Publications
Quickly jump to the following years directly: 2009, 2008, 2007, 2006, 2005, 2004, 2003, 2002, 2001, 2000
Theoretical Biochemistry Group
Institute for Theoretical Chemistry
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2009
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09-001 Peter Schuster Welche Voraussetzungen benötigt Spitzenforschung und woran kann man ihre Ergebnisse messen? ÖAW Almanach, 158: 277-282, 2009 |
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09-002 Paul E. Phillipson and Peter Schuster Modeling by Nonlinear Differential Equations: Dissipative and Conservative Processes World Scientific, Hackensack, NJ, 2009 |
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09-003 Peter Schuster Free will, information, quantum mechanics, and biology. It pays to distinguish different forms of free choice and information Complexity, 15(1): 8ñ10, 2009 |
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09-004 Peter Schuster Genotypes and phenotypes in the evolution of molecules European Review, 17: 281ñ319, 2009 |
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09-005 Ivo L. Hofacker RNA secondary structure analysis using the Vienna RNA Package In A.D. Baxevanis and D.B. Davison, editors Current Protocols in Bioinformatics, volume 1. John Wiley & Sons, 2009 |
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09-006 German G. Leparc, Thomas Tuchler, Gerald Striedner, Karl Bayer, Peter Sykacek, Ivo L. Hofacker and David P. Kreil Model-based probe set optimization for high-performance microarrays Nucl.Acids Res., 37: e18, 2009 |
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09-007 Ronny Lorenz, Christoph Flamm and Ivo L. Hofacker 2d projections of RNA folding landscapes In I. Grosse, S. Neumann, S. Posch, F. Schreiber, and P.F. Stadler, editors, German Conference on Bioinformatics 2009 volume 157 of Lecture Notes in Informatics, pages 11ñ20, Bonn, Gesellschaft f. Informatik, 2009 |
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09-008 Thomas A. Jones, Wolfgang Otto, Manja Marz, Sean R. Eddy and Peter F. Stadler A survey of nematode SmY RNAs RNA Biology, 6: 5-8, 2009 |
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09-009 Frank Jühling, Mario Mörl, Roland K. Hartmann, Mathias Sprinzl, Peter F. Stadler and Joern Pütz tRNAdb 2009: compilation of tRNA sequences and tRNA genes Nucleic.Acids Research, 37: D159-D162, 2009 |
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09-010 Gil Benkö, Florian Centler, Peter Dittrich, Christoph Flamm, Bärbel M. R. Stadler and Peter F. Stadler A Topological Approach to Chemical Organization Alife, 15: 71-88, 2009 |
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09-011 Gavin C. Conant and Peter F. Stadler Solvent exposure imparts similar selective pressures across a range of yeast proteins Mol.Biol.Evol., 26: 1155-1161, 2009 |
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09-012 Claudia S. Copeland, Manja Marz, Dominic Rose, Jana Hertel, Paul J. Brindley, Clara Bermudez Santana, Stephanie Kehr, Camille Stephan Otto-Attolini and Peter F. Stadler Homology-Based Annotation of Non-coding RNAs in the Genomes of Schistosoma mansoni and Schistosoma japonicum BMC Genomic, 10: 464, 2009 |
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09-013 Karen E. Chambers, Ryan McDaniell, Jeremy F. Raincrow, Maya Deshmukh, Peter F Stadler and Chi-hua Chiu Hox cluster duplications in the basal teleost Hiodon alosoides (Osteoglossomorpha) Th.Biosci., :online first , 2009 |
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09-014 Jana Hertel, Danielle de Jong, Manja Marz, Dominic Rose, Hakim Tafer, Andrea Tanzer, Bernd Schierwater and Peter F. Stadler Non-Coding RNA Annotation of the Genome of Trichoplax adhaerens Nucleic Acids Res., 37: 1602-1615, 2009 |
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09-015 Michael Hiller, Sven Findeiss, Claudia Nickel, Sandro Lein, Manja Marz, Dominik Rose, Christine Schulz, Rolf Backofen, Sonja J. Prohaska, Gunter Reuter and Peter F. Stadler Conserved Introns Reveal Novel Transcripts in Drosophila melanogaster Genome Res., : 19(7) , 1289-1300, 2009 |
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09-016 Markus Riester, Peter F. Stadler and Konstantin Klemm FRANz: Fast reconstruction of wild pedigrees Bioinformatics, 25: 2134-2139, 2009 |
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09-017 Konstantin Klemm and Peter F. Stadler A note on fundamental, non-fundamental, and robust cycle bases Discrete Appl.Math., 157: 2432-2438 , 2009 |
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09-018 Axel Mosig, T¸rker Biyikoglu, Sonja J. Prohaska and Peter F. Stadler Discovering cis-regulatory modules by optimizing barbecues Discr.Appl.Math., 157: 2458-2468, 2009 |
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09-019 David Langenberger, Clara Bermudez-Santana, Jana Hertel, Philipp Khaitovich, Steve Hoffmann and Peter F. Stadler Evidence for Human microRNA-Offset RNAs in Small RNA Sequencing Data Bioinformatics, 25(18): 2298-301, 2009 |
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09-020 W.N. Gansterer, A.R. Gruber and C. Pacher Non-splitting Tridiagonalization of Complex Symmetric Matrices ICCS 2009, Part I, LNCS 5544, Springer-Verlag Berlin, pp. 481-490, 2009 |
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09-021 Konstantin S. Rutkowski, Alfred Karpfen, Sonia M. Melikova, Wouter A. Herrebout, Alexander Koll, Peter Wolschann and Benjamin J. van der Veken Cryospectroscopic and ab initio studies of haloform-trimethylamine H-bonded complexes Phys.Chem.Chem.Phys., 11: 1551-1563, 2009 |
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09-022 Pornpan Pungpo, Auradee Punkvang, Patchreenart Saparpakorn, Peter Wolschann and Supa Hannongbua Recent Advances in NNRTI Design: Computer-Aided Molecular Design Approaches Curr.Comp.-Aided Drug Design, 5: 1-12, 2009 |
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09-023 Chakguy Prakasvudhisarn, Peter Wolschann and Luckhana Lawtrakul Predicting Complexation Thermodynamic Parameters of βCyclodextrin with Chiral Guests by Using Swarm Intelligence and Support Vector Machines Int.J.Mol.Sci., 10: 2107-2121, 2009 |
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09-024 Kirsten Knape, Anton Beyer, Anna Stary, Gerhard Buchbauer and Peter Wolschann Evolutionary trace of human odorant receptors of chromosome 17 Flavour Fragr.J., 24: 192-197, 2009 |
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09-025 Sharareh Salar Behzadi, Chakguy Prakasvudhisarn, Johanna Klocker,Peter Wolschann and Helmut Viernstein Comparison between two types of Artificial Neural Networks used for validation of pharmaceutical processes Powder Technology, 195: 150ñ157, 2009 |
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09-026 Iris Stappen, Gerhard Buchbauer, Wolfgang Robien and Peter Wolschann 13C-NMR spectra of santalol derivatives: a comparison of DFT-based calculations and database-oriented prediction techniques Magn.Reson.Chem., 47: 720ñ726, 2009 |
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09-027 Walter Snorr, Elisabeth Liedl, Petra Weiss-Greiler, Helmut Viernstein, Peter Wolschann Density functional calculations on meloxicamñβ-cyclodextrin inclusion complexes Int.J.Pharma., 381: 146-152, 2009 |
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09-028 Piyarat Nimmanpipug, Vannajan S. Lee, Peter Wolschann and Supot Hannongbua Litchi chinensis-derived terpenoid as anti-HIV-1 protease agent: structural design from molecular dynamics simukations Mol.Sim., 35: 673-680, 2009 |
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09-029 Alfred Karpfen, Elisabeth Liedl and Peter Wolschann Diazene, a Potential New Hydrogen Bond Donor and Acceptor with Blue-Shifted NñH Stretching Modes: A Theoretical Study Polish J.Chem., 83: 933-942, 2009 |
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09-030 J.C. Sancho-GarcÌa, Alfred Karpfen Theoretical approach to the conformational analysis of heteroaromatic dimers: 2-(2-Thienyl)pyrrole, 2-(2-thienyl)furan, and 2-(2-furyl)pyrrole Chem.Phys.Letters, 473: 49-56, 2009 |
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09-031 Alfred Karpfen and Eugene S. Kryachko On the Intramolecular Origin of the Blue Shift of A - H Stretching Frequencies: Triatomic Hydrides HAX J.Phys.Chem.A, 113: 5217-5223, 2009 |
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09-032 K.S. Rutkowski, Alfred Karpfen, S.M. Melikova and P. Rodziewicz Blue and Red Frequency Shift Effects Related with XAñH∑∑∑BñY Complex Formation Polish J.Chem., 83: 965-980, 2009 |
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09-033 Mario Vazdara, Mirjana Eckert-Maksic, Mario Barbatti and Hans Lischka Excited-state non-adiabatic dynamics simulations of pyrrole Mol.Phys., 107: 845-854, 2009 |
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09-034 Mario Barbatti, Adelia J. Aquino, Hans Lischka, Christian Schriever,Stefan Lochbrunner and Eberhard Riedle Ultrafast internal conversion pathway and mechanism in 2-(2'-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems Phys.Chem.Chem.Phys., 11: 1406-1415, 2009 |
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09-035 Mario Barbatti, Hans Lischka, Susanne Salzmann and Christel M. Marian UV excitation and radiationless deactivation of imidazol J.Chem.Phys., 130: 034305, 2009 |
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09-036 Jiri Pittner , Hans Lischka and Mario Barbatt Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings Chem.Phys., 356: 147-152, 2009 |
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09-037 Bernhard Sellner, Mario Barbatti and Hans Lischka Dynamics starting at a conical intersection: Application to the photochemistry of pyrrole J.Chem.Phys., 131: 024312, 2009 |
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09-038 Itamap Borges Jr., Adelia J.A. Aquino, Mario Barbatti and Hans Lischka The Electronically Excited States of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine): Vertical Excitations Int.J.Quant.Chem., 109: 2348ñ2355, 2009 |
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09-039 Daniel Tunega, Martin H. Gerzabek, Georg Haberhauer, Kai U. Totsched and Hans Lischka Model study on sorption of polycyclic aromatic hydrocarbons to goethite J.of Colloid and Interf.Sci., 330: 244ñ249, 2009 |
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09-040 Felix Plasser, Mario Barbatti, Adelia J.A. Aquino and Hans Lischka Excited-State Diproton Transfer in [2,2'-Bipyridyl]-3,3'-diol: the Mechanism Is Sequential, Not Concerted J.Phys.Chem.A., 113: 8490ñ8499, 2009 |
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09-041 Ivelina Georgieva, Lubomir Benco, Daniel Tunega, Natasha Trendafilova, Jürgen Hafner and Hans Lischka Multiple adsorption of NO on cobalt-exchanged chabazite, mordenite, and ferrierite zeolites: A periodic density functional theory study J.Chem.Phys., 131: 054101, 2009 |
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09-042 Mirjana Eckert-Maksic, Hans Lischka, Zvonimir B. Maksic and Mario Vazdar The Isomerization Barrier in Cyanocyclobutadienes: An ab Initio Multireference Average Quadratic Coupled Cluster Study J.Phys.Chem.A, 113: 8351ñ8358, 2009 |
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09-043 Adelia J.A. Aquino, Felix Plasser, Mario Barbatti, Hans Lischka Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations Croat.Chem.Acta, 82: 105-114, 2009 |
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09-044 Adelia J.A. Aquino, Daniel Tunega, Gabriele E. Schaumann, Georg Haberhauer, Martin H. Gerzabek and Hans Lischka Stabilizing Capacity of Water Bridges in Nanopore Segments of Humic Substances: A Theoretical Investigation J.Phys.Chem.C, 113: 16468ñ16475, 2009 |
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09-045 Jaroslaw J. Szymczak, Mario Barbatti, Jason T. Soo Hoo, Jaclyn A. Adkins, Theresa L. Windus, Dana Nachtigallova, Hans Lischka Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State J.Phys.Chem. A, 113: 12686ñ12693, 2009 |
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09-046 Jaroslaw J. Szymczak, Mario Barbatti, Hans Lischka Is the Photoinduced Isomerization in Retinal Protonated Schiff Bases a Single- or Double-Torsional Process? J.Phys.Chem. A, 113: 11907ñ11918, 2009 |
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09-047 Vladimir Lukes, Roland Solc, Hans Lischka and Harald Friedrich Kauffmann Theoretical Study of the Relations between Structure and Photophysical Properties of Model Oligofluorenes with Central Keto Defect J.Phys.Chem. A, 113: 14141ñ14149, 2009 |
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09-048 Christoph Uiberacker and Werner Jakubetz Strong-field dipole resonance: Limiting analytical cases Phys.Rev.A, 80: 063406, 2009 |
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09-049 Bernhard Helffer, Thomas Hoffmann-Ostenhof and S. Terracini Nodal domains and spectral minimal partitions Ann.I.H. PoincarÈ, 26: 101ñ138, 2009 |
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09-050 Soren Fournais, Maria Hoffmann-Ostenhof, Thomas Hoffmann-Ostenhof and Thomas Ostergaard Sorensen Analytic structure of solutions to multiconfiguration equations J.Phys.A:Math.Theor., 42: 315208, 2009 |
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09-051 Soren Fournais, Maria Hoffmann-Ostenhof, Thomas Hoffmann-Ostenhof and Thomas Ostergaard Sorensen Analtic Structure of Mandy-Body Coulombic Wave Functions Commun.Math.Phys., 289: 291-310, 2009 |
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09-052 Virginie Bonnaillie-Noel, Bernhard Helffer and Thomas Hoffmann-Ostenhof Aharonov-Bohm Hamiltonians, isospectrality and minimal partitions J.Phys.A:Math.Theor., 42: 185203, 2009 |
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09-053 Katharina F. Pirker, Christopher W.M. Kay, Klaus Stolze, Daniel Tunega, Thomas G. Reichenauer and Bernhard A. Goodman Free radical generation in rosmarinic acid investigated by electron paramagnetic resonance spectroscopy Free Radical Res., 43: 47-57, 2009 |
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09-054 Joyce Ferreira Severino, Bernhard A. Goodman, Christopher W.M. Kay, Klaus Stolze, Daniel Tunega, Thomas G. Reichenauer and Katharina F. Pirker Free radicals generated during oxidation of green tea polyphenols: Electron paramagnetic resonance spectroscopy combined with density functional theory calculations Free Radical Biol.Med., 46: 1076-1088, 2009 |
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09-055 Andreas Bernthaler, Irmgard Mühlberger, Raul Fechete, Paul Perco, Arno Lukas and Bernd Mayer A dependency graph approach for the analysis of differential gene expression profiles Mol.BioSyst., 5: 1720ñ1731, 2009 |
2008
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08-001 Peter Schuster Modeling in biological chemistry. From biochemical kinetics to systems biology Monatsh.Chem., 139: 427-446, 2008 |
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08-002 Peter Schuster and Peter Wolschann Editorial: Computational chemistry Monatsh.Chem., 139: III-IV, 2008 |
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08-003 Peter Schuster The mathematics of Darwinian systems Appendix for the book: Manfred Eigen, From Strange Simplicity to Complex Familiarity, Vol.I, 2008 |
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08-004 Peter Schuster Was heißt und zu welchem Ende benötigt man eine Akademie der Wissenschaften? Österreichische Akademie der Wissenschaften 2006-2008 Almanach, 157: 297-310, 2008 |
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08-005 Peter Schuster and Anton Zeilinger Vom Radiuminstitut zum Forschungsträger Österreichische Akademie der Wissenschaften 2006-2008 Almanach, 157: 277-282, 2008 |
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08-006 Peter Schuster and Peter F. Stadler Nature and Evolution of Early Replicons In: Domingo, E. and Parrish, C. R. and Holland, J. Nature and Evolution of Early Replicons Academic Press, London, UK, pages 1-41, 2008 |
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08-007 Christoph Flamm and Ivo L. Hofacker Beyond energy minimization: Approaches to the kinetic folding of RNA Monatsh.Chem., 139: 447-457, 2008 |
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08-008 Andreas R. Gruber, Dorota Koper-Emde, Manja Marz, Hakim Tafer, Stephan Bernhart, Gregor Obernosterer, Axel Mosig, Ivo L. Hofacker, Peter F. Stadler, and Bernd-Joachim Benecke Invertebrate 7SK snRNAs J.Mol.Evol., 66: 107-115, 2008 |
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08-009 Radka S. Varekova, Ivan Bradac, Martin Plchut, Michal Skrdla, Michael Wacenovsky, Helmuth Mahr, Georg Mayer, Herbert Tanner, Hermann Brugger, Josef Withalm, Peter Lederer, Heinrich Huber, Gerhard Gierlinger, Ronald Graf, Hakim Tafer, Ivo L. Hofacker, Peter Schuster, and Martin Polcik www.rnaworkbench.com: A new program for analyzing RNA interference Comput.Methods Programs Biomed., 90: 89-94, 2008 |
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08-010 Andreas R. Gruber, Stefan H. Bernhart, Ivo L. Hofacker, and Stefan Washietl Strategies for measuring evolutionary conservation of RNA secondary structures BMC Bioinformatics, 9: 122, 2008 |
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08-011 Jana Hertel, Ivo L. Hofacker, and Peter F. Stadler SnoReport: Computational identification of snoRNAs with unknown targets Bioinformatics, 249: 158-164, 2008 |
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08-012 Athanasius F. Bompfünewerer, Rolf Backofen, Stephan H. Bernhart, Jana Hertel, Ivo L. Hofacker, Peter F. Stadler, and Sebastian Will Variations on RNA folding and alignment: Lessons from benasque J.Math.Biol., 56: 119-144, 2008 |
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08-013 Hakim Tafer, Stefan L. Ameres, Gregor Obernosterer, Christoph A. Gebeshuber, Renee Schroeder, Javier Martinez, and Ivo L. Hofacker The impact of target site accessibility on the design of effective siRNAs Nature Biotech., 26: 578-583, 2008 |
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08-014 Michael Geis, Christoph Flamm, Michael T. Wolfinger, Andrea Tanzer, Ivo L. Hofacker, Martin Middendorf, Christian Mandl, Peter F. Stadler, and Caroline Thurner Folding kinetics of large RNAs J.Mol.Biol., 379: 160-173, 2008 |
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08-015 Christoph Jöchl, Mathieu Rederstorff, Jana Hertel, Peter F. Stadler, Ivo L. Hofacker, Markus Schrettl, Hubertus Haas, and Alexander Hüttenhofer Small ncRNA transcriptome analysis from Aspergillus fumigatus suggests a novel mechanism for regulation of protein-synthesis Nucleic Acids Res., 36: 2677-2689, 2008 |
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08-016 Ulrike Mückstein, Hakim Tafer, Stephan H. Bernhard, Maribel Hernandez-Rosales, Jörg Vogel, Peter F. Stadler and Ivo L. Hofacker Translational control by RNA-RNA interaction: Improved computation of RNA-RNA binding thermodynamics In M. Elloumi, J. Küng, M. Linial, R. Murphy, K. Schneider and C. Toma, eds., Bioinformatics Research and Development volume 13, pages 114-127, of Communications in Computer and Information Science, Springer Verlag, 2008 |
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08-017 Andreas R. Gruber, Ronny Lorenz, Stephan H Bernhart, Richard Neuböck and Ivo L. Hofacker The Vienna RNA websuite Nucl.Acids Res., 36: W70-W74, 2008 |
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08-018 Konstantin Klemm, Christoph Flamm and Peter F. Stadler Funnels in Energy Landscapes Eur.J.Phys.B, 63: 387-391, 2008 |
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08-019 Alexander Ullrich and Christoph Flamm Functional Evolution of Ribozyme-Catalysed Metabolisms in a Graph-Based Toy-Universe Lecture Notes Bioinf., 5307: 0028, 2008 |
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08-020 Dominic Rose, Jana Hertel, Kristin Reiche, Jörg Hackermüller and Peter F. Stadler NcDNAlign: Plausible Multiple Alignments of Non-Protein-Coding Genomic Sequences Genomics, 92: 65-74, 2008 |
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08-021 Andreas R. Gruber, Carsten Kilgus, Axel Mosig, Ivo L. Hofacker, Wolfgang Hennig and Peter F. Stadler Arthropod 7SK RNA Mol.Biol.Evol., 25: 1923-1930, 2008 |
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08-022 Sonja J. Prohaska and Peter F. Stadler Genes Theory Biosci., 127: 215-221, 2008 |
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08-023 Sonja J. Prohaska and Peter F. Stadler A Story of Growing Confusion: Genes and Their Regulation In: Rubem P. Mondaini, Rui Dilao Biomat eds., International Symposium on Mathematical and Computational Biology World Scientific, Singapore , pp.325-345, 2008 |
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08-024 Andreas W.M. Dress, Christoph Flamm, Guido Fritzsch, Stefan Grünewald, Matthias Kruspe, Sonja J. Prohaska and Peter F. Stadler Noisy: Identification of problematic columns in multiple sequence alignments Alg.Mol.Biol., 3: 7, 2008 |
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08-025 Sonja J. Prohaska, Guido Fritzsch, Peter F. Stadler Rate Variations, Phylogenetics, and Partial Orders In: M. Ahdesmäki, K. Strimmer, N. Radde, J. Rahnenführer, K. Klemm, H. Lähdesmäki, O. Yli-Harja, eds. Fifth Workshop on Computational System Biology, WCSB 2008, TU Tampere, 2008 |
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08-026 Chris T. Amemiya, Sonja J. Prohaska, Alicia Hill-Force, April Cooke, Jessica Wasserscheid, David E. K. Ferrier, Juan Pacual Anaya, Jordi Garcia-Fern&agrav;ndez, Ken Dewar and Peter F. Stadler The Amphioxus Hox Cluster: Characterization, Comparative Genomics, and Evolution J.Exp.Zool.MDE, 310B: 465-477, 2008 |
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08-027 Jörg Lehmann, Peter F. Stadler, Sonja J. Prohaska SynBlast: Assisting the Analysis of Conserved Synteny Information BMC Bioinformatics, :9 351, 2008 |
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08-028 Mingyi Xie, Axel Mosig, Xiaodong Qi, Yang Li, Peter F. Stadler and Julian J.-L. Chen Structure and Function of the Smallest Vertebrate Telomerase RNA from Teleost Fish J.Biol.Chem., 283: 2049-2059, 2008 |
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08-029 Guido Fritzsch, Manja U. Böhme, Mike Thorndyke, Hiroaki Nakano, Olle Israelsson, Thomas Stach, Martin Schlegel, Thomas Hankeln and Peter F. Stadler A PCR Survey of Xenoturbella bocki J.Exp.Zool.B: Mol.Dev.Evol., 310B: 278-284, 2008 |
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08-030 Veiko Krauss, Christian Thümmler, Franziska Georgi, Jörg Lehmann, Peter F. Stadler and Carina Eisenhardt Near intron positions are reliable phylogenetic markers: An application to Holometabolous Insects Mol.Biol.Evol, 25:821-830 , 2008 |
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08-031 Marleen Perseke, Guido Fritzsch, Kai Ramsch, Matthias Bernt, Daniel Merkle, Martin Middendorf, Detlef Bernhard, Peter Stadler and Martin Schlegel Evolution of Mitochondrial Gene Orders in Echinoderms Mol.Phylog.Evol., 47: 855-864, 2008 |
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08-032 Tanja Gesell and Stefan Washietl Dinucleotide Controlled Null Models for Comparative RNA Gene Prediction BMC Bioinformatics, 9: 248, 2008 |
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08-033 Stefan Washietl, Rainer Machne and N. Goldman Evolutionary Footprints of Nucleosome Positions in Yeast Trends in Genetics, doi:10.1016/j.tig.2008.09.003, 2008 |
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08-034 V.J. Lynch, Andrea Tanzer, Y. Wang, F.C. Leung, B. Gellersen, D. Emera, Günter P. Wagner Adaptive Changes in the Transcription Factor HoxA-11 are Essential for the Evolution of Pregnancy in Mammals Proc.Natl.Acad.Sci.USA, : , 2008 |
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08-035 Gregor Obernosterer, Hakim Tafer and Javier Martinez Target site effects in the RNA interference and microRNA pathways Biochem.Soc.Trans., :36 1216-1219, 2008 |
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08-036 Anna Stary, Yinon Shafrir, Steffen Hering, Peter Wolschann and H. Robert Guy Structural Model of the Cav1.2 Pore Channels, 2: 210-215, 2008 |
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08-037 Steffen Hering, Stanislav Beyl, Anna Stary, Michaela Kudrnac, Annette Hohaus, Robert H. Guy and Eugen Timin Pore stability and gating in voltage-activated calcium channels Channels, 2: 61-69, 2008 |
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08-038 Anna Stary, Michaela Kudrnac, Stanislav Beyl, Annette Hohaus, Eugen Timin, Peter Wolschann, H. Robert Guy and Steffen Hering Molecular Dynamics and Mutational Analysis of a Channelopathy mutation in the IIS6 Helix of Cav1.2 Channels, 2: 116-223, 2008 |
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08-039 Iris Stappen, Joris Höfinghoff, Susanne Friedl, Claudia Pammer, Peter Wolschann and Gerhard Buchbauer Structure-activity relationships of sandalwood odorants: Total synthesis and fragrance properties of cyclopropano-β-santalol Europ.J.med.Chem., 43: 1525-1529, 2008 |
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08-040 Speranta Avram, Heinz Berner, Adina L. Milac, and Peter Wolschann Quantitative structure-activity relationship studies on membrane receptors inhibition by antipsychotic drugs. Application to schizophrenia treatment Monatsh.Chem., 139: 407-426, 2008 |
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08-041 Kirsten Knape, Anton Beyer, Anna Stary, Gerhard Buchbauer and Peter Wolschann Genomics of selected human odorant receptors Monatsh.Chem., 139: 1537-1544, 2008 |
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08-042 Alfred Karpfen, Elisabeth Liedl, Walter Snor, Helmut Viernstein, Petra Weiss-Greiler, and Peter Wolschann Density functional calculations on cyclodextrins Monatsh.Chem., 139: 363-371, 2008 |
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08-043 Alfred Karpfen Theoretical Characterization of the Trends in Halogen Bonding Struct.Bond., 126: 1-15, 2008 |
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08-044 Mario Barbatti, Matthias Ruckenbauer, Jaroslaw J. Szymczak, Adelia J.A. Aquino, and Hans Lischka Nonadiabatic Excited-State Dynamics of Polar -Systems and Related Model Compounds of Biological Relevance Phys.Chem.Chem.Phys, 10: 482-494, 2008 |
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08-045 H. Köppel, Bernd Schubert, and Hans Lischka Conical Intersections and Strong Nonadiabatic Coupling Effects in Singlet-Excited Acetylene: an ab initio Quantum Dynamical Study Chem.Phys., 343: 319-328, 2008 |
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08-046 Ivana Antol, Mario Barbatti, Mirjana Eckert-Maksic, and Hans Lischka Quantum Chemical Calculations of Electronically Excited States: Formamide, its Protonated Form and Alkali Cation Complexes as Case Studies Monatsh.Chemie, 139: 319-328, 2008 |
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08-047 Vladimir Lukes, Katarina Matuszna, Peter Rapta, Roland Solc, Lothar Dunsch, Adelia J.A. Aquino, and Hans Lischka Experimental and theoretical study of model ladder fluoranthenopyracylene with two-dimensional? π-conjugation upon charging: Structure and optical properties J.Phys.Chem., C 112: 3949-3958, 2008 |
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08-048 Christian Schriever, Mario Barbatti, Kai Stock, Adelia J. A. Aquino, Daniel Tunega, Stefan Lochbrunner, Eberhard Riedle , Regina de Vivie-Riedle and Hans Lischka The interplay of skeletal deformations and ultrafast excited state intramolecular proton transfer: Experimental and theoretical investigation of 10-hydroxybenzo[h]quinoline Chem.Phys., 347: 446-461, 2008 |
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08-049 Gunther Zechmann and Mario Barbatti Ab Initio Study of the Photochemistry of Aminopyrimidine Int.J.Quant.Chem, 108: 1266-1276, 2008 |
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08-050 Adelia J.A. Aquino, Daniel Tunega, Hasan Pašalic, Georg Haberhauer, Martin H. Gerzabek and Hans Lischka The thermodynamic stability of hydrogen bonded and cation bridged complexes of humic acid models-A theoretical study Chem.Phys., 349: 69-76, 2008 |
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08-051 Mario Barbatti, S. Belz, M. Leibscher, Hans Lischka and J. Manz Sensitivity of femtosecond quantum dynamics and control with respect to non-adiabatic couplings: Model simulations for the cis-trans isomerization of the dideuterated methaniminium cation Chem.Phys., 350: 145-153, 2008 |
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08-052 Mario Barbatti, Adelia J.A. Aquino and Hans Lischka Theoretical investigation of the mode-specific induced non-radiative decay in 2-pyridone Chem.Phys., 349: 278-286, 2008 |
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08-053 Ron Shepard, Gary S. Kedziora, Hans Lischka, Isaiah Shavitt, Thomas Müller, Peter G. Szalay, Mihaly Kallay, Michael Seth The accuracy of molecular bond lengths computed by multireference electronic structure methods Chem.Phys., 349: 37-57, 2008 |
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08-054 Jaroslaw J. Szymczak, Mario Barbatti and Hans Lischka Mechanism of Ultrafast Photodecay in Restricted Motions in Protonated Schiff Bases: The Pentadieniminium Cation J.Chem.Theory Comput., 4: 1189-1199, 2008 |
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08-055 Mario Barbatti and Hans Lischka Nonadiabatic Deactivation of 9H-Adenine: A Comprehensive Picture Based on Mixed Quantum-Classical Dynamics J.Am.Chem.Soc., 130: 6831-6839, 2008 |
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08-056 Adelia J.A. Aquino, Daniel Tunega, Georg Haberhauer, Martin H. Gerzabek, Hans Lischka Acid-base properties of a goethite surface model: A theoretical view Geochim.Cosmochim. Acta, 72: 3587-3602, 2008 |
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08-057 Evan B. Wang, Carol A. Parish and Hans Lischka An extended multireference study of the electronic states of para-benyne J.Chem.Phys., 129: 044306-1-8, 2008 |
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08-058 Mario Barbatti, Horst Köppel, Ron Shepard and Peter G. Szalay Electron correlation and molecular dynamics for excited states and photochemistry Chem.Phys., 349: vii-viii, 2008 |
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08-059 Gunther Zechmann and Mario Barbatti Photophysics and Deactivation Pathways of Thymine J.Phys.Chem.A, 112: 8273-8279, 2008 |
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08-060 Mario Barbatti, Bernhard Sellner, Adelia J.A. Aquino and Hans Lischka Nonadiabatic excited-state dynamics of aromatic heterocycles: Toward the time-resolved simulation of nucleobases In:Radiation Induced Molecular Phenomena in Nucleic Acids, Eds.: M.K. Shukla and J. Leszczynski, Springer Science Business Media B.V., 209-235, 2008 |
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08-061 Daniel Tunega, Martin H. Gerzabek, Georg Haberhauer, Kai U. Totsched and Hans Lischka Model study on sorption of polycyclic aromatic hydrocarbons to goethite J. of Colloid and Interface Sci., 330: 244-249, 2008 |
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08-062 Ivana Antol, Mirjana Eckert-Maksic, Milan Oncak, Petr Slavicek and Hans Lischka Photodissociation Pathways of Acetone upon Excitation into the 3s State: Adiabatic Versus Diabatic Mechanism Collect.Czech.Chem.Commun., 73: 1475ñ1494, 2008 |
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08-063 Vladimir Lukes, Roland Solc, Mario Barbatti, Marcus Elstner, Hans Lischka and Harald-Friedrich Kauffmann Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach J.Chem.Phys., 129: 164905, 2008 |
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08-064 Daniel Tunega, Adelia J.A. Aquino, Georg Haberhauer, Martin H. Gerzabek and Hans Lischka In: Hydrogen Bonds and Solvent Effects in Soil Processes: A Theoretical View, S.Canuto (ed.), Solvation Effects on Molecules and Biomolecules, Springer Science+Business Media B.V., pages 321ñ347, 2008. |
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08-065 Ivana Antol, Mario Vazdar, Mario Barbatti and Mirjana Eckert-Maksic The effect of protonation on the photodissociation processes in formamide - An ab initio surface hopping dynamics study Chem.Phys., 349: 308-318, 2008 |
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08-066 Markus Seidl, Christoph Uiberacker and Werner Jakubetz Pulse-Train Control of Multiphoton Transitions in Anharmonic Progressions: Resonance Loci and Resonance Ridges Chem.Phys., 349: 296-307, 2008 |
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08-067 Eva Scholtzova, Lubomir Benco and Daniel Tunega A Model Study of Dickite Intercalated with Formamide and N-Methylformamide Phys.Chem.Miner., 35: 299-309, 2008 |
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08-068 Maria Hoffmann-Ostenhof, Thomas Hoffmann-Ostenhof, Ari Laptev, Jesper Tidblom Many-Particle Hardy Inequalities J.Lond.Math.Soc., 77:99-114 , 2008 |
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08-069 Soren Fournais, Maria Hoffmann-Ostenhof, Thomas Hoffmann-Ostenhof, Thomas Oestergaard Soerensen Positivity of the spherically averaged atomic one-electron density Math. Z., 259: 123-130, 2008 |
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08-070 Ronald Rapberger, Paul Perco, Cornelia Sax, Thomas Panger, Christian Siehs, Dietmar Pils, Andreas Bernthaler, Arno Lukas, Bernd Mayer and Michael Krainer Linking the ovarian cancer transcriptome and immunome BMC Systems Biology, 2: 1-15, 2008 |
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08-071 Paul Perco , Julia Wilflingseder , Andreas Bernthaler , Martin Wiesinger , Michael Rudnicki , Barbara Wimmer , Bernd Mayer , Rainer Oberbauer Biomarker candidates for cardiovascular disease and bone metabolism disorders in chronic kidney disease: a systems biology perspective J.Cell.Mol.Med., 12: 1-13, 2008 |
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08-072 Johannes Söllner, Rainer Grohmann, Ronald Rapberger, Paul Perco, Arno Lukas and Bernd Mayer Analysis and prediction of protective continuous B-cell epitopes on pathogen proteins Immun.Res., 4: 1-17, 2008 |
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08-073 Markus Seidl, Mihajlo Etinski, Christoph Uiberacker and Werner Jakubetz Pulse-train control of branching processes: Elimination of background- and intruder state population J.Chem.Phys., 129: 234305, 2008 |
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08-074 James Lu, Stefan M¸ller, Rainer Machne, Christoph Flamm SBML ODE Solver Library: Extensions for Inverse Analysis In: Fifth International Workshop on Computational Systems Biology WCSB 2008 June 11- 13, Leipzig, Germany / M. Ahdesmaki (Ed.) Tampere International Center for Signal Processing Series, 41: 93-96, 2008. |
2007
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07-001 Peter Schuster, Stefanie Widder, and J. Schicho Dynamic Patterns of Gene Regulation I: Simple Two Gene Systems J.Theor.Biol., 241: 395-419, 2007. |
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07-002 Peter Schuster Evolution und Design In: Schöpfung und Evolution, Eds. S. O. Horn, S. Wiedehofer Eine Tagung mit Papst Benedikt XVI, Castel Gandolfo, IT, Sankt Ulrich Verlag GmbH, Augsburg, DE, pages 25-56, 2007. |
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07-003 James Lu, Heinz W. Engl, Rainer Machne, and Peter Schuster Inverse Bifurcation Analysis of a Model for the Mammalian G1/S Regulatory Module Lecture Notes in Computer Science, 4414: 168-184, 2007. |
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07-004 Christoph Flamm, Lukas Endler, Stefan Müller, Stefanie Widder and P. Schuster A Minimal and Self-Consistent in silico Cell Model Based on Macromolecular Interactions Phil.Trans.Roy.Soc.B, 362: 1831-1839, 2007. |
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07-005 Peter Schuster The Role of Nonlinear Dynamics from Physics to Biology. Selforganization - An old Paradigm Revisited Complexity, 12(4): 9-11, 2007. |
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07-006 Peter Schuster Ursprung des Lebens aus der Sicht der Chemie In P. Walde and F. Kraus, editors, An den Grenzen des Wissens, pages 147-184. vdf Hochschulverlag AG der ETH Zürich, Zürich, CH, 2007. |
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07-007 Peter Schuster The Beginning of the End of the Holism Versus Reductionism Debate ? Molecular Biology Goes Cellular and Organismic Complexity, 13(1): 10-13, 2007. |
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07-008 Ivo L. Hofacker and Peter F. Stadler RNA Secondary Structure In: Bioinformatics: From Genomes to Therapies, T. Lengauer (ed), Wiley-VCH, Weinheim, Germany, pp.439-489, 2007. |
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07-009 The Athanasius F. Bompfünewerer Consortium: Rolf Backofen, Stephan H. Bernhart, Christoph Flamm, Claudia Fried, Guido Fritzsch, Jörg Hackermüller, Jana Hertel, Ivo L. Hofacker, Kristin Missal, Axel Mosig, Sonja J. Prohaska, Dominic Rose, Peter F. Stadler, Andrea Tanzer, Stefan Washietl and Sebastian Will RNAs Everywhere: Genome-Wide Annotation of Structured RNAs J.Exp.Zool.(Mol.Dev.Evol.), 308B: 1-25, 2007. |
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07-010 The ENCODE Consortium Identification and Analysis of Functional Elements in 1% of the Human Genome by the ENCODE Pilot Project Nature, 447: 799-816, 2007. |
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07-011 Stefan Washietl, Jakob S. Pedersen, Jan O. Korbel, Andreas Gruber, Jörg Hackermüller, Jana Hertel, Manja Lindemeyer, Kristin Reiche, Claudia Stocsits, Andrea Tanzer, Catherine Ucla, Carine Wyss, Stylianos E. Antonarakis, France Denoeud, Julien Lagarde, Jorg Drenkow, Philipp Kapranov, Thomas R. Gingeras, Roderic Guigó, Michael Snyder, Mark B. Gerstein, Alexandre Reymond, Ivo L. Hofacker, and Peter F. Stadler Structured RNAs in the ENCODE Selected Regions of the Human Genome Genome Res., 17: 852-864, 2007. |
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07-012 Philipp Kapranov, Jill Cheng, Sujit Dike, David A. Nix, Radharani Duttagupta, Aarron T. Willingham, Peter F. Stadler, Jana Hertel, Jörg Hackermüller, Ivo L. Hofacker, Ian Bell, Evelyn Cheung, Jorg Drenkow, Erica Dumais, Sandeep Patel, Gregg Helt, Madhavan Ganesh,Srinka Ghosh, Antonio Piccolboni, Victor Sementchenko, Hari Tammana, and Thomas R. Gingeras RNA Maps Reveal New RNA Classes and a Possible Function for Pervasive Transcription Science, 316: 1484-1488, 2007. |
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07-013 Andreas R. Gruber, Richard Neuböck, Ivo L. Hofacker, and Stefan Washietl The RNAz Web Server: Prediction of Thermodynamically Stable and Evolutionarily Conserved RNA Structures Nucl.Acids Res., 447: 799-816, 2007. |
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07-014 Sebastian Will, Kristin Reiche, Ivo L. Hofacker, Peter F. Stadler, and Rolf Backofen Inferring Non-Coding RNA Families and Classes by Means of Genome-Scale Structure-Based Clustering PLoS Comp. Biol., 3: e65, 2007 |
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07-015 Stefan E. Seemann, Michael J. Gilchrist, Ivo L. Hofacker, Peter F. Stadler and Jan Gorodkin Detection of RNA Structures in Porcine EST Data and Related Mammals BMC Genomics, 8: 316, 2007 |
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07-016 Ivo L. Hofacker RNA Consensus Structure Prediction with RNAalifold In Nicholas Bergman, editor, Comparative Genomics, volume 1 of Methods in Molecular Biology chapter 33, pages 527-544. Humana Press, Totowa, NJ, 2007 |
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07-017 Christoph Flamm, Ivo L. Hofacker, Bärbel M. R. Stadler and Peter F. Stadler Saddles and Barrier in Landscapes of Generalized search Operators In C. R. Stephens, M. Toussaint, D. Whitley, and P. F. Stadler, editors, Foundations of Genetic Algortithms IX, volume 4436 of Lecture Notes Comp. Sci., pages 194-212, Berlin, Heidelberg, 2007 Springer. 9th International Workshop, FOGA 2007, Mexico City, Mexico, January 8-11, 2007 |
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07-018 Ivo L. Hofacker How MicroRNAs Choose Their Targets Nature Genetics, 39(10): 1191-1192, 2007 |
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07-019 Stefan Washietl and Ivo L. Hofacker Identifying Structural Non-Coding RNAs Using RNAz In A.D. Baxevanis and D.B. Davison, editors, Current Protocols in Bioinformatics, volume 1. John Wiley & Sons, 2007. |
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07-020 Hakim Tafer and Ivo L. Hofacker RNAplex: a Fast and Flexible RNA-RNA Interaction Search Tool In C. Falter, A. Schliep, J. Selbig, M. Vingron, and D. Walther, editors, German Conference on Bioinformatics (GCB 2007) Lecture Notes in Informatics, pages 56-67, 2007. |
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07-021 John Morgan, W. Andreas Svrcek-Seiler and Alexey Onufrievz Analysis of Integral Expressions for Effective Born Radii J.Chem.Phys., 127: 185101, 2007. |
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07-022 Songwut Suramitr, Supa Hannongbua, and Peter Wolschann Conformational Analysis and Electronic Transition of Carbazole-Based Oligomers as Explained by Density Functional Theory J.Mol.Struct., 807: 109-119, 2007. |
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07-023 Rungtiwa Chidthong, Supa Hannongbua, Adelia J.A. Aquino, Peter Wolschann and Hans Lischka Excited State Properties, Fluorescence Energies, and Lifetime of a (fluorene-pyride) Copolymer, Based on TD-DFT Investigation J.Comput.Chem., 28: 1735-1742, 2007. |
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07-024 Anton Beyer, Lawtrakul Luckhana, Pungpo Pornpan and Peter Wolschann Structural Aspects of Non-Nucleoside HIV-1 Reverse Transcriptase Inhibition Curr.Comp.-Aided Drug Design, 3: 87-100, 2007. |
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07-025 Nadtanet Nunthaboot, Somsak Pianwanit, Vudhichai Parasuk, Sirirat Kokpol and Peter Wolschann Theoretical Study on the HIV-1 Integrase Inhibitor 1-(5-Chloroindol-3-yl)-3-Hydroxy-3-(2H-Tetrazol-5-yl)-Propenone (5CITEP) J.Mol.Struct., 844-845: 208-214, 2007. |
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06-026 Aleksander Koll, Alfred Karpfen and Peter Wolschann The Energy of the Intramolecular Hydrogen Bond in Chloro-Substituted N-Methyl-Salicylidene Imines J.Mol.Struct., 844-845: 268-277, 2007. |
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07-027 Walter Snor, Elisabeth Liedl, Petra Weiss-Greiler, Alfred Karpfen, Helmut Viernstein and Peter Wolschann On the Structure of Anhydrous β-Cyclodextrin Chem.Phys.Lett., 441: 159-162, 2007. |
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07-028 Anna Stary, Chonticha Suwattanasophon, Peter Wolschann and Gerhard Buchbauer Differences in (-)Citronellal Binding to Various Odorant Receptors Biochem.Biophys.Res.Communicat., 361: 941-945, 2007. |
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07-029 Philipp Weinzinger, Petra Weiss-Greiler, Walter Snorr, Helmut Viernstein and Peter Wolschannbr Molecular Dynamics Simulations and Quantum Chemical Calculations on β-cyclodextrin-spironolactone Complex J.Incl.Phenom.Macrocycl.Chem., 57: 29-33, 2007. |
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07-030 Stanislav Beyl, Eugen N. Timin, Annette Hohaus, Anna Stary, Michaela Kudrnac, Robert H. Guy and Steffen Hering Probing the Architecture of an L-type Calcium Channel with a Charged Phenylalkylamine J.Biol.Chem., 282: 3864-3870, 2007. |
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07-031 Matthias Ruckenbauer, Ivona Brandic, Siegfried Benker, Wilfried Gansterer, Osvaldo Gervasi, Mario Barbatti and Hans Lischka Nonadiabatic Ab Initio Surface-Hopping Dynamics Calculation in a Grid Environment - First Experiences In: ICCSA 2007, LNCS 4705, Part I, Eds. O. Gervasi and M. Gavrilova Springer-Verlag, Berlin, pp. 281-294, 2007. |
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07-032 Ivelina Georgieva, Natasha Trendafilova, Adélia J. A. Aquino and Hans Lischka Excited State Proton Transfer in 7-Hydroxy-4-methylcoumarin Along a Hydrogen-bonded Water Wire J.Phys.Chem.A, 111: 127-135, 2007. |
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07-033 Adélia J. A. Aquino, Daniel Tunega, Georg Haberhauer, Martin H. Gerzabek and Hans Lischka Quantum Chemical Adsorption Studies on the (110) Surface of the Mineral Goethite J.Phys.Chem.C, 111: 877-885, 2007. |
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07-034 Daniel Tunega, Martin H. Gerzabek, Georg Haberbauer and Hans Lischka Formation of 2,4-D Complexes on Montmorillonites - an ab initio Molecular Dynamics Study Europ.J.Soil Sci., 58: 680-691, 2007. |
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07-035 Mario Barbatti, Giovanni Granucci, Maurizio Persico, Matthias Ruckenbauer, Mario Vazdar, Mirjana Eckert-Maksic and Hans Lischka The on-the-fly Surface-Hopping Program System NEWTON-X: Application to ab initio Simulation of the Nonadiabatic Photodynamics of Benchmark Systems J.Photochem.Photobiol. A, 190: 228-240, 2007. |
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07-036 Mario Barbatti and Hans Lischka Can the Nonadiabatic Photodynamics of Aminopyrimidine be a Model for the Ultrafast Deactivation of Adenine? J.Phys.Chem. A, 111: 2852-2858, 2007. |
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07-037 Katarína Matuszna, Vladimír Lukeš, Peter Rapta, Lothar Dunsch, Adelia J. A. Aquino and Hans Lischka On the Optical Properties of Fluoranthenopyracylene Ladder Type Molecule Series Synthetic Metals, 157: 214-221, 2007. |
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07-038 Michael Novoszad, Martin H. Gerzabek, Hans Lischka, Georg Haberhauer and Michael Jakusch Sorption of Naphthalene Derivatives on to Soils from a Long-Term Field Experiment: A Particle Size Fractionation and Extraction Study Eur.J.Soil Science, 58: 26-33, 2007. |
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07-039 Marko Schreiber, Mario Barbatti, Shmuel Zilbergc, Hans Lischka and Leticia Gonzalez An ab initio Study of the Excited States, Isomerization Energy Profiles and Conical Intersections of a Chiral Cyclohexylidene Derivative J.Phys.Chem. A, 111: 238-243, 2007. |
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07-040 Vladimír Lukeš, Katarína Matuszna, Peter Rapta, Lothar Dunsch, Adelia J. A. Aquino and Hans Lischka Electronic Excitations in a Ladder Type Fluoranthenopyracyclene in its Neutral and Charged States: A Theoretical and Experimental Study Z.Phys.Chem., 221: 911-928, 2007. |
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07-041 Ivana Antol, Mirjana Eckert-Maksic, Hans Lischka and Zvonimir B. Maksic [2.2.2]Propellane Isomerization via Grob Rearrangement - An Ab Initio MR-AQCC Study Eur.J.Org.Chem., 3137-3178, 2007. |
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07-042 Adelia J. A. Aquino, Daniel Tunega, Georg Haberhauer, Martin H. Gerzabek and Hans Lischka Interaction of the 2,4-Dichlorophenoxyacetic Acid Herbicide with Soil Organic Matter Moieties - A Theoretical Study Eur.J.Soil Science, 58: 889-899, 2007. |
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07-043 P. Winkler, Michael Novoszad, Martin H. Gerzabek, Georg Haberhauer, Daniel Tunega and Hans Lischka Interaction of Naphthalene Derivatives with Soil, an Experimental and Theoretical Case Study Eur.J.Soil Science, 58: 967-977, 2007. |
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07-044 Daniel Tunega, Bernhard A. Goodman, Georg Haberhauer, Thomas G. Reichenauer, Martin H. Gerzabek and Hans Lischka Ab initio Calculations of Relative Stabilities of Different Structural Arrangements in Dioctahedral Phyllosilicates Clay and Clay Minerals, 55: 220-232, 2007. |
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07-045 Ivan Cernusak, Michal Dallos, Hans Lischka, Thomas Müller and Milan Uhlar On the Ground and Some Low-Lying Excited States of ScB. A Multiconfigurational Study J.Chem.Phys., 126: 214311-1-8, 2007. |
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06-046 Vladimir Lukes, Adelia J.A. Aquino, Hans Lischka and Harald-Friedrich Kauffmann Dependence of Optical Properties of Oligo-Para-Phenylenes on Torsional Modes and Chain Length J.Phys.Chem.B, 111: 7954-7962, 2007. |
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06-047 Ivana Antol, Mirjana Eckert-Maksic, Mario Barbatti and Hans Lischka Simulation of the Photodeactivation of Formamide in the no-π* and π-π*states: An Ab Intitio On-The-Fly Surface-Hopping Dynamics Study J.Chem.Phys., 127: 234303, 2007. |
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06-048 Ivelina Georgieva, Natasha Trendafilova, Adelia J.A. Aquino and Hans Lischka Theoretical Study of Metal-Ligand Interaction in Sm(III), Eu(III), and Tb(III) Complexes of Coumarin-3-Carboxylic Acid in the Gas Phase and Solution Inorg.Chem., 46: 10926-10936, 2007. |
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06-049 Andrea Michalkova and Daniel Tunega Kaolinite: Dimethylsulfoxide Intercalate - A Theoretical Study J.Phys.Chem, 111: 11259-11266, 2007. |
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06-050 Mariana Sladkovicova, Lubomir Smrcok, Pavel Mach, Daniel Tunega, Alexander I. Kolesnikov Inelastic Neutron Scattering and DFT Study of 2-amino-3-hydroxymethyl-1,3-propane Diol (TRIS) Chem.Phys., 340: 245-259, 2007. |
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06-051 Martin H. Gerzabek, Georg Haberhauer, K.-U. Totsche and Daniel Tunega Editorial: Molecular Modelling in Soil Research Europ.J. Soil Science, 58: 867-869, 2007. |
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07-052 Alfred Karpfen, Elisabeth Liedl, Walter Snor, Petra Weiss-Greiler, Helmut Viernstein and Peter Wolschann Homodromic Hydrogen Bonds in Low-Energy Conformations of Single Molecule Cyclodextrins J.Incl.Phenom.Macrocycl.Chem., 57: 35-38, 2007. |
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07-053 Alfred Karpfen and Eugene S. Kryachko Blue-Shifted A-H Stretching Modes and Cooperative Hydrogen Bonding. 1. Complexes of Substituted Formaldehyde with Cyclic Hydrogen Fluoride and Water Clusters J.Phys.Chem. A, 111: 8177-8187, 2007. |
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07-054 Alfred Karpfen and Eugene S. Kryachko The Concept of Molecular Shape Response Quantified within Force Field Approach in 'AIP Conference Proceedings 963, Vol.2 Part A, Computation in Modern Science and Engineering: Proceedings of the International Conference on Computational Methods in Science and Engineering 2007', eds. T.E. Simos and G. Maroulis, p. 206-209, 2007. |
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07-055 Avijit Datta, Christoph A. Marx, Christoph Uiberacker and Werner Jakubetz Dipole Mediated Tunneling: Robust Single-Pulse Population Transfer Across Dipolar Double-Well Systems Chem.Phys., 338: 237-251, 2007. |
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07-056 Bernhard Helffer and Thomas Hoffmann-Ostenhof Converse Spectral Problems for Nodal Domains Moscow Math.J., 7(1): 67-84, 2007. |
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07-057 Soren Fournais, Maria Hoffmann-Ostenhof, Thomas Oestergaard Soerensen and Thomas Hoffmann-Ostenhof Non-Isotropic Cusp Conditions and Regularity of the Electron Density of Molecules the Nuclei Annales Henri Poincare, 8(4): 731-748, 2007. |
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07-058 Thomas Hoffmann-Ostenhof Review of the book: The Mathematics of the Bose Gas and its Condensation by E.H. Lieb, R. Seiring, J.P. Solovej and J. Yngvason Bull.Amer.Math.Soc.,44: 494-496, 2007. |
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07-059 Ronald Rapberger, Arno Lukas and Bernd Mayer Identification of discontinuous antigenic determinants on proteins based on shape complementarities J.Mol.Recog.,20: 113-121, 2007. |
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07-060 Alexander Platzer, Paul Perco, Arno Lukas and Bernd Mayer Characterization of protein-interaction networks in tumors BMC Bioinf.,8: 224, 2007. |
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07-061 Alexander Kainz, Paul Perco, Bernd Mayer, Afschin Soleiman, Rudolf Steininger, Gert Mayer, Christa Mitterbauer, Christoph Schwarz, Timothy W. Meyer, and Rainer Oberbauer Gene-Expression Profiles and Age of Donor Kidney Biopsies Obtained Before Transplantation Distinguish Medium Term Graft Function Transplant.,83: 1048-1054, 2007. |
2006
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06-001 Peter Schuster Evolution and Design - The Darwinian View of Evolution is a Scientific Fact and Not an Ideology Complexity, 11 (1): 12-15, 2006. |
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06-002 Peter F. Stadler and Peter Schuster Modelling Conformational Flexibility and Evolution of Structure - RNA as an Example In: Structural Approaches to Sequence Evolution: Molecules, Networks, Populations Eds. U. Blastolla, M. Porto, H. Eduardo Roman, M. Vendruscolo Series: Biological and Medical Physics, Biomedical Engineering Springer-Verlag, Berlin, pp. 1-34, 2006. |
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06-003 Peter Schuster Less is More and the Art of Modeling Complex Phenomena -Simplification May but Need not be the Key to Handle Large Networks Complexity, 11 (2): 11-13, 2006. |
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06-004 Peter Schuster Prediction of RNA Secondary Structures: From Theory to Models and Real Molecules Reports on Progress in Physics, 69: 1419-1477, 2006. |
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06-005 Jord H.A. Nagel, Christoph Flamm, Ivo L. Hofacker, Kai Franke, Maarten H. de Smit, Peter Schuster, and Cornelis W.A. Pleij Structural Parameters Affecting the Kinetics of RNA Hairpin Formation Nucl.Acids Res., 34: 3568-3576, 2006. |
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06-006 James Lu, Heinz W. Engl, and Peter Schuster Inverse Bifurcation Analysis: Application to Simple Gene Systems AMB-Algorithms Mol.Biol., 1: (11), 2006. |
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06-007 Peter Schuster Untamable Curiosity, Innovation, Discovery, and Bricolage. Are we Doomed to Progress to Ever Increasing Complexity? Complexity, 11 (5): 9-11, 2006. |
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06-008 Peter Schuster Boltzmann, Atomism, Evolution, and Statistics. Contuinity Versus Discreteness in Biology Complexity, 11 (6): 9-11, 2006. |
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06-009 Stefan Müller, Josef Hofbauer, Lukas Endler, Christoph Flamm, Stefanie Widder and Peter Schuster A Generalized Model of the Repressilator J.Math.Biol., 53: 905ñ937, 2006. |
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06-010 Paul E. Phillipson and Peter Schuster Analytical Dynamics of Neuron Pulse Propagation Int.J.of Bifurcation and Chaos, 16: 3605ñ3616, 2006. |
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06-011 Wei-Che Hsu, Hsien-Da Huang, Sheng-Da Hsu, Li-Zen Lin, Ann-Ping Tsou, Ching-Ping Tseng, Peter F. Stadler, Stefan Washietl and Ivo L. Hofacker miRNAMap: Genomic Maps of MicroRNA Genes and Their Target Genes in Mammalian Genomes Nucleic Acids Res., 34: D135-D139, 2006. |
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06-012 Ulrike Mückstein, Hakim Tafer, Jörg Hackermüller, Stephan Bernhard, Peter F. Stadler and Ivo L. Hofacker Thermodynamics of RNA-RNA Binding Bioinformatics, 22: 1177-1182, 2006. |
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06-013 Ivo L. Hofacker and Peter F. Stadler Memory Efficient Folding Algorithms for Circular RNA Secondary Structures Bioinformatics, 22: 1172-1176, 2006. |
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06-014 Michael T. Wolfinger, Sebastian Will, Ivo L. Hofacker, Rolf Backofen and Peter F. Stadler Exploring the Lower Part of Discrete Polymer Model Energy Landscapes Europhys.Lett., 74: 726-732, 2006. |
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06-015 Stephan Bernhart, Hakim Tafer, Ulrike Mückstein, Christoph Flamm, Peter F. Stadler and Ivo L. Hofacker Partition Function and Base Pairing Probabilities of RNA Heterodimers AMB-Algorithms Mol.Biol., 1: 3, 2006. |
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06-016 Ivo L. Hofacker and Peter F. Stadler Modeling RNA Folding In: Complex Systems Science in BioMedicinei Thomas S. Deisboeck, J. Yasha Kresh (eds.) pp. 227-245, Springer Verlag, New York, NY, 2006. |
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06-017 Stephan Bernhart, Ivo L. Hofacker and Peter F. Stadler Local Base Pairing Probabilities in Large RNAs Bioinformatics, 22: 614-615, 2006. |
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06-018 Christian V. Forst, Christoph Flamm, Ivo L. Hofacker and Peter F. Stadler Algebraic Comparison of Metabolic Networks, Phylogenetic Inference, and Metabolic Innovation BMC Bioinformatics, 7: 67, 2006. |
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06-019 Jana Hertel, Manuela Lindemeyer, Kristin Missal, Claudia Fried, Andrea Tanzer, Christoph Flamm, Ivo L. Hofacker, Peter F. Stadler, and The Students of Bioinformatics Computer Labs 2004 and 2005 The Expansion of the Metazoan MicroRNA Repertoire BMC Genomics, 7: 15, 2006. |
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06-020 Camille Stephan-Otto Attolini and Peter F. Stadler Evolving Towards the Hypercycle: A Spatial Model of Molecular Evolution Physica D, 217: 143-141, 2006. |
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06-021 Christian Heine, Gerik Scheuermann, Christoph Flamm, Ivo L. Hofacker, and Peter F. Stadler Visualization of Barrier Tree Sequences IEEE Trans., Visualization and Computer Graphics, 12, in press, 2006. |
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06-022 Axel Mosig, Ivo L. Hofacker, and Peter F. Stadler Comparative Analysis of Cyclic Sequences: Viroids and other Small Circular RNAs In Robert Giegerich and Jens Stoye, editors, Proceedings GCB 2006, Lecture Notes in Informatics, in press, 2006. |
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06-023 Sonja J. Prohaska and Peter F. Stadler Evolution of the Vertebrate Parahox Clusters J.Exp.Zool B(Mol.Dev.Evol.), 306B: 481-487, 2006. |
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06-024 Sebastian Pötzsch, Gerik Scheuermann, Michael T. Wolfinger, Christoph Flamm and Peter F. Stadler Visualization of Lattice-Based Protein Folding Simulations Tenth International Conference on Information Visualization (IV'06), 89-94, 2006. |
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06-025 Peter F. Stadler and Bärbel M. R. Stadler Genotype-Phenotype Maps Bio.Theory, 3: 268-279, 2006. |
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06-026 Suporn Charumanee, Aurawan Titwan, Jakkapan Sirithunyalug, Petra Weiß-Greiler, Peter Wolschann, Helmut Viernstein and Siriporn Okonogi Thermodynamics of the Encapsulation by Cyclodextrins J.Chem Tech.Biotech., 81: 523-529, 2006. |
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06-027 Ornjira Aruksankunwong, Supa Hannongbua, and Peter Wolschann Hydrogen Bonding in Molecular Recognition by HIV-1 Protease J. Mol.Struct., 790: 174-182, 2006. |
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06-028 J. Hönighoff, Gerhard Holzer, Peter Wolschann, and Gerhard Buchbauer Syntheses and Odor of "bulky-group"-Modified Sandalwood Odorants: Isophorono-β-santalol Analogues Europ.J.Med.Chem., 41: 905-913,2006. |
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06-029 Ornjira Aruksankunwong, Peter Wolschann, Supot Hannongbua and Pornthep Sompornpisut Molecular Dynamic and Free Energy Studies of Primary Resistance Mutations in HIV-1 Protease-Ritonavir Complexes J.Chem.Inf.Model., 46: 2085-2092, 2006. |
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06-030 Pornpan Pungpo, Patchardenat Saparpakorn, Peter Wolschann, and Supa Hannongbua Computer-Aided Molecular Design of Highly Potent HIV-1 RT Inhibitors: 3D QSAR and Molecular Docking Studies of Efavirenz Derivates SAR & QSAR in Environmental Research, 17: 353-370, 2006. |
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06-031 Nadtanet Nunthaboot, Somsak Tonmunphean, Vudhichai Parasuk, Sirirat Kokpol, and Peter Wolschann Three-Dimensional Quantitative Structure Activity Relationships Studies on Diverse Structural Classes of HIV-1 Integrase Inhibitors using CoMFa and CoMSIA Europ.J.Med.Chem., 41: 1359-1372, 2006. |
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06-032 Aleksander Koll, Alfred Karpfen and Peter Wolschann Structural and Energetic Consequences of the Formation of Intramolecular Hydrogen Bonds J.Mol.Struct., 790: 55-64, 2006. |
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06-033 Gunther Zechmann, Mario Barbatti, Hans Lischka, Jiri Pittner and Vlasta Bonacic-Koutecky Multiple Pathways in the Photodynamics of a polar π-bond: A Case Study of Silaethylene Chem.Phys.Lett., 418: 377-382, 2006. |
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06-034 Wilfried N. Gansterer, Wolfgang Kreuzer and Hans Lischka Data Reduction Schemes in Davidson Subspace Diagonalization for MR-CI LSSC 2005, LNCS 3743: 564-571, 2006. |
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06-035 Mario Barbatti, Adelia J.A. Aquino, and Hans Lischka Ultrafast Two-Step Process in the Non-Adiabatic Relaxation of the CH2NH2+Molecule Mol.Phys., 104: 1053-1060, 2006. |
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06-036 Mirjana Eckert-Maksic, Mario Vazdar, Mario Barbatti, Hans Lischka, and Zvonimir B. Maksic Automerization Reaction of Cyclobutadiene and its Barrier Height ñ an ab initio Benchmark Multireference Average-Quadratic Coupled Cluster Study J.Chem.Phys., 125: 064310-1-9, 2006. |
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06-037 Adélia J. A. Aquino, Mario Barbatti, and Hans Lischka Excited-state properties and environmental effects for protonated Schiff bases: A Theoretical Study Chem.Phys.Chem., 7: 2089-2096, 2006. |
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06-038 Roland Mitric, Vlasta Bonacic-Koutecky, Jiri Pittner, and Hans Lischka Ab initio Nonadiabatic Dynamics Study of Ultrafast Radiationless Decay Over Conical Intersections Illustrated on the Na3F Cluster J.Chem.Phys., 125: 024303-1-7, 2006. |
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06-039 Mario Barbatti, Mario Vazdar, Adélia J. A. Aquino, Mirjana Eckert-Maksic and Hans Lischka The Nonadiabatic Deactivation Paths of Pyrrole J.Chem.Phys., 125: 164323-1-7, 2006. |
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06-040 Mihajlo Etinski, Christoph Uiberacker and Werner Jakubetz Counterdiabatic Suppression of Background State Population in Resonance Leaking by Controlling Intermediate Branching J.Chem.Phys., 124: 124110, 2006. |
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06-041 Vojtek Szocs, Tibor Palszegi, Vladimir Lukes, Jaroslaw Sperling, Franz Milota, Werner Jakubetz and, Harald F. Kauffmann Two-Dimensional Electronic Spectra of Symmetric Dimers: Intermolecular Coupling and Conformational States J.Chem.Phys., 124: 124511, 2006. |
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06-042 Christoph A. Marx and Werner Jakubetz Phase-sensitive Stimulated Raman Adiabatic Passage in Dipolar Extended Lambda Systems J.Chem.Phys., 125: 234103, 2006. |
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06-043 Werner Jakubetz Peter Schuster zum 65. Geburtstag Deut.Bunseng., 8: 73-74, 2006. |
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06-044 Alfred Karpfen and Ajit J. Thakkar Does the Most Stable Formic Acid Tetramer Have π Stacking or C-H•••O Interactions? J.Chem.Phys., 124: 224313, 2006. |
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06-045 Juan Carlos Sancho-Garcia and Alfred Karpfen Conformational Analysis of 2,2’-Bifuran: Correlated High Level ab initio and DFT Results Theor.Chem.Acc., 115: 427-433, 2006. |
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06-046 Eugene S. Kryachko and Alfred Karpfen Theoretical Force-Field Model for Blue-Shifted Hydrogen Bonds with Fluoromethanes Chem.Phys., 329: 313-328, 2006. |
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06-047 Alfred Karpfen and Eugene S. Kryachko On Blue-Shifts of C-H Stretching Modes of Dimethyl Ether in Hydrogen- and Halogen-Bonded Complexes Chem.Phys.Lett., 431: 428-433, 2006. |
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06-048 Paul Perco and Ronald Rapberger and Christian Siehs and Arno Lukas and Rainer Oberbauer and Gert Mayer and Bernd Mayer Transforming Omics Data Into Context: Bioinformatics on Genomics and Proteomics Raw Data Electrophoresis.Rev., 27: 2659-2675, 2006. |
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06-049 Johannes Söllner and Bernd Mayer Machine Learning Approaches for Prediction of Linear B-Cell Epitopes on Proteins J.Mol.Recognit., 19: 200-208, 2006. |
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06-050 Paul Perco, Clara Pleban, Alexander Kainz, Arno Lukas, Gert Mayer, Bernd Mayer and Rainer Oberbauer Protein biomarkers associated with acute renal failure and chronic kidney disease Europ.J.Cli.Invest., 36: 753-763, 2006. |
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06-051 Paul Perco, Clara Pleban, Alexander Kainz, Arno Lukas, Bernd Mayer, and Rainer Oberbauer Gene expression and biomarkers in renal transplant ischemia reperfusion injury Transplant Int., 20: 2-11, 2006. |
2005
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05-001 Peter Schuster Darwin und Chemie? Die chemischen Grundlagen der biologischen Evolution Wiener Vorlesungen, Picus Verlag, Wien 2005. |
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05-002 Paul E. Phillipson and Peter Schuster A Comparative Study of the Hodgkin- Huxley and FitzHugh-Nagumo Models of Neuron Pulse Propagation Int.J.Bif.Chaos, 15: 3851-3866, 2005. |
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05-003 Peter Schuster "Genetic Load" und andere Gründe warum das Leben nicht optimal sein kann In: P. Weingartner (eds.), Das Problem des Übels in der Welt, pp. 51-67, Peter Lang - Europäischer Verlag der Wissenschaften, Frankfurt am Main, DE, 2005. |
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05-004 Peter Schuster Generation of Information and Complexity - Different Forms of Learning and Innovation Complexity, 10(4): 12-14, 2005. |
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05-005 Peter Schuster The Commons' Tragicomedy - Self-Governance Doesn't Come Easily Complexity, 10(6): 10-12, 2005. |
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05-006 Peter Schuster Die Verantwortung für die Vielfalt des Lebens. Einige Überlegungen aus der Sicht der Theoretischen Chemie und Molekularen Strukturbiologie In: Karl Acham (eds.), Vermächtnis und Visionen der Wissenschaft", Zeitdiagnosen 7 , pp. 125-128, Passagen Verlag, Wien, 2005. |
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05-007 Peter Schuster Evolution in Simple Systems and the Emergence of Complexity In: Proc. of the 2005 IEEE/WIC/ACM Internat. Conf. on Web Intelligence , pp. 33-37, IEEE Computer Society, Los Alamitos, CA, 2005. |
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05-008 Ivo L. Hofacker and Peter F. Stadler Memory Efficient Folding Algorithms for Circular RNA Secondary Structures In: A. Torda, S. Kurtz, M. Rarey (eds.), German Conference on Bioinformatics 2005, pp. 15-25, LNI P-71, Gesellschaft f. Informatik, Bonn, 2005. |
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05-009 Ulrike Mückstein, Hakim Tafer, Jörg Hackermüller, Stephan Bernhard, Peter F. Stadler, and Ivo L. Hofacker Thermodynamics of RNA-RNA Binding In: A. Torda, S. Kurtz, M. Rarey (eds.), German Conference on Bioinformatics 2005, pp. 3-13, LNI P-71, Gesellschaft f. Informatik, Bonn, 2005. |
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05-010 Ivo L. Hofacker and Peter F. Stadler RNA Secondary Structures In: Robert A. Meyers (ed.), Encyclopedia of Molecular Cell Biology and Molecular Medicine (2nd ed.), Vol.12, pp. 581-603, Wiley-VCH Weinheim, 2005. |
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05-011 Gil Benkö, Christoph Flamm, and Peter F. Stadler Explicit Collision Simulation of Chemical Reactions in a Graph Based Artifical Chemistry In: Mathieu S. Capcarrere, Alex A. Freitas, Peter J. Bentley, Colin G. Johnson, Jon Timmis (eds.), Advances in Artificial Life: 8th European Conference, LNCS 3630: 725-733, Canterbury, UK, September 5-9, 2005. |
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05-012 Camille Stephan-Otto Attolini, Peter F. Stadler, and Christoph Flamm CelloS: A Multi-level Approach to Evolutionary Dynamics In: Mathieu S. Capcarrere, Alex A. Freitas, Peter J. Bentley, Colin G. Johnson, Jon Timmis (eds), Advances in Artificial Life: 8th European Conference, LNCS 3630: 500-509, Canterbury, UK, September 5-9, 2005. |
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05-013 Petra M. Gleiss, Josef Leydold, and Peter F. Stadler Minimum Path Bases and Relevant Paths Networks, 46: 119-12346, 2005. |
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05-014 Roman R. Stocsits, Ivo L. Hofacker, Claudia Fried, and Peter F. Stadler Multiple Sequence Alignments of Partially Coding Nucleic Acid Sequences BMC Bioinformatics, 6: 160, 2005. |
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05-015 Gudrun Böhmdorfer, Ivo L. Hofacker, Karin Garber, Srecko Jelenic, Viktoria Nizhynska, Hirohiko Hirochika, Peter F. Stadler, and Andreas Bachmair Unorthodox mRNA Start Site to Extend the Highly Structured Leader of Retrotransposon Tto1 mRNA Increases Transposition Rate RNA, 11: 1181-1191, 2005. |
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05-016 Athanasius F. Bompfünewerer, Christoph Flamm, Claudia Fried, Guido Fritzsch, Ivo L. Hofacker, Jörg Lehmann, Kristin Missal, Axel Mosig, Bettina Müller, Sonja J. Prohaska, Bärbel M.R. Stadler, Peter F. Stadler, Andrea Tanzer, Stefan Washietl, and Christina Witwer Evolutionary Patterns of Non-Coding RNAs Th.Biosci., 123: 301-369, 2005. |
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05-017 Christoph Dieterich, Steffen Grossmann, Andrea Tanzer, Stefan Ropcke, Peter F Arndt, Peter F Stadler, Martin Vingron Comparative Promoter Region Analysis Powered by CORG BMC Genomics, 6: 24-34, 2005. |
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05-018 Stefan Washietl, Ivo L. Hofacker, and Peter F. Stadler Fast and Reliable Prediction of Noncoding RNAs Proc.Natl.Acad.Sci.USA, 102: 2454-2459, 2005. |
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05-019 Stefan Washietl, Ivo L. Hofacker, Melanie Lukasser, Alexander Hüttenhofer and Peter F. Stadler Mapping of Conserved RNA Secondary Structures Predicts Thousands of Functional Noncoding RNAs in the Human Genome Nat.Biotech., 23: 1383-1390, 2005. |
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05-020 Jörg Hackermüller, Nicole-Claudia Meisner, Manfred Auer, Markus Jaritz,and Peter F. Stadler The Effect of RNA Secondary Structures on RNA-Ligand Binding and the Modifier RNA Mechanism: A Quantitative Model Gene, 345: 3-12, 2005. |
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05-021 Andrea Tanzer, Chris T. Amemiya, Chang-Bae Kim, and Peter F. Stadler Evolution of MicroRNAs Located Within Hox Gene Clusters J.Exp.Zool.(Mol.Dev.Evol.), 304B: 75-85, 2005. |
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05-022 Paul P. Gardner, Andreas Wilm and Stefan Washietl A Benchmark of Multiple Sequence Alignment Programs Upon Structural RNAs Nuc.Acid Res., 33: 2433-2439, 2005. |
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05-023 Sharareh Salar Behzadi, Johanna Klocker, Herbert Hüttlin, Peter Wolschann, and Helmut Viernstein Validation of Fluid Bed Granulation Utilizing Artificial Neural Network Int.J.Pharma., 291: 139-148, 2005. |
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05-024 Helmut Viernstein, Petra Weiss-Greiler, and Peter Wolschann Quantitative Determination of Water in γ-Cyclodextrin by Near-Infrared Spectroscopy Pharm.Ind., 67: 122-125, 2005. |
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05-025 Philipp Weinzinger, Supa Hannongbua, and Peter Wolschann Molecular Mechanics PBSA Ligand Binding Energy and Interaction of Efavirenz Derivatives with HIV-1 Reverse Transcriptase J. of Enzyme Inhib.Med.Chem., 20: 129-134, 2005. |
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05-026 Suporn Charumanee, Petra Weiss-Greiler, Peter Wolschann, Helmut Viernstein, Aurawan Titwan, Jakkapan Sirithunyalug, and Siriporn Okonogi Thermodynamic Investigations on the Inclusion Complexation of Piroxicam with Cyclodextrin Derivatives Sci.Pharm., 73: 147-161, 2005. |
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05-027 M. Pitonak and Hans Lischka Excited-State Potential Energy Surfaces of Silaethylene: a MRCI Investigation Mol.Phys., 103: 855-862, 2005. |
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05-028 Mario Barbatti, Adelia J.A. Aquino, and Hans Lischka A Multireference Configuration Interaction Investigation of the Excited-State Energy Surfaces of Fluoroethylene (C2H3F) J.Phys.Chem. A, 109: 5168-5175, 2005. |
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05-029 Mario Barbatti, M. Ruckenbauer, and Hans Lischka The Photodynamics of Ethylene: A Surface-Hopping Study on Structural Aspects J.Chem.Phys., 122: 174307, 2005. |
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05-030 Hans Lischka, Adelia J.A. Aquino, Mario Barbatti, and Mohammad Solimannejad In: O.Gervasi et al. (eds.), High-Level Quantum Chemical Methods for the Study of Photochemical Processes, ICCSA 2005, LNCS 3480, pages 1004-1011, Springer-Verlag, Berlin Heidelberg, 2005. |
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05-031 Bernd Schubert, Horst Köppel, and Hans Lischka A Wave-Packet Simulation of the Low-Lying Singlet Electronic Transitions of Acetylene J.Chem.Phys., 122: 184312, 2005. |
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05-032 Adelia J.A. Aquino, Hans Lischka, and Christof Hättig Excited-State Intramolecular Proton Transfer: A Survey of TDDFT and RI-CC2 Excited-State Potential Energy Surfaces J.Phys.Chem. A, 109: 3201-3208, 2005. |
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05-033 Vladimir Lukes, Adelia J.A. Aquino and Hans Lischka Theoretical Study of Vibrational and Optical Spectra of Methylene-Bridged Oligofluorenes J.Phys.Chem. A, 109: 10232-10238, 2005. |
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05-034 I. Georgieva and N. Trendafilova, Adelia J.A. Aquino and Hans Lischka Excited-State Properties of 7-Hydroxy-4-methylcoumarin in the Gas Phase and in Solution. A Theoretical Study J.Phys.Chem.A, 109: 11860-11869, 2005. |
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05-035 Michael Novoszad, Martin H. Gerzabek, Georg Haberhauer, Michael Jakusch, Hans Lischka, Daniel Tunega, and Holger Kirchmann Sorption of Naphthalene derivatives to Soils from a Long-Term Field Experiment Chemosphere, 59: 639-647, 2005. |
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05-036 Wichard J.D. Beenken and Hans Lischka Spectral Broadening and Diffusion by Torsional Motion in Biphenyl J.Chem.Phys., 123: 144311-1-9, 2005. |
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05-037 Mario Barbatti, G. Granucci, M. Persico, and Hans Lischka Semiempirical Molecular Dynamics Investigations of the Excited State Lifetime of Ethylene Chem.Phys.Lett., 401: 276-281, 2005. |
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05-038 Mario Barbatti, Alexandre B. Rocha and, Carlos E. Bielschowsky Young-Type Interference Pattern in Molecular Inner-Shell Exitations by Electron Impact Phys.Rev. A, 72: 032711-1-6, 2005. |
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05-039 Alfred Karpfen and Eugene S. Kryachko Blue-Shifted Hydrogen-Bonded Complexes. II. CH3F...(HF)1≤n≤3 and CH2F2...(HF)1≤n≤3 Chem.Phys., 310: 77-84, 2005. |
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05-040 Alfred Karpfen The Interaction of Fluoramines, Fluorophosphines and Fluoroarsines with Hydrogen Fluoride Clusters(HF)n:Model Studies on Blue-Shifted Hydrogen Bonds J.Mol.Struct., 757: 203-215, 2005. |
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05-041 Juan Carlos Sancho-Garcia and Alfred Karpfen The Torsional Potential in 2,2'-Bipyrrole Revisited: High-Level ab initio and DFT Results Chem.Phys.Lett., 411: 321-326, 2005. |
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05-042 Eugene S. Kryachko, Alfred Karpfen, and François Remacle Nonconventional Hydrogen Bonding Between Clusters of Gold and Hydrogen Fluoride J.Phys.Chem. A, 109: 7309-7318, 2005. |
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05-043 Alfred Karpfen and Eugene S. Kryachko Strongly Blue-Shifted C-H Stretches: Interaction of Formaldehyde with Hydrogen Fluoride Clusters J.Phys.Chem. A, 109: 8930-8937, 2005. |
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05-044 Soren Fournais, Maria Hoffmann-Ostenhof, Thomas Hoffmann-Ostenhof and Thomas Ostergaard Sorensen Sharp Regularity results for Coulombic Many-Electron Wave Functions Commun.Math.Phys, 255: 183-227, 2005. |
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05-045 P. Perco and A. Kainz and G. Mayer and A. Lukas and R. Oberbauer and Bernd Mayer Detection of Coregulation in Differential Gene Expression Profiles. Biosystems., 82: 235-247, 2005. |
2004
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04-001 Peter Schuster The Disaster of Central Control Complexity, 9: 13-14, 2004. |
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04-002 Peter Schuster From Self-Organization to Evolution of RNA Molecules: The Origin of Biological Information Solid State Phenomena, 97-98: 27-36, 2004. |
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04-003 Paul E. Phillipson and Peter Schuster An Analytic Picture of Neuron Oscillation Int.J. of Bifurcation and Chaos, 14: 1539-1548, 2004. |
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04-004 Hans Binder, Toralf Kirsten, Ivo L. Hofacker, Peter F. Stadler, and Markus Loeffler Interactions in Oligonucleotide Hybrid Duplexes on Microarrays J.Phys.Chem.B, 108: 18015-18025, 2004. |
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04-005 Claudia Fried, Sonja J. Prohaska, and Peter F. Stadler Exclusion of Repetitive DNA Elements From Gnathostome Hox Clusters Mol.Dev.Evol., 302B: 165-173, 2004. |
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04-006 Michael T. Wolfinger, W. Andreas Svrcek-Seiler Christoph Flamm, Ivo L. Hofacker, and Peter F. Stadler Exact Folding Dynamics of RNA Secondary Structures J.Phys.A, 37: 4731-4741, 2004. |
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04-007 Sonja Prohaska, Claudia Fried, Christoph Flamm, G¸nter P. Wagner, and Peter F. Stadler Surveying Phylogenetic Footprints in Large Gene Clusters: Applications to Hox Cluster Duplications Mol.Evol.Phylog., 31: 581-604, 2004. |
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04-008 Claudia Fried, Wim Hordijk, Sonja J. Prohaska, Claus R. Stadler, and Peter F. Stadler The Footprint Sorting Problem J.Chem.Inf.Comput.Sci., 44: 332-338, 2004. |
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04-009 Christina Witwer, Ivo L. Hofacker, and Peter F. Stadler Prediction of Consensus RNA Secondary Structures Including Pseudoknots IEEE/ACM Trans.Comp.Biol.Bioinf., 1: 66-77, 2004. |
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04-010 Günter P. Wagner, Claudia Fried, Sonja J. Prohaska, and Peter F. Stadler Divergence of Conserved Non-Coding Sequences: Rate Estimates and Relative Rate Tests Mol.Biol.Evol., 21: 2116-2121, 2004. |
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04-011 Caroline Thurner, Ivo L. Hofacker, Peter F. Stadler Conserved RNA Pseudoknots In: Robert Giegerich and Jens Stoye (eds), German Conference on Bioinformatics 2004, pp.207-216, 2004. [GI-Edition; Lecture Notes in Informatics Vol. P-53]. |
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04-012 Burkhard Morgenstern, Sonja J. Prohaska, Nadine Werner, Jan Weyer-Menkhoff, Isabelle Schneider, Amarendran R. Subramanian, and Peter F. Stadler Multiple sequence alignment with user-defined constraints In: Robert Giegerich and Jens Stoye (eds), German Conference on Bioinformatics 2004, pp.25-36, 2004. [GI-Edition; Lecture Notes in Informatics Vol. P-53]. |
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04-013 Ivo L. Hofacker, Stephan H.F. Bernhart, and Peter F. Stadler Alignment of RNA Base Pairing Probability Matrices Bioinformatics, 20: 2222-2227, 2004. |
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04-014 Christoph Flamm, Ivo L. Hofacker, and Peter F. Stadler Computational Chemistry with RNA Secondary Structures Kemija u indistriji, 53: 315-322, 2004. |
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04-015 Peter F. Stadler, Claudia Fried, Sonja J. Prohaska, Wendy J. Bailey, Bernhard Y. Misof, Frank H. Ruddle, and G¸nter P. Wagner Evidence for independent Hox ene duplications in the hagfish lineage: A PCR-based gene inventory of Eptatretus stoutii Mol.Phylog.Evol., 32: 686-694, 2004. |
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04-016 Bärbel M.R. Stadler and Peter F. Stadler The Topology of Evolutionary Biology G.Ciobanu, G. Rozenberg (Eds.): Modeling in Molecular Biology, Springer Verlag, Natural Computing Series 2004; pp. 267-286, 2004. |
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04-017 Christoph Flamm, Ivo L. Hofacker, and Peter F. Stadler RNA Folding in silico In: Evolutionary Methods in Biotechnology Susanne Brakmann, Andreas Schwienhost (eds.) Wiley-VCH, Weinheim, Germany, 2004; pp. 177-190, 2004. |
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04-018 Ivo L. Hofacker and Peter F. Stadler The Partition Function Variant of Sankoff's Algorithm In: Marian Bubak, Geert Dick van Albada, Peter M. A. Sloot, and Jack J. Dongarra (Eds.): Computational Science - ICCS 2004, Part IV, Lecture Notes in Computer Science LNCS 3039, Springer Verlag, Heidelberg, 2004, pp 728-735, 2004. Presented at ICCS 2004, KrakÛw, Jun 6-9 2004 |
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04-019 Gil Benkö, Christoph Flamm, and Peter F. Stadler Multi-Phase Artificial Chemistry H Schaub, F. Detje, U. Br¸ggemann (eds.) The Logic of Artificial Life: Abstracting and Synthesizing the Principles of Living Systems, IOS Press, Akademische Verlagsgesellschaft, Berlin, pp. 16-22, 2004. Proceedings of GWAL 2004, Bamberg, 14-16 April 2004. |
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04-020 Martin Beck, Gil Benkö Gunther J. Eble, Christoph Flamm, Stefan M¸ller, and Peter F. Stadler Graph Grammars as Models for the Evolution of Developmental Pathways H Schaub, F. Detje, U. Brüggemann (eds.) The Logic of Artificial Life: Abstracting and Synthesizing the Principles of Living Systems, IOS Press, Akademische Verlagsgesellschaft, Berlin, pp. 8-15, 2004. Proceedings of GWAL 2004, Bamberg, 14-16 April 2004. |
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04-021 Franziska Berger, Christoph Flamm, Petra M. Gleiss, Josef Leydold, and Peter F. Stadler Counterexamples in Chemical Ring Perception J.Chem.Inf.Comput.Sci., 44: 323-331, 2004. |
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04-022 Claudia S. Copeland, Oliver Heyers, Bernd H. Kalinna, Andreas Bachmair, Peter F. Stadler, Ivo L. Hofacker, and Paul J. Brindley Structural and Evolutionary Analysis of the Transcribed Sequence of Boudicca, a Schistosoma Mansoni Retrotransposon Gene, 329: 103-114, 2004. |
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04-023 Sonja J. Prohaska, Claudia Fried, Chris T. Amemiya, Frank H. Ruddle, Günter P. Wagner, and Peter F. Stadler The Shark HoxN Cluster is Homologous to the Human HoxD Cluster J.Mol.Evol., 58: 212-217, 2004. |
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04-024 Ivo L. Hofacker, Barbara Priwitzer, and Peter F. Stadler Prediction of Locally Stable RNA Secondary Structures for Genome-Wide Surveys Bioinf., 20: 191-198, 2004. |
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04-025 Steen Rasmussen, Liaohai Chen, Bärbel M.R. Stadler, and Peter F. Stadler Proto-Organism Kinetics: Evolutionary Dynamics of Lipid Aggregates with Genes and Metabolism Orig.Life Evol.Biosph., 34: 171-180, 2004. |
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04-026 Chi-Hua Chiu, Ken Dewar, G¸nter P. Wagner, Kazuhiko Takahashi, Frank Ruddle, Christina Ledje, Peter Bartsch, Jean-Luc Scemama, Edmund Stellwag, Claudia Fried, Sonja J. Prohaska, Peter F. Stadler, and Chris T. Amemiya Bichir HoxA Cluster Sequence Reveals Surprising Trends in Rayfinned Fish Genomic Evolution Genome Res., 14: 11-17, 2004. |
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04-027 Andrea Tanzer and Peter F. Stadler Molecular Evolution of a MicroRNA Cluster J.Mol.Biol, 339: 327-335, 2004. |
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04-028 Sonja J. Prohaska and Peter F. Stadler The Duplication of the Hox Gene Clusters in the Teleost Fishes Theor.Biosci., 123: 89-110, 2004. |
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04-029 Caroline Thurner, Christina Witwer, Ivo L. Hofacker, and Peter F. Stadler Conserved RNA Secondary Structures in Flaviviridae Genomes J.Gen.Vir., 85: 1113-1124, 2004. |
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04-030 Paulo R.A. Campos, Viviane M. de Oliveira, Günter P. Wagner, and Peter F. Stadler Gene Phylogenies and Protein-Protein Interactions: Possible Artifacts Resulting from Shared Protein Interaction Partners J.Theor.Biol., 231: 197-202, 2004. |
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04-031 A.Filarowski, Alexsander Koll, Alfred Karpfen, and Peter Wolschann Intramolecular Hydrogen Bond in Molecular and Proton-Transfer Forms of Schiff Bases Chem.Phys., 297: 323-332, 2004. |
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04-032 Alexsander Koll, Vudhichai Parasuk, Waraporn Parasuk, Alfred Karpfen, and Peter Wolschann Theoretical Study on the Intramolecular Hydrogen Bond in Chloro-Substituted N,N-Dimethylaminomethylphenols. I. Structural Effects J.Mol.Struct., 690: 165-174, 2004. |
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04-033 Assia Kovatcheva, Alexander Golbraikh, Scott Oloff, Yun-De Xiao, Weifan Zheng, Peter Wolschann, Gerhard Buchbauer, and Alexander Tropsha Combinatorial QSAR of Ambergris Fragrance Compounds J.Chem.Inf.Comput.Sci., 44: 582-595, 2004. |
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04-034 Anton Beyer, Luckhana Lawtrakul, Supa Hannongbua, and Peter Wolschann Systematic Investigation of Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase (NNRTIs) Mh.Chem., 135: 1033-1046, 2004. |
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04-035 Luckhana Lawtrakul, Anton Beyer, Supa Hannongbua, and Peter Wolschann Quantitative Structural Rearrangement of HIV-1 Reverse Transcriptase on binding to Non-Nucleoside Inhibitors Mh.Chem., 135: 1047-1059, 2004. |
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04-036 Hans Lischka, Elizete Ventura, and Michal Dallos The Diels-Alder Reaction of Ethene and 1,3-Butadiene: An Extended Multireference ab initio Investigation Chem.Phys.Chem., 5: 1365-1371, 2004. |
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04-037 Daniel Tunega, Martin H. Gerzabek, and Hans Lischka Ab Initio Molecular Dynamics Study of a Monomolecular Water Layer on Octahedral and Tetrahedral Kaolinite Surfaces J.Phys.Chem.B, 108: 5930-5936, 2004. |
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04-038 Daniel Tunega, Georg Haberbauer, Martin H. Gerzabek, and Hans Lischka Sorption of Phenoxyacetic Acid Herbicides on the Kaolinite Mineral Surface - An Ab Inito Molecular Dynamics Simulation Soil Sci., 169: 44-54, 2004. |
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04-039 Silmar Andrade do Monte, Thomas M¸ller, Michal Dallos, Hans Lischka, Michael Diedenhofen, and Andreas Klamt Solvent Effects in Electronically Excited States Using the Continuum Solvation Model COSMO in Combination with Multireference Configuration Interaction with Singles and Doubles (MR-CISD) Theor.Chem.Acc., 111: 78-89, 2004. |
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04-040 Michal Dallos and Hans Lischka A Systematic Theoretical Investigation of the Lowest Valence- and Rydberg-Excited Singlet States of Trans-Butadiene. The Character of the 11Bu(V) State Revisited Theor.Chem.Acc., 112: 16-26, 2004. |
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04-041 Glauco F. Bauerfeldt and Hans Lischka Multireference CI Study of Excitation Energies and Potential Energy Surfaces of CH3F J.Phys.Chem.A, 108: 3111-3118, 2004. |
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04-042 Hans Lischka, Michal Dallos, Peter G. Szalay, David R. Yarkony, and Ron Shepard Analytic Evaluation of Nonadiabatic Coupling Terms at the MR-CI Level. I. Formalism J.Chem.Phys., 120: 7322-7329, 2004. |
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04-043 Michal Dallos, Hans Lischka, Ron Shepard, David R. Yarkony, and Peter G. Szalay Analytic Evaluation of Nonadiabatic Coupling Terms at the MR-CI Level. II. Minima on the Crossing Seam: Formaldehyde and the Photodimerization of Ethylene J.Chem.Phys., 120: 7330-7339, 2004. |
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04-044 Ivana Antol, Mirjana Eckert-Maksic, Hans Lischka, and Zvonimir B. Maksic On the Bond-Stretch Isomerism in the Benzo[1,2:4,5]Dicyclobutadiene System-An ab initio MR-AQCC Study Chem.Phys.Chem., 5: 975-981, 2004. |
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04-045 Adelia J.A. Aquino, Daniel Tunega, Martin H. Gerzabek, and Hans Lischka Modeling Catalytic Effects of Clay Mineral Surfaces on Peptide Bond Formation J.Phys.Chem. B, 108: 10120-10130, 2004. |
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04-046 Ivana Antol, Mirjana Eckert-Maksic, and Hans Lischka Ab Initio MR-CISD Study of Gas-Phase Basicity of Formamide in the First Excited Singlet State J.Phys.Chem.A, 108: 10317-10325, 2004. |
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04-047 Mario Barbatti and Hans Lischka Photochemistry of Ethylene: A Multireference Configuration Interaction Investigation of the Excited-State Energy Surfaces J.Chem.Phys., 121: 11614-11624, 2004. |
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04-048 Monira Siam, Gerald Reiter, Rene Hunziker, Beate Escher, Alfred Karpfen, Alexandra Simperler, Dieter Baurecht, and Urs Peter Fringeli Evidence for Heterodimers of 2,4,5-Trichlorophenol on Planar Lipid Layers. A FTIR-ATR Investigation Biochim.Biophys. Acta, 1664: 88-99, 2004. |
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04-049 Alfred Karpfen and Vudhichai Parasuk Accurate Torsional Potentials in Conjugated Systems: Ab Initio and Density Functional Calculations on 1,3-Butadiene and Monohalogenated Butadienes Mol.Phys., 102: 819-826, 2004. |
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04-050 Alfred Karpfen The Interaction of Fluorosilanes with Hydrogen Fluoride Clusters: Strongly Blue-Shifted Hydrogen Bonds J.Mol.Struct., 710: 85-95, 2004. |
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04-051 Christoph Uiberacker and Werner Jakubetz Molecular Isomerization Induced by Ultrashort Infrared Pulses. I. Few-Cycle to Sub-One-Cycle Gaussian Pulses and the Role of the Carrier-Envelope Phase J.Chem.Phys., 120: 11532-11539, 2004. |
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04-052 Christoph Uiberacker and Werner Jakubetz Molecular Isomerization Induced by Ultrashort Infrared Pulses. II. Pump-Dump Isomerization Using Pairs of Time-Delayed Half-Cycle Pulses J.Chem.Phys., 120: 11540-11548, 2004. |
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04-053 Boon-Leong Lan, Imrich Vrabel, and Werner Jakubetz Pulse-Pair Control of Resonance Leaking in Molecular Multiphoton Transitions J.Chem.Phys., 121: 10401-10410, 2004. |
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04-054 Soren Fournais, Maria Hoffmann-Ostenhof, Thomas Hoffmann-Ostenhof, and Thomas Analyticity of the Density of Electronic Wavefunctions Ark.Math., 42: 87-106, 2004. |
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04-055 A. Ancona, Bernhard Helffer, and Thomas Hoffmann-Ostenhof Nodal Domain Theorems a la Courant Doc.Math., 9: 283-299, 2004. |
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04-056 Stefan Boresch, Martin Willensdorfer, and Othmar Steinhauser A Molecular Dynamics Study of the Dielectric Properties of Aqueous Solutions of Alanine and Alanine Dipeptide J.Chem.Phys., 120: 3333-3347, 2004. |
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04-057 Bettina Baminger, Martin L. Ludwiczek, Bernd Hoffmann, Georg Kontakis, Klaus Bister, and Robert Konrat Backbone Assignment of the Dimerization and DNA-Binding Domain of the Oncogenic Transcrition Factor v-Myc in Complex with its Authentic Binding Partner Max J.Biomol. NMR, 30: 361-362, 2004. |
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04-058 Martin L. Ludwiczek, Bettina Baminger, and Robert Konrat NMR Probing of Protein-Protein Interactions Using Reporter Ligands and Affinity Tags J.Am.Chem.Soc., 126: 1636-1637, 2004. |
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04-059 Roman Lichtenecker, Martin L. Ludwiczek, Walter Schmid, and Robert Konrat Simplification of Protein Noesy Spectra Using Bioorganic Precursor Synthesis and NMR Spectral Editing J.Am.Chem.Soc., 126: 5348-5349, 2004. |
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04-060 Jonathan A. Lukin, Georg Kontakis, Virgil Simplaceanu, Yue Yuan, Ad Bax and Chien Ho Backbone Resonance Assignments of Human Adult Hemoglobin in the Carbonmonoxy Form J.Biomol. NMR, 28: 203-204, 2004. |
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04-061 Dominik Rünzler, Carina Huber, Dieter Moll, Gottfried Köhler, and Margit Sara Biophysical Characterization of the Entire Bacterial Surface Layer Protein SbsB and Its Two Distinct Functional Domains J.Biol.Chem., 279: 5207-5215, 2004. |
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04-062 Wolfgang H. Binder, Mirko Einzmann, Martin Knapp, and Gottfried Köhler Domain Formation in Lipid Bilayer Membranes: Control of Membrane Nanostructure by Molecular Architecture Monatsh.Chem., 135: 13-21, 2004. |
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04-063 Krystyna Rotkiewicz, Wolfgang Rettig, Gottfried Köhler, Karl Rechthaler, Andrzej Danel, and Danuta Grabka Specific Solute-Solvent Interactions and Dual Fluorescence of Electron Donor Substituted Bis-Pyrazoquinoline in Binary Mixed Solvents Chem.Phys., 307: 45-52, 2004. |
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04-064 Gilles Mailhot, Lenka Hykrdova, Jaromir Jirkovsky, Karel Lemr, Gottfried Grabner, and Michele Bolte Iron(III)-Photoinduced Degradation of 4-Chloroaniline in Aqueous Solution Appl.Cata.B, 50: 25-35, 2004. |
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04-065 Robert Liska, Bernhard Seidl, and Gottfried Grabner Laser Flash Photolysis Investigations of Pyridine Ketones Poly.Prep., 45: 75-76, 2004. |
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04-066 Prezemyslaw Drezewicz, Marek Trojanowicz, Robert Zona, Sonja Solar, and Peter Gehringer Decomposition of 2,4-Dichlorophenoxyacetic Acid by Ozonation, Ionizing Radiation as well as Ozonation, Combined with Ionizing, Radiation Rad.Phys.Chem., 69: 281-287, 2004. |
2003
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03-001 Peter Schuster Fitness Landscape In: Encyclopedia of Nonlinear Science Alvyn Scott, editor NL3517, Taylor and Francis New York, 2003. |
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03-002 Peter Schuster Catalytic Hypercycle In: Encyclopedia of Nonlinear Science Alvyn Scott, editor NL3516, Taylor and Francis New York, 2003. |
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03-003 Peter Schuster Biological Evolution In: Encyclopedia of Nonlinear Science Alvyn Scott, editor NL3497, Taylor and Francis New York, 2003. |
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03-004 Johanna Klocker, Alfred Karpfen and Peter Wolschann On the Structure and Torsional Potential of Trifluoromethoxybenzene: An ab Initio and Density Functional Study Chem.Phys.Lett., 367: 566-575, 2003. |
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03-005 Pavel Lipkowski, Aleksander Koll, Alfred Karpfen and Peter Wolschann Steric Enhancement of the Strength of Intramolecular Hydrogen Bond in 3-Cl Substituted 2-(N-Dimethylaminomethyl) Phenols Chem.Phys.Lett., 370: 74-82, 2003. |
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03-006 Johanna Klocker, Alfred Karpfen and Peter Wolschann Trends in the Torsional Potentials of Methoxy and Trifluoromethoxy Groups: An ab Initio and Density Functional Study on the Structure of para-Substituted Pyridines and Pyridinium Cations J.Phys.Chem., 107: 2362-2368, 2003. |
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03-007 Helmut Viernstein, Petra Weiss-Greiler and Peter Wolschann Solubility Enhancement of Low Soluble Biologically Active Compounds-Temperature and Cosolvent Dependent Inclusion Complexation I.J.Pharma., 256: 85-94, 2003. |
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03-008 Luckhana Lawtrakul, Helmut Viernstein and Peter Wolschann Molecular Dynamics Simulations of β-Cyclodextrin in Aqueous Solution I.J.Pharma., 256: 33-41, 2003. |
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03-009 Johanna Klocker, Alfred Karpfen and Peter Wolschann Surprisingly Regular Structure-Property Relationships Between C-O Bond Distances and Methoxy Group Torsional Potentials: An Ab Initio and Density Functional Study J.Mol.Struct., 635: 141-150, 2003. |
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03-010 Suwipa Saen-oon, Supa Hannongbua and Peter Wolschann Structural Flexibility of Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitor: 9-CI TIBO as Explained by Potential Energy Surface and 13C and 1H NMR Calculations, Based on ab initio and Density Functional Study J.Chem.Inf.Comput.Sci., 43: 1412-1422, 2003. |
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03-011 Assia Kovatcheva, Gerhard Buchbauer, Alexander Golbraikh and Peter Wolschann QSAR Modeling of α-Campholenyl Derivatives with Sandalwood Odor J.Chem.Inf.Comput.Sci., 43: 259-266, 2003. |
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03-012 Pornpan Pungpo, Supa Hannongbua and Peter Wolschann Hologram Quantitative Structure-Activity Relationships Investigations of Non-nucleoside Reverse Transcriptase Inhibitors Curr.Med.Chem., 10: 1801-1817, 2003. |
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03-013 Bärbel M.R. Stadler and Peter F. Stadler Molecular Replicator Dynamics Adv.Complex Systems, 6: 47-77, 2003. |
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03-014 Stefan Wuchty and Peter F. Stadler Centers of Complex Networks J.Theor.Biol., 223: 45-53, 2003. |
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03-015 Peter F. Stadler, Wim Hordijk and José F. Fontanari Phase Transition and Landscape Statistics of the Number Partitioning Problem Phys.Rev.E, 67: 056701, 2003. |
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03-016 Peter F. Stadler Minimum Cycle Bases of Halin Graphs J.Graph Th., 43: 150-155, 2003. |
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03-017 Wim Hordijk, José F. Fontanari and Peter F. Stadler Shapes of Tree Representations of Spin-Glass Landscapes J.Phys.A: Math.Gen., 36: 3671-3681, 2003. |
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03-018 Günter P. Wagner and Peter F. Stadler Quasi-Independence, Homology and the Unity of Type:A Topological Theory of Characters J.Theor.Biol., 220: 505-527, 2003. |
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03-019 Peter F. Stadler and Christoph Flamm Barrier Trees on Poset-Valued Landscapes J.Gen.Prog.Evol.Machines, 4: 7-20, 2003. |
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03-020 Claudia Fried, Sonja J. Prohaska and Peter F. Stadler Independent Hox-Cluster Duplications in Lampreys J.Exp.Zool., Mol.Dev.Evol., 299B: 18-25, 2003. |
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03-021 Gil Benkö, Christoph Flamm and Peter F. Stadler Generic Properties of Chemical Networks: Artificial Chemistry Based on Graph Rewriting In: Advances in Artifical Life-Proceedings of the 7th European Conference on Artifical Life(ECAL 2003) W.Banzhaf, T.Christaller, P.Dittrich, J.T.Kim and J.Ziegler (eds.) Springer-Verlag Heidelberg, pp.10-20, 2003. |
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03-022 Günther Weberndorfer, Ivo L. Hofacker and Peter F. Stadler On the Evolution of Primitive Genetic Codes Origins Life Evol.Biosph., 33: 491-514, 2003. |
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03-023 Peter F. Stadler and Christopher R. Stephens Landscapes and Effective Fitness Comments Theor.Biol., 8: 389-431, 2003. |
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03-024 Gil Benkö, Christoph Flamm and Peter F. Stadler A Graph-Based Toy Model of Chemistry J.Chem.Inf.Comput.Sci., 43:1085-1093, 2003 |
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03-025 Petra M. Gleiss, Josef Leydold and Peter F. Stadler Circuit Bases of Strongly Connected Digraphs Discussiones Math.Graph Th., 23: 241-260, 2003. |
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03-026 Lukas C. Faulstich, Peter F. Stadler, Caroline Thurner and Christina Witwer Automated Text Categorization in Bibliographic Search In: Data Mining and Text Mining for Bioinformatics Tobias Scheffer and Ulf Leser (eds.) Humboldt Univ., Berlin, pp. 20-25, 2003. |
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03-027 Bärbel M. R. Stadler and Peter F. Stadler Higher Separation Axioms in Generalized Closure Spaces Comment.Math.Warszawa, Ser. I, 43: 257-273, 2003. |
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03-028 Ivo L. Hofacker, Peter F. Stadler and Roman Stocsits Conserved RNA Secondary Structures in Viral Genomes: A Survey In: Proceedings of the German Conference on Bioinformatics. Volume I H.-W. Mewes, V. Heun, D. Frishman and S. Kramer (eds.) Belleville Verlag Michael Farin, München, pp.57-62, 2003. |
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03-029 Ingrid Abfalter, Christoph Flamm and Peter F. Stadler Design of Multi-Stable Nucleic Acid Sequences In: Proceedings of the German Conference on Bioinformatics. Volume I H.-W. Mewes, V. Heun, D. Frishman, S. Kramer (eds.) Belleville Verlag Michael Farin, München, pp.1-7, 2003. |
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03-030 Ivo L. Hofacker RNA Secondary Structure Analysis Using the Vienna RNA Package In: Current Protocols in Bioinformatics, Volume I A.D. Baxevanis and D.B. Davison (eds.) Wiley & Sons, 2003. |
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03-031 Ivo L. Hofacker RNA Secondary Structure Prediction In: Encyclopedia of the Human Genome D. Cooper (ed.) Nature publishing group, 2003. |
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03-032 Ivo L. Hofacker Vienna RNA Secondary Structure Server Nucl.Acids Res., 31: 3429-3431, 2003. |
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03-033 Elizete Ventura, Michal Dallos and Hans Lischka Revisiting the Stationary Points on the Potential Energy Surface of Tetramethylene at the MR-AQCC Level Using Analytic Gradients J.Chem.Phys., 118: 10963-10972, 2003. |
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03-034 Elizete Ventura, Silmar Andrade do Monte, Michal Dallos and Hans Lischka Cope Rearrangement of 1,5-Hexadiene: Full Geometry Optimizations Using Analytic MR-CISD and MR-AQCC Gradient Methods J.Phys.Chem.A, 107: 1175-1180, 2003. |
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03-035 Silmar A. do Monte, Michal Dallos, Thomas M¸ller and Hans Lischka MR-CISD and MR-AQCC Calculation of Excited States of Malonaldehyde: Geometry Optimizations Using Analytical Energy Gradient Methods and a Systematic Investigation of Reference Configuration Sets Collect.Czech.Chem.Commun., 68: 447-462, 2003. |
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03-036 Elizete Ventura, Michal Dallos and Hans Lischka The Valence-Excited States T1-T4 and S1-S2 of Acetylene: A High-Level MR-CISD and MR-AQCC Investigation of Stationary Points, Potential Energy Surfaces, and Surface Crossings J.Chem.Phys., 118: 1702-1713, 2003. |
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03-037 Daniel Tunega and Hans Lischka Effect of the Si/Al Ordering on Structual Parameters and the Energetic Stabilization of Vermiculites - A Theoretical Study Phys.Chem.Minerals, 30: 517-522, 2003. |
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03-038 Adelia J.A. Aquino, Daniel Tunega, Georg Haberbauer, Martin H. Gerzabek and Hans Lischka Absorption of Organic Substances on Broken Clay Surfaces: A Quantum Chemical Study J.Comput.Chem., 24: 1853-1863, 2003. |
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03-039 Ludger Wirtz, Joachim Burgdörfer, Michal Dallos, Thomas Müller and Hans Lischka Potential-Energy Surfaces for Charge Exchange Between Singly Charged Ions and a LiF Surface Phys.Rev.A, 68: 32902-32914, 2003. |
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03-040 Ivana Anatol, Mirjana Eckert-Maksic, Thomas Müller, Michal Dallos and Hans Lischka Valence and Rydberg States of Protonated Formaldehyde Chem.Phys.Lett., 374: 587-593, 2003. |
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03-041 Imrich Vrabel and Werner Jakubetz Counterintuitive Multiphoton Pulse Sequences in Molecular Isomerization. I. Selectivity and Robustness of Competing Multiphoton Stimulated Raman Adiabatic Passage Processes J.Chem.Phys., 118: 7366-7379, 2003. |
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03-042 Alfred Karpfen The Intermolecular Interaction in the Charge-Transfer Complexes Between Amines and Halogens: A Theoretical Characterization of the Trends in Halogen Bonding Theor.Chem.Acc., 110: 1-9, 2003. |
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03-043 Alfred Karpfen and Eugene S. Kryachko Blue-Shifted Hydrogen-Bonded Complexes CF3H-(HF)1≤n≤3 J.Phys.Chem.A, 107: 9724-9729, 2003. |
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03-044 Bernhard Helffer, Thomas Hoffmann-Ostenhof and Nikolai Nadirashvili Periodic Schrödinger Operators and Aharonov-Bohm Hamiltonians Mos.Math.J., 3: 45-61, 2003. |
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03-045 Bernhard Helffer and Thomas Hoffmann-Ostenhof Spectral Theory for Periodic Schrödinger Operators with Reflection Symmetries Commun.Maths.Phys., 242: 501-529, 2003. |
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03-046 Margot Ernst, David Brauchart, Stefan Boresch and Werner Sieghart Comparative Modelling of GABAA Receptors: Limits, Insights, Future Developments Neurosci., 119: 933-943, 2003. |
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03-047 Stefan Boresch, Franz Tettinger, Martin Leitgeb and Martin Karplus Absolute Binding Free Energies: A Quantitative Approach for their Calculation J.Phys.Chem.B, 107: 9535-9551, 2003. |
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03-048 Andreas Schedlbauer, Georg Kontaxis, Mathias Kˆnig, Johannes F¸rst, Martin Jakab, Markus Ritter, Lisa Garavaglia, Guido Bott‡, Giuliano Meyer, Markus Paulmichl and Robert Konrat Sequence-Specific Resonance Assignments of ICln, an Ion Channel Cloned from Epithelial Cells J.Biomol.NMR, 27: 399-400, 2003. |
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03-049 Markus Hartl, Theresia Matt, Wolfgang Sch¸ler, Gerd Siemeister, Georg Kontaxis, Karin Kloiber, Robert Konrat and Klaus Bister Cell Transformation by the v-myc Oncogene Abrogates c-Myc/Max-Mediated Suppression of a C/EBPβ-Dependent Lipocalin Gene J.Mol.Biol., 333: 33-46, 2003. |
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03-050 Michael Puchberger, Robert Konrat, Bernhard Kräutler, Ulrike Wagner and Christoph Kratky Preparation of Reduction-labile Organo-cob(III)alamin via Cob(II)alamin - Efficient Synthesis, Solution and Crystal Structures of Methoxycarbonylmethyl-cob(III)alamin Helv.Chim.Acta., 86: 1453-1466, 2003. |
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03-051 Sandra Monti, Giancarlo Marconi, Francesco Manoli, Pietro Bortolus, Bernd Mayer, Gottfried Grabner, Gottfried Köhler, Wojciech Boszczyk and Krystyna Rotkiewicz A Spectroscopic and Structural Characterization of the Inclusion Complexes of p-Dimethylaminobenzonitrile with Cyclodextrins Phys.Chem.Chem.Phys., 5: 1019-1026, 2003. |
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03-052 Sandra Monti, Pietro Bortolus, Francesco Manoli, Giancarlo Marconi, Gottfried Grabner, Gottfried Köhler, Bernd Mayer, Wojciech Boszczyk and Krystyna Rotkiewicz Microenvironmental Effects in the Excited State Properties of p-Dimethylaminobenzonitrile Complexed to α- and β-Cyclodextrin Photochem.Photobiol.Scic., 2: 203-211, 2003. |
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03-053 Dusan Velic and Gottfried Köhler Supramolecular Surface Layer: Coumarin/thiolated Cyclodextrin/gold Chem.Phys.Lett., 371: 483-489, 2003. |
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03-054 Florent Bonnichon, Gottfried Grabner, Claire Richard and Bernadette Lavedrine Mechanism of 2-Iodophenol Photolysis in Aqueous Solution New.J.Chem., 27: 591-596, 2003. |
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03-055 Lenka Hykrdova, Jaromir Jirkovsky, Gottfried Grabner, Gilles Mailhot and Michele Bolte Degradation of Supramolecular Complexes Photoinduced by Iron(III): The Influence of the Host on the Reactivity of the Guest Photochem. Photobiol.Sci., 2: 163-170, 2003. |
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03-056 Georg Waldner, Josef Krysa, Jaromir Jirkovsky and Gottfried Grabner Photoelectrochemical Properties of Sol-Gel and Particulate TiO2 layers Int.J.Photoenergy, 5: 115-122, 2003. |
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03-057 Nikola Getoff, Sonja Solar, Udo-Burckhard Richter and Matthias W.Haenel Pulse Radiolysis of Pyrene in Aprotic Polar Organic Solvents: Simultaneous Formation of Pyrene Radical Cations and Radical Anions Radiat.Phys.Chem., 66: 207-214, 2003. |
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03-058 Edith Heinrich and Nikola Getoff Mitomycin C-Activity Effected by Vitamins B1, C, E and β-Carotene under Irradiation with γ-Rays Z.Naturforsch., 58C: 244-248, 2003. |
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03-059 Nikola Getoff Effect of Vitamin C, E-Acetate and β-Carotene on the Cytostatic Activity of Nicotinamide (Vitamin B3) in vivo, 17: 169-172, 2003. |
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03-060 Nikola Getoff Mitomycin C Radical Cation Studied by Pulse Radiolysis in vivo, 17: 173-176, 2003. |
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03-061 Edith Heinrich and Nikola Getoff Effect of Vitamin B1 Mixtures of B1 with other Vitamins on Cytostatic Efficiency of Sanazole under Irradiation. A Study in Vitro Radiat.Phys.Chem., 67: 487-492, 2003. |
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03-062 Nikola Getoff CO2 and CO Utilization: Radiation-Induced Carboxylation of Aqueous Chloroacetic Acid to Malonic Acid Radiat.Phys.Chem., 67: 617-621, 2003. |
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03-063 Friederike Breitfellner, Sonja Solar and Gerhard Sontag Radiation Induced Chemical Changes of Phenolic Compounds in Strawberries Radiat.Phys.Chem., 67: 497-499, 2003. |
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03-064 Robert Zona and Sonja Solar Oxidation of 2,4-Dichlorophenoxyacetic Acid by Ionizing Radiation: Degradation, Detoxification and Mineralization Radiat.Phys.Chem., 66: 137-143, 2003. |
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03-065 K.Kubesch, Robert Zona, Sonja Solar and Peter Gehringer Ozone, Electron Beam and Ozone-Electron Beam Degradation of Phenol: A Comparative Study Ozone Sci.Engin., 25: 377-382, 2003. |
2002
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02-001 Peter Schuster A Testable Genotype-Phenotype Map: Modeling Evolution of RNA Molecules In: Michael Lässig and Angelo Valleriani(eds). Biological Evolution and Statistical Physics. Springer-Verlag , Berlin, pages 56-83, 2002. |
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02-002 Peter Schuster Quo vadit Complexity Complexity, 7: 3-4, 2002. |
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02-003 Peter Schuster Evolutionary Biotechnology - From Ideas and Comcepts to Experiments and Computer Simulation In: Susanne Brakmann and Kai Johnsson(eds). Directed Molecular Evolution of Proteins. Wiley - VCH 2: Weinheim, DE, 5-28, 2002. |
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02-004 Peter Schuster Leopoldina Leopoldina Jahrbuch 2001 ,47: 567-583, 2002. |
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<b>02-005 Paul E. Phillipson and Peter Schuster >Bistability of Harmonically Forced Relaxation Oscillations Int.J.of Bif.Chaos, 12: 1295-1307, 2002. |
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02-006 Peter Schuster and Peter F. Stadler Networks in Molecular Evolution Complexity, 8: 34-42, 2002. |
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02-007 Johanna Klocker, Bettina Wailzer, Georg Buchbauer and Peter Wolschann Aroma Quality Differentiation of Pyrazine Derivatives Using Self-Organizing Molecular Field Analysis and Artifical Neural Network. J.Agric.Food Chem., 50: 4069-4075, 2002. |
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02-008 Pavel Lipkowski, Aleksander Koll, Alfred Karpfen and Peter Wolschann An Approach to Estimate the Energy of the Intramolecular Hydrogen Bond Chem.Phys.Lett., 360: 256-263, 2002. |
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02-009 Christian Th. Klein, Norbert Kaiblinger and Peter Wolschann Internally Defined Distances in 3D-Quantitative Structure-Activity Relationships J.Comput.Aided Molec.Design, 16: 79-93, 2002. |
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02-010 Johanna Klocker, Bettina Wailzer, Gerhard Buchbauer and Peter Wolschann Bayesian Neural Networks for Aroma Classification J.Chem.Inf.Comput.Sci., 42: 1443-1449, 2002. |
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02-011 Siriporn Okonogi, Jakkapan Sirithunyalung, Busaban Sirithunyalung, Peter Wolschann and Helmut Viernstein Effect of Carrier Types on the Physicochemical and Dissolution Characteristics of Ofloxacin Solid Dispersion Sci.Pharm., 70: 309-316, 2002. |
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02-012 Helmut Viernstein, Petra Weiss-Greiler and Peter Wolschann Solubility Enhancement of Low Soluble Biologically Active Compounds by Beta Cyclodextrin and Dimethyl Beta -Cyclodextrin J.Incl.Phen.Macroc.Chem., 44: 235-239, 2002. |
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02-013 Jose F. Fontanari and Peter F. Stadler Fractal Geometry of Spin-Glass Models J.Phys.A:Math.Gen., 35: 1509-1516, 2002. |
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02-014 Ulrike Mückstein, Ivo L. Hofacker and Peter F. Stadler Stochastic Pairwise Alignments Bioinformatics, 18: S153-S160, 2002. |
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02-015 Wilfried Imrich and Peter F. Stadler Minimum Cycle Bases of Product Graphs Australasian J.Comb., 26: 233-244, 2002. |
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02-016 Oliver Bastert, Dan Rockmore, Peter F. Stadler and Gottfried Tinhofer Landscapes on Spaces of Trees Appl.Math.Comput., 131: 439-459, 2002. |
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02-017 Ivo L. Hofacker, Martin Fekete and Peter F. Stadler Secondary Structure Prediction for Aligned RNA Sequences J.Mol.Biol., 319: 1059-1066, 2002. |
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02-018 Peter F. Stadler Fitness Landscapes In: M. L‰ssig and A. Valleriani (eds.): Biological Evolution and Statistical Physics Springer-Verlag, Berlin, 2002, pp. 187-207. |
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02-019 Bärbel M.R. Stadler and Peter F. Stadler Generalized Topological Spaces in Evolutionary Theory and Combinatorial Chemistry J.Chem.Inf.Comput.Sci., 42: 577-585, 2002. |
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02-020 Christian M. Reidys and Peter F. Stadler Combinatorial Landscapes SIAM Review, 44: 3-54, 2002. |
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02-021 Bärbel M.R. Stadler, Peter F. Stadler, Max Shpak and Günter P. Wagner Recombination Spaces, Metrics, and Pretopologies Z.Phys.Chem., 216: 217-234, 2002. |
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02-022 Christoph Flamm, Ivo L. Hofacker, Peter F. Stadler and Michael T. Wolfinger Barrier Trees of Degenerate Landscapes Z.Phys.Chem., 216: 155-173, 2002. |
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02-023 Bärbel M. R. Stadler, Peter F. Stadler and Peter R. Wills Evolution in Systems of Ligation-Based Replicators Z.Phys.Chem., 216: 21-33, 2002. |
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02-024 Dan Rockmore, Peter Kostelec, Wim Hordijk and Peter F. Stadler Fast Fourier Transform for Fitness Landscapes Appl.Comput.Harm.Anal., 12: 57-76, 2002. |
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02-025 Bärbel M. R. Stadler Diffusion of a Population of Interacting Replicators in Sequence Space Adv.Compl.Sys., 5: 457-461, 2002. |
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02-026 Hans Lischka, Michal Dallos and Ron Shepard Analytic MRCI Gradient for Excited States: Formalism and Application to the n-π* Valence- and n-(3s,3p) Rydberg States of Formaldehyde Molec.Phys., 100: 1647-1658, 2002. |
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02-027 Daniel Tunega, Georg Haberbauer, Martin H. Gerzabek and Hans Lischka Theoretical Study of Adsorption Sites on the (001) Surfaces of 1:1 Clay Minerals Langmuir, 18: 139-147, 2002. |
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02-028 Adelia J.A. Aquino, Daniel Tunega, Georg Haberbauer, Martin H. Gerzabek and Hans Lischka Solvent Effects on Hydrogen Bonds-A Theoretical Study J.Phys.Chem.A, 106: 1862-1871, 2002. |
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02-029 Michal Dallos, Hans Lischka, Elizete Ventura do Monte, M. Hirsch and W. Quapp Determination of Energy Minima and Saddle Points Using Multireference Configuration Interaction Methods in Combination with Reduced Gradient Following: The S0 Surface of H2CO and the T1 and T2 Surfaces of Acetylene J.Comput.Chem., 23: 576-583, 2002. |
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02-030 Ron Shepard, Isaiah Shavitt and Hans Lischka Reducing I/O Costs for the Eigenvalue Procedure in Large-Scale Configuration Interaction Calculations J.Comput.Chem., 23: 1121-1125, 2002. |
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02-031 Daniel Tunega, Lubomir Benco, Georg Haberbauer, Martin Gerzabek and Hans Lischka Ab Initio Molecular Dynamics Study of Adsorption Sites on the (001) Surfaces of 1:1 Dioctahedral Clay Minerals J.Phys.Chem.B, 106: 11515-11525, 2002. |
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02-032 Alfred Karpfen Cooperative Effects in Hydrogen Bonding Adv.Chem.Phys., 123: 469-510, 2002. |
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02-033 Somsak Tonmunphean, Vudhichai Parasuk and Alfred Karpfen The Torsional Potential of Dimethyl Peroxide: Still a Difficult Case for Theory J.Phys.Chem.A, 106: 438-446, 2002. |
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02-034 Werner Jakubetz and Boon-Leong Lan Resonance-Leaking to Specific Background States: A Loss Mechanism in Molecular Multiphoton Transitions J.Chem.Phys., 117: 7968-7979, 2002. |
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02-035 Franz Milota, Andreas Tortschanoff, Christian Warmuth, Werner Jakubetz and Harald F.Kauffmann Femtosecond Interferometry with Molecular Wavefunctions-Experiments on the Quantum Dynamics of Rovibronic Motion In: A.Douhal and J.Santamaria(eds). Femtochemistry and Femtobiology-Ultrafast Dynamics in Molecular Science, World Scientific, Singapore, pages 73-80, 2002. |
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02-036 Maria Hoffmann-Ostenhof, Thomas Hoffmann-Ostenhof and Ari Laptev A Geometrical Version of Hardy's Inequality J.Func.Analysis, 189: 539-548, 2002. |
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02-037 Bernard Helffer, Maria Hoffmann-Ostenhof, Thomas Hoffmann-Ostenhof and Nikolai Nadirashvili Spectral Theory for the Dihedral Group Geom.Func.Analysis, 12: 989-1017, 2002. |
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02-038 Soren Fournais, Maria Hoffmann-Ostenhof, Thomas Hoffmann-Ostenhof and Thomas Ostergaard Sorensen The Electron Density is Smooth Comm.Math.Phys., 228: 401-415, 2002. |
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03-039 Soren Fournais, Maria Hoffmann-Ostenhof, Thomas Hoffmann-Ostenhof and Thomas Ostergaard Sorensen On the Regularity of the Density of Electronic Wavefunctions. Mathematical Results in Quantum Mechanics(Taxco 2001) Contemp.Math, Amer.Math.Soc.,Providence, RI, 307: 143-148, 2002. |
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02-040 Stefan Boresch The Role of Bonded Energy Terms in free Simulations-Insights from Analytical Results Molec.Simulation, 28: 13-37, 2002. |
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02-041 Christine Maier, Dominik Rünzler, L.Wagner, Gottfried Grabner, Gottfried Köhler and Anton Luger Evidence for Specific Glucocorticoid Binding Sites on the Cell Mebrane by Fluorescence Correlation Spectroscopy Single Mol., 3: 211-216, 2002. |
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02-042 Andreas Parusel, Rudolf Schamschule and Gottfried Köhler Absence odf Dual Fluorescence in Cyano Isomers and Di-Cyano Derivatives related to N,N-Dimethyl-4-aminobenzonitrile: A DFT/TMRCI Study Z.Phys.Chem., 216: 361-373, 2002. |
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02-043 Karin Kloiber, Wolfgang Schüler and Robert Konrat Automated NMR Determination of Protein Backbone Dihedral Angles from Cross-Correlated Spin Relaxation J.Biomol.NMR, 22: 349, 2002. |
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02-044 Wolfgang Fieber, Bernd Hoffmann, Wolfgang Schmidt, Erhard Stupperich, Robert Konrat and Bernhard Kräutler Pseudocoenzyme B12 and Adenosyl-Factor A: Electrochemical Synthesis and Spectroscopic Analysis of Two Natural B12 Coenzymes with Predominantly "Base-off" Constitution Helvetica Chimica Acta, 85: 927-944, 2002. |
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02-045 Renate B. Hannak, Robert Konrat, Wolfgang Schüler, Bernhard Kräutler, Maria-Teresa M. Auditor and Donald Hilvert An Antibody that Reconstitutes the "Base-On" Form of B12 Coenzymes Angew.Chem.Int.Ed., 41: 3613-3616, 2002. |
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02-046 Andreas B.J.Parusel, Wolfgang Rettig and Wibke Sudholt A Comparative Theoretical Study on DMABN. Significance of Excited State Optimized Geometries and Direct Comparison of Methodologies J.Phys.Chem.A, 106: 804-815, 2002. |
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02-047 Andreas B.J.Parusel, Wolfgang Rettig and Krystyna Rotkiewicz Spectroscopic and Theoretical Studies of 6-N, N-Dimethyladenine J.Phys.Chem.A, 106: 2293-2299, 2002. |
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02-048 Ruth M. Quint and Nikola Getoff Dose Reduction and Dose Measurement for Pulse Radiolysis Equipment, Type FEBERTRON 708 Nuclear Instr.and Meth.in Phys.Research, A 481: 81-85, 2002. |
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02-049 Ruth M. Quint, Sonja Solar and Helga Stan Lotter Radiation Sensitivity of N. pharaonis in Comparison with E.coli K12 Strains Radiat.Environ Biophys., 41: 145-148, 2002. |
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02-050 Friederike Breitenfellner, Sonja Solar and Gerhard Sonntag Effect of γ-Irritation on Phenolic Acids in Strawberries Food Chem.and Toxicology, 67: (2) 517-521, 2002. |
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02-051 Robert Zona, Sonja Solar, Knud Sehested, Jerzy Holcman and Stephan P. Mezyk OH-Radical Induced Oxidation of Phenoxyacetic Acid and 2,4-Dichlorophenoxyacetic Acid.Primary Radical Steps and Products J.Phys.Chem.A, 106: 6743-6749, 2002. |
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02-052 Friederike Breitenfellner, Sonja Solar and Gerhard Sonntag Effect of Gamma Irritation on Flavonoids in Strawberries Eur.Food Res.Tech., 215: 28-31, 2002. |
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02-053 Robert Zona, Sonja Solar and Peter Gehringer Degradation of 2,4-Dichlorophenoxyacetic Acid by Ionizing Radiation: Influence of Oxygen Concentration Water Research, 36: 1369-1374, 2002. |
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02-054 Noboru Watanabe and Kota Yamauchi and Yohei Kamata and Yasuo Udagawa and Thomas Mueller Electron Correlation Effects in N2 and {CO} Studied by X-ray Scattering and {CISD Calculations} Molec.Phys., 100: 2839-2847, 2002. |
2001
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01-001 Peter Schuster. Mathematical Challenges from Molecular Evolution. In: Björn Engquist, and Wilfried Schmid (eds). Mathematics Unlimited - 2001 and Beyond. Springer-Verlag, Berlin, pages 1019-1038, 2001. |
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01-002 Peter Schuster. Ursprung des Lebens und Evolution von Molekülen. In: Paul Weingartner (ed). Evolution als Schöpfung? Ein Streitgespräch zwischen Philosophen, Theologen und Naturwissenschaftlern. Verlag W. Kohlhammer, Stuttgart, pages 219-258, 2001. |
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01-003 Peter Schuster. Molekulare Evolution. In: Karl Acham (ed). Geschichte der österreichischen Humanwissenschaften. Band 2: Lebensraum und Organismus des Menschen. Passagen Verlag, Wien, pages 295-328, 2001. |
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01-004 Peter Schuster. Evolution in silico and in vitro: The RNA model. Biol.Chem., 382: 1301-1314, 2001. |
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01-005 Paul E. Phillipson, and Peter Schuster. Dynamics of Relaxation Oscillations. Intenational Journal of Bifurcation and Chaos, 11(5): 1471-1482, 2001. |
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01-006 Christian Reidys, Christian Forst, and Peter Schuster. Replication and mutation on neutral networks. Bull.Math.Biol., 63: 57-94, 2001. |
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01-007 Peter F. Stadler, Anita Mehta, and Jean-Marc Luck. Glassy states in a shaken sandbox. Adv.Complex Syst., 4: 429-439, 2001. |
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01-008 Peter F. Stadler, Anita Mehta, and Jean-Marc Luck. Shaking a Box of Sand. Europhys.Lett., 57: 46-52, 2001. |
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01-009 Christian M. Reidys, and Peter F. Stadler. Neutrality in Fitness Landscapes. Appl. Math. & Comput., 117: 321-350, 2001. |
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01-010 Bärbel M.R. Stadler, Peter F. Stadler, Günter Wagner, and Walter Fontana. The topology of the possible: Formal spaces underlying patterns of evolutionary change. J.Theor.Biol., 213: 241-274, 2001. |
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01-011 Petra M. Gleiss, Peter F. Stadler, Andreas Wagner, and David A. Fell. Relevant Cycles in Chemical Reaction Network. Adv.Complex Syst., 4: 207-226, 2001. |
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01-012 Christoph Flamm, Ivo L. Hofacker, Sebastian Maurer-Stroh, Peter F. Stadler, and Martin Zehl. Design of multistable RNA molecules. RNA, 7: 254-265, 2001. |
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01-013 Aderonke Babajide, Robert Farber, Ivo L. Hofacker, Jeff Inman, Alan S. Lapedes, and Peter F. Stadler. Exploring Protein Sequence Using Knowledge Based Potentials. J.Theor.Biol., 212: 35-45, 2001. |
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01-014 Christina Witwer, Susanne Rauscher, Ivo L. Hofacker, and Peter F. Stadler. Conserved RNA Secondary Structures in Picornaviridae Genomes. Nucleic Acids Res., 29: 5079-5089, 2001. |
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01-015 E. Brian Davies, Graham M. L. Gladwell, Josef Leydold, and Peter F. Stadler. Discrete nodal domain theorems. Linear Algebra and its Applications, 336: 51-60, 2001. |
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01-016 Alexsander Koll, Sonia M. Melikova, Alfred Karpfen, and Peter Wolschann. Spectroscopic and structural consequences of intramolecular hydrogen bond formation in ortho-dimethylaminomethylphenol. J.Mol.Struct., 559: 127-145, 2001. |
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01-017 Supa Hannongbua, Kanda Nivesanond, Luckhana Lawtrakul, Pornpan Pungpo, and Peter Wolschann. 3D-Quantitative Structure-Activity Relationships of HEPT Derivates as HIV-1 Reverse Transcriptase Inhibitors, Based on Ab Initio Calculations. J.Chem.Inf.Comput.Sci., 41(3): 848-855, 2001. |
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01-018 Bettina Wailzer, Johanna Klocker, Gerhard Buchbauer, Gerhartd Ecker, and Peter Wolschann. Prediction of the Aroma Quality and the Threshold Values of Some Pyrazines Using Artificial Neural Networks. J.Med.Chem., 44(17): 2805-2813, 2001. |
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01-019 Gerhard Ecker, Hermann Kalchhauser, Luckhana Lawtrakul and Peter Wolschann Levcromakalim Revisited: NMR Spectroscopic and Theoretical Investigations. Monatsh.Chem., 132: 373, 2001. |
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01-020 Gerhard Buchbauer, Aneta Sunara, Petra Weiss-Greiler and Peter Wolschann Synthesis and Olfactoric Activity of Sidechain Modified beta-Santalol Analogues. Europ-J.Med.Chem., 36: 673-683, 2001. |
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01-021 Supa Hannongbua, Suwipa Saen-oon, Pornpan Pungpo and Peter Wolschann Molecular Calculations on the Conformation of the HIV-1 Reverse Transcriptase Inhibitor 4,5,6,7- tetrahydroimidazo-8-chloro-5-methyl-(3-methyl-2-butenyl)imidazo[(8-chloro-TIBO) Mh.Chem., 132: 1157-1169, 2001. |
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01-022 Ludomir Benco, Daniel Tunega, Jürgen Hafner, and Hans Lischka. Ab initio density functional theory applied to the structure and proton dynamics of clays. Chem.Phys.Lett., 333: 479-484, 2001. |
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01-023 Georg Haberhauer, Lukas Pfeiffer, Martin H. Gerzabek, Holger Kirchmann, Adelia J.A. Aquino, Daniel Tunega, and Hans Lischka. Response of sorption processes of MCPA to the amount and origin of organic matter in a long-term field experiment. European Journal of Soil Science, 52: 279-286, 2001. |
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01-024 Michal Dallos, Thomas Müller, Hans Lischka, and Ron Shepard. Geometry optimization of excited valence states of formaldehyde using analytical multireference configuration interaction singles and doubles and multireference average quadratic coupled-cluster gradients, and the conical intersection formed by the 1 1B1 (σ-π*) and 21 A1 (π-π*) states. J.Chem.Phys., 114(2): 746-757, 2001. |
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01-025 Thomas Müller, Michal Dallos, Hans Lischka, Zsofia Dubrovay, and Peter G. Szalay. A systematic theoretical investigation of the valance excited states of the diatomic molecules B2, C2, N2 and O2. Theor.Chem.Acc., 105: 227-243, 2001. |
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01-026 Martin H. Gerzabek, Georg Haberhauer, Hans Lischka, Adelia Aquino, and Daniel Tunega. Molecular modeling - opportunities for soil research. Die Bodenkultur, 52(2): 133-146, 2001. |
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01-027 Adelia Aquino, Daniel Tunega, Georg Haberhauer, Martin H. Gerzabek, and Hans Lischka. A density-functional investigation of aluminium(III)-citrate complexes. Phys.Chem.Chem.Phys., 3: 1979-1985, 2001. |
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01-028 Thomas Müller, and Hans Lischka. Simultaneous Calculation of Rydberg and Valence States: Excited States of Formaldehyde. Theor.Chem.Acc., 106: 369-378, 2001. |
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01-029 Ludomir Benco, Daniel Tunega, Jürgen Hafner, and Hans Lischka. Orientation of OH groups in kaolinite and dickite. Ab initio molecular dynamics study. American Mineralogist, 86: 1057-1065, 2001. |
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01-030 Hans Lischka, Ron Shepard, Russell M. Pitzer, Isaiah Shavitt, Michal Dallos, Thomas Müller, Peter G. Szalay, Michael Seth, Gary S. Kedziora, Satoshi Yabushita, and Uhiyong Zhang. New high-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density. Phys.Chem.Chem.Phys., 3: 664-673, 2001. |
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01-031 Lubomir Benco, Daniel Tunega, Jürgen Hafner, and Hans Lischka Upper limit of the O-HÖO Hydrogen Bond. Ab Initio Study of the Kaolinite Structure. J.Phys.Chem.B, 105: 10812-10817, 2001. |
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01-032 Maria Hoffmann-Ostenhof, Thomas Hoffmann-Ostenhof, Thomas Ostergaard Sorensen Electron Wavefunctions and Densities for Atoms Ann.Henri Poincare, 2: 77-100, 2001. |
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01-033 Christian Warmuth, Andreas Tortschanoff, Franz Milota, M. Leibscher, Moshe Shapiro, Yehiam Prior, Ilya Averbukh, Wolfgang Schleich, Werner Jakubetz, and Harald F. Kauffmann. Molecular quantum dynamics in a thermal system: Fractional wave packet revivals probed by random-phase fluorescence interferometry. J.Chem.Phys., 114(22): 9901-9910, 2001. |
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01-034 Alfred Karpfen. The Charge-Transfer Complexes between the Amines (CH3)nNH3-n (n = 0 - 3) and the CIF Molecule: An ab Initio and Density Functional Study on the Intermolecular Interaction. J.Phys.Chem., 105: 2064-2072, 2001. |
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01-035 Kun-Young Kim, Ho-Jin Lee, Alfred Karpfen, Jeunghee Park, Chang-Ju Yoon, and Young-Sang Choi. Theoretical and Experimental Approaches to Evaluate the Intermolecular Hydrogen-Bonding Ability of Tertiary Amides. Phys.Chem.Chem.Phys., 3: 1973-1978, 2001. |
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01-036 Kee-Hyun Choi, Ho-Jin Lee, Alfred Karpfen, Chang-Ju Yoon, Jeunghee Park, and Young-Sang Choi. Hydrogen Bonding Interaction of Methyl-substitutes Pyridines with Thioacetamide: Steric Hindrance of Methyl Group. Chem.Phys.Lett., 345: 228-344, 2001 |
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01-037 Sigfried Höfinger, and Othmar Steinhauser. Making use of Conolly's molecular surface program in the iso-density adapted polaizable continuum model. J.Chem.Phys., 115: 10636-10646, 2001. |
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01-038 Stefan Boresch, and Othmar Steinhauser. Comments on "Anomalous Dielectric Relaxation of Aqueous Protein Solutions". by Nilashis Nandi and Biman Bagchi. (J.Phys.Chem.A, 102: 8217, 1998) J.Phys.Chem., 105: 5507-5508, 2001. |
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01-039 Hermann Weingärtner, Andrea Knocks, Stefan Boresch, Peter Höchtl, and Othmar Steinhauser. Dielectric spectroscopy in aqueous solutions of oligosaccharides - experiment meets simulation. J.Chem.Phys., 115: 1463-1472, 2001. |
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01-040 Stefan Boresch, and Othmar Steinhauser. The dielectric self-consistent field method I: Highways, byways and illustrative results. J. Chem.Phys., 115: 10780-10792, 2001. |
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01-041 Stefan Boresch, and Othmar Steinhauser. The dielectric self-consistent field method II: Application to the study of finite range effects J. Chem.Phys., 115: 10793-10807, 2001. |
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01-042 Rudolf Schamschule, Andreas Parusel, and Gottfried Köhler Nonlinear Optics: A Semiempirical Study of Organic NLO Chromophores. J.Molec.Struct. (THEOCHEM), 544: 253-261, ;2001. |
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01-043 Andreas Parusel, and Gottfried Köhler Influence of Alkyl Chain Length on the Excited State Properties of 4-(Dialkyl)benzonitriles.A Theoretical DFT/MRCI Study. Int.J.Quant.Chem., 84: 149-156,; 2001. |
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01-044 Gottfried Köhler, Dominik Rünzler, Bernd Mayer, Margit Sara, Steen Rasmussen, and Ludmilla Buravkova Molecular Self-Assembly and Self-Organization in Microgravity. Applications in Biotechnology and Biomolecular Materials Sciences. Microgravity Research in Life Sciences, Facultas Verlag Wien, 2001 |
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01-045 Dusan Velic, Martin Knapp, and Gottfried Köhler Supramolecular Inclusion Complexes between a Cormarin Dye and fl-Cyclodextrin on Gold Surfaces. J.Molec.Struct., 598:49-56,; 2001 |
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01-046 Susanne Gangl, Martin Knapp, Seta Kuepcue, Gottfried Köhler, and Jack Blazyk. Monitoring Peptide-induced liposome breakdown with fluorescence correlation spectroscopy. Peptides: The Wave of the Future, pp. 310-341, Kluwer Academic Publishers, 2001. |
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01-047 Florent Bonnichon, Claire Richard, and Gottfried Grabner Formation of an a-ketocarbene by photolysis of aqueous-2-bromophenol. Chem. Comm., 73-74, 2001. |
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01-048 Andreas Parusel, and Pohorille Andrew A semiempirical study of optimized ground and excited state potential energy surfaces of retinal and its protonated Schiff base. J.Photochem.Photobiol.B., 65:13-21, 2001.; |
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01-049 Andreas Parusel Excited state intramolecular charge transfer in N,N-heterocyclic-4-aminobenzonitriles: a DFT study. Chem.Phys.Lett., 340:531-537, 2001. |
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01-050 Andreas Parusel, and Stefan Grimme DFT/MRCI calculations on the excited states of porphyrin, hydrophorphyrins, tetraazaphorphyrins and metalloporphyrins. J.Porphyr.Phthalocya., 5:225-232, 2001. |
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01-051 Birgit Gaisberger, and Sonja Solar Demethoxylation and hydroxylations of methoxy- and hydrobencoic acids by OH-radicals. Processes of importance of food irradiations. Can.J.Chem., 79:394-404, 2001. |
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01-052 B. Hoffmann, M.Tollinger, M.Huhta, R.Konrat, E.N.G.Marsh and B.Kräutler A Protein Pre-Organized to Trap the Nucleotide Moiety of Coenzyme B12: Refined Solution Structure of the B12-Binding Subunit of Glutamate Mutase from Clostridium tetanomorphum. ChemBioChem., 2: 643 ,2001. |
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01-053 W.Fieber, M.L.Schneider, T.Matt, B.Kräutler, R.Konrat and K.Bister Structure, Function, and Dynamics of the Dimerization and DNA-binding domain of Oncogenic Transcription Factor v-Myc. J.Mol.Biol., 307: 1395, 2001. |
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01-054 K.Kloiber, W.Schüler and R.Konrat Intraresidue 1H-15N-13C' and 1H?-13C?-13C' Dipole-CSA Relaxation Interference as a Source of Constraints for Structural Refinement of Metal-Binding Sites in Zinc-finger Proteins. J.Biomol.NMR., 19: 347, 2001. |
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01-055 M.Tollinger, C.Eichmüller, R.Konrat, M.Huhta, E.N.G.Marsh and B.Kräutler The B12-Binding Subunit of Glutamate Mutase from Clostridium tetanomorphum Traps the Nucleotide Moiety of Coenzyme B12. J.Mol.Biol., 309: 777, 2001 |
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01-056 C.Eichmüller, M.Tollinger, B.Kräutler and R.Konrat Mapping the ligand binding site at protein side-chains in protein-ligand complexes based on NOE difference spectroscopy. J.Biomol.NMR., 20: 195, 2001 |
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01-057 R. Schwenninger, J. Schlögl, J. Maynollo, K. Gruber, P. Ochsenbein, H.-B- Bürgi, R.Konrat and B.Kräutler Metal complexes of a Biconcave Porphyrin with D4-Structure - Versatile Chiral Shift Agents. Chem.Eur.J., 7: 2676, 2001 |
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01-058 C.Eichmüller, W.Schüler, R.Konrat and B.Kräutler Simultaneous measurement of intra- and intermolecular NOEs in differentially labeled protein-ligand complexes. J.Biomol.NMR., 21: 107, 2001 |
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01-059 W.Schüler, K.Kloiber, T.Matt, K.Bister and R.Konrat Application of Cross-Correlated NMR Spin Relaxation to the Zinc-Finger Protein CRP2(LIM2): Evidence for Collective Motions in LIM Domains. Biochemistry, 40: 9596, 2001 |
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01-060 Monika Schüssler, Norbert Asteckser, Gerda Herzig, Georg Vorisek and Inge Schuster. Skin is an autonomous organ in synthesis, two-step activation and degradation of vitamin D3: CYP27 in epidermis completes the set of essential vitamin D3-hydroxylases. Steroids, 66: 399-408, 2001. |
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01-061 Inge Schuster, H. Egger, D. Bikle, Gerda Herzig, G. S. Reddy, A. Stütz, P. Stütz and Georg Vorisek. Selective inhibition of vitamin D hydroxylases in human keratinocytes. Steroids, 66: 409-422, 2001. |
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01-062 Inge Schuster, H. Egger, Norbert Astecker, Gerda Herzig, Monika Schüssler and Georg Vorisek. Selective inhibitors of CYP24: Mechanistic tools to explore vitamin D metabolism in human keratinocytes. Steroids, 66: 451-462, 2001. |
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00-001 Peter Schuster. Taming combinatorial explosion. PNAS, 97(14): 7678-7680, 2000. |
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00-002 Peter Schuster. Are there noticeable relativistic effects on terrestrial evolution? Complexity, 5(3): 20-21, 2000. |
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00-003 Peter Schuster. Bifurcation dynamics of three-dimensional systems. Intenational Journal of Bifurcation and Chaos, 10(8): 1787-1804, 2000. |
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00-004 Peter Schuster. Was haben die molekularen Wissenschaften zur Evolutionsbiologie beigetragen? In: Friedriech Stadler, ed. Elemente moderner Wissenschaftstheorien, volume 8 of Verˆffentlichungen des Instituts Wiener Kreis, pages 1-35. Springer Verlag, Wien, 2000. |
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00-005 Peter Schuster. Evolution of molecular phenotypes - A physicist view of Darwin's principle. In: D. Helbing, H.J. Herrmann, M. Schreckenberg, and D.E. Wolf (eds). Traffic and Granular Flow'99: Social, Traffic, and Granular Dynamics. Springer-Verlag, Berlin, pages 109-132, 2000. |
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00-006 Christoph Flamm, Walter Fontana, Ivo L. Hofacker, and Peter Schuster. RNA folding at elementary step resolution. RNA, 6: 325-338, 2000. |
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00-007 Bärbel M.R. Stadler, Peter F. Stadler, and Peter Schuster. Dynamics of autocatalytic replicator networks based on higher order ligation reactions. Bull.Math.Biol., 62: 1061-1086, 2000. |
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00-008 Bärbel M.R. Stadler. Abstention causes bifurcations in two-party voting dynamics. Applied Mathematics and Computation, 114: 215-232, 2000. |
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00-009 Bärbel M.R. Stadler. Abstention in dynamical models of spatial voting. Physica A, 287: 660-668, 2000. |
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00-010 Peter F. Stadler, Rudi Seitz, and Günther P. Wagner. Population dependent fourier decomposition of fitness landscapes over recombination Spaces: Evolvability of complex characters. Bull.Math.Biol., 62: 399-428, 2000. |
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00-011 Fernando F. Ferreira, José F. Fontanari, and Peter F. Stadler. Landscape statistics of the low-autocorrelation binary string problem. J.Phys.A: Math.Gen., 33: 8635-8647, 2000. |
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00-012 P. R. A. Campos, J. F. Fontanari, and P. F. Stadler. Error propagation in the hypercycle. Physical Review E, 61(3): 2996-3002, 2000. |
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00-013 Petra M. Gleiss, Josef Leydold, and Peter F. Stadler. Interchangeability of Relevant Cycles in Graphs. Electronic J. Combinatorics, 7: R16-R31, 2000. |
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00-014 Katharina Wimmer, Markus Eckart, Peter F. Stadler, Helga Rehder, and Christa Fonatsch. Three Different Premature Stop Codons Lead to Skipping of Exon 7 in Neurofibromatosis Type I Patients. Human Mutation, Mutation in Brief #341, 2000. |
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00-015 Jan Cupal, Stefan Kopp, and Peter F. Stadler. RNA Shape Space Topology. Artif.Life, 6: 3-23, 2000. |
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00-016 Martin Fekete, Ivo L. Hofacker, and Peter F. Stadler. Prediction of RNA base pairing probabilities using massively parallel computers. J.Comp.Biol., 7: 171-182, 2000. |
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00-017 Jaromir Konecny, Michael Schöniger, Ivo Hofacker, Marc-Denis Weitze, and G. Ludwig Hofacker. Concurrent Neutral Evolution of mRNA Secondary Structures and Encoded Proteins. J.Mol.Evol., 50: 238-242, 2000. |
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00-018 Karin Kidd-Ljunggren, Michael Zuker, Ivo L. Hofacker, and Alistair H. Kidd. The Hepatitis B Virus Pregenome: Prediction of RNA Structurs and Implications for the Emergence of Deletions. Intervirology, 43: 154-164, 2000. |
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00-019 Mark Helm, Hervé Brulé, Dagmar Friede, Richard Giegé, Joern Pütz, and Catherine Florentz. Search for characteristic structural features of mammalian mitochondrial tRNAs. RNA, 6: 1356-1379, 2000. |
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00-020 Christian Th. Klein, Helmut Viernstein, and Peter Wolschann. Free Energy Prediction of the Complexation between b-Cyclodextrin and Guest Molecules: External Predictivity of MR and PLS Models. Sci. Pharm., 68: 15-24, 2000. |
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00-021 Christian Th. Klein, Luckhana Lawtrakul, Supa Hannongbua, and Peter Wolschann. Accessible Charges in Structure-Activity Relationships. A Study on HEPT-based HIV-1 RT Inhibitors. Sci. Pharm., 68: 25-40, 2000. |
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00-022 Christian Th. Klein, Heidi Pircher, Bettina Wailzer, Gerhard Buchbauer, and Peter Wolschann. Quantitative Structure-Property Study on Pyrazines with Bell Pepper Flavor. Sci. Pharm., 68: 41-56, 2000. |
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00-023 Christian Th. Klein, Dieter Polheim, Helmut Viernstein, and Peter Wolschann. A Method for Predicting the Free Energies of Complexation between b-Cyclodextrin and Guest Molecules. Journal of Inclusion Phenomena and Macrocyclic Chemistry, 36: 409-423, 2000. |
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00-024 Christian Th. Klein, Dieter Polheim, Helmut Viernstein, and Peter Wolschann. Predicting the Free Energies of Complexation between Cyclodextrins and Guest Molecules: Linear versus Nonlinear Models. Pharmaceutical Research, 17(3): 358-365, 2000. |
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00-025 Christian Th. Klein, Helmut Viernstein, and Peter Wolschann. Inclusion complexation with cyclodextrins. Minerva Biotec, 12: 287-292, 2000. |
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00-026 Gerhard Buchbauer, Alexander Klinsky, Petra Weifl-Greiler, and Peter Wolschann. Ab initio molecular electrostatic potential grid maps for quantitative similarity calculations of organic compounds. J.Mol.Model, 6: 425-432, 2000. |
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00-027 Gerhard Buchbauer, Christian Th. Klein, Bettina Wailzer, and Peter Wolschann. Threshold-Based Structure-Activity Relationships of Pyrazines with Bell-Pepper Flavor. J.Agric.Food Chem., |
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00-028 Gerhard Ecker, Johanna Klocker, Bettina Wailzer, and Peter Wolschann. Prediction of the Aroma Impressions and Threshold Values of Pyrazines, Using Artificial Neural Networks. Kasetsart University Science Journal, 18(1-3): 1-14, 2000. |
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00-029 Sonia M. Melikova, Aleksander Koll, Alfred Karpfen, and Peter Wolschann. Influence of hydrogen bonding on the conformation of ortho-aminomethylphenol. J.Mol.Struct., 523: 223-239, 2000. |
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00-030 Alfred Karpfen. The intermolecular interaction in the charge-transfer complex between NH3 and F2 . A subtle case. Chemical Physics Letters, 316: 483-488, 2000. |
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00-031 Alfred Karpfen. Charge-Transfer Complexes between NH3 and the Halogens F2, CIF, and Cl2: An ab Initio Study on the Intermolecular Interaction. J.Phys.Chem.A, 104: 6871-6879, 2000. |
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00-032 VladimÌr Sychrovsk˝, Petr C·rsky, and Hans Lischka. bk Approximation Applied to the Multireference Configuration Interaction Method. International Journal of Quantum Chemistry, 76: 185-196, 2000. |
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00-033 Daniel Tunega, Georg Haberhauer, Martin Gerzabek, and Hans Lischka. Interaction of Acetat Anion with Hydrated Al+3 Cation: A Theoretical Study. J.Phys.Chem.A, 104: 6824-6833, 2000. |
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00-034 Adelia J. A. Aquino, Daniel Tunega, Georg Haberhauer, Martin Gerzabek, and Hans Lischka. A density functional theoretical study on solvated Al3+-oxalate complexes: Structures and thermodynamic properties. Phys.Chem.Chem.Phys., 2: 2845-2850, 2000. |
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00-035 Peter G. Szalay, Thomas Müller, and Hans Lischka. Excitation energies and transition moments by the multireference averaged quadratic coupled cluster (MR-AQCC) method. Phys.Chem.Chem.Phys., 2: 2067-2073, 2000. |
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00-036 Martina Bitterová, Stanislav Biskupic, Hans Lischka, and Werner Jakubetz. The barrier topography of the H + F2 potential energy surface. Phys.Chem.Chem.Phys., 2: 513-521, 2000. |
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00-037 Christian Warmuth, Andreas Tortschanoff, Franz Milota, Moshe Shapiro, Yehiam Prior, Ilya Averbukh, Wolfgang Schleich, Werner Jakubetz, and Harald F. Kauffmann. Studying vibrational wavepacket dynamics by measuring fluorescence interference fluctuations. J.Chem.Phys., 112(11): 5060-5069, 2000. |
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00-038 Christian Warmuth, Andreas Tortschanoff, Franz Milota, Monika Leibscher, Ilya Sh. Averbukh, Werner Jakubetz, and Harald .F. Kauffmann. Vibrational Revivals in the Iodine B-state from Femtosecond Fluorescence Interference Noise, In: T. Elsaesser, S. Mukamel, M. Murname and N.F. Scherer (editors), Ultrafast Phenomena XII (Springer Series in Chemical Physics),, 2000. |
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00-039 B. Helfer, Maria Hoffmann-Ostenhof, Thomas Hoffmann-Ostenhof, and Mark Owen. Nodal sets, multiplicity and superconductivity in non simply connected nodal domains. In: J. Berger, and J. Rubinstein (eds). Connectivity and Superconductivity, Springer Lecture Notes in Physics, 62: 63-86, 2000. |
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00-040 Sigfried Höfinger, Othmar Steinhauser, and Peter Zinterhof. Performance analysis, PVM and MPI Implementation of a DSCF Hartree Fock Program. J.Comp.Inf.Tech.-CIT, 8: 19-30, 2000. |
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00-041 Peter Höchtl, Stefan Boresch, and Othmar Steinhauser. Dielectric properties of glucose and maltose solutions. J.Chem.Phys., 112(22): 9810-9821, 2000. |
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00-042 Stefan Boresch, Peter Hˆchtl, and Othmar Steinhauser. Studying the dielectric properties of a protein solution by computer simulation. J.Phys.Chem.B, 104: 8743-8752, 2000. |
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00-043 Michael Brunsteiner, and Stefan Boresch. Influence of the treatment of electrostatic interactions on the results of free energy calculations of dipolar systems. J.Chem.Phys., 112(16): 6953-6955, 2000. |
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00-901 Nikola Getoff. Pulse Radiolysis Studies of fl-Carotene in Oxygenated DMSO Solution. Formation of fl-Carotene Radical Cation. Radiation Research, 154: 692-696, 2000. |
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00-902 Edith Heinrich, and Nikola Getoff. Radiation Induced Effect of the Vitamins C, E, and β-Carotene on Sanazole Efficiency. A study in Vitro. Anticancer Research, 20: 3615-3618, 2000. |
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00-903 Wolf-Dieter Geppert, Nikola Getoff, Knot Sehested, and Jerzy Holcman. One electron reduction and oxidation of 2-, 3- and 4- chlorobenzonitrile in aqeueous solution: A pulse radiolysis study. Radiation Physics and Chemistry, 59: 39-47, 2000. |
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00-904 Kurt Krapfenbauer, Horst Wolfger, Nikola Getoff, Ian Hamblett, and Suppiah Navaratnam. Pulse radiolysis and chemical analysis of azo dyes in aqueous solution I. p-phenylazoaniline. Radiation Physics and Chemistry, 58: 21-27, 2000. |
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00-905 Isil Akmehmet Balcioglu, Nicola Getoff, and Miray Bekbölet. A comparative study for the synergistic effect of ozon on the ?-irradiated and photocatalytic reaction of 4-chlorobenzaldehyde. J. of Photochemistry and Photobiology A: Chemistry, 135: 229-233, 2000. |
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00-906 Nikola Getoff. Comparsion of Radiation and Photoinduced Degredation of Pollutants in Water: Synergistic Effect of O2, O3 and TiO2. A Short Review. Trombay Symposium on Radiation and Photochemistry, Part II, 570-581, 2000. |
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00-907 Nikola Getoff. Cytostatica Efficiency Enhancement by Vitamin C, E, and fl-Carotene under Irradiation. State of the Art. International Symposium on Prospects for Application of Radiation Towards the 21st Century, 37-38, 2000. |
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00-908 Gottfried Grabner, Karl Rechthaler, Bernd Mayer, Gottfried Köhler, and Krystyna Rotkiewicz. Solvent Influences on the Photophysics of Naphthalene. Fluorescence and Triplet State Properties in Aqueous Solutions and in Cyclodextrin Complexes. J. Phys. Chem. A., 104: 1365 - 1376, 2000. |
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00-909 Pietro Bortolus, Giancarlo Marconi, Sandra Monti, Bernd Mayer, Gottfried Grabner, and Gottfried Kˆhler. Interactions of 4-Hydroxybiphenyl with cyclodextrins. Effects if complex structure on photophysical properties. Chem. Eur. J., 6: 1578 - 1591, 2000. |
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00-910 Peter Weinberger, Rudolf Schamschule, Andreas B.J. Parusel, Gottfried Köhler, and Wolfgang Linert. Enzyme-mimetic Model Compounds: Conformational Analysis and Far Infrared Study of Cu(TAAB)2+. J. Inorg. Biochem., 79: 53 - 57, 2000. |
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00-911 Susanne Gangl, Erich Staudegger, Karl Lohner, Sylvie Blondelle, Gottfried Grabner, and Gottfried Kˆhler. Peptide Induced Perturbation of Membrane Organization. Biophysical J., 78: 1056A, 2000. |
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00-912 Andreas Parusel, Rudolf Schamschule, and Gottfried Köhler. Reduction and radical addition: A theoretical study on chlorobenzonitriles. Croatica Chimica Acta., 73 (2): 359 -366, 2000. |
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00-913 Susanne Gangl, H. Lempradl, Erich Staudegger, Karl Lohner, S. Kuepcue, Sylvie Blondelle, and Gottfried Köhler. Medical Microbiology and Immunology, 189/1: 36, 2000. |
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00-914 Susanne Gangl, Erich Staudegger, Karl Lohner, Sylvie Blondelle, Gottfried Grabner, and Gottfried Köhler. Spectrofluorometric characterization of lipid-peptide interactions. In:"Cargese Lectures on Biomembranes, Protein, Lipid and Membrane Traffic: Pathways and Targetting", Cell Biology Section of the NATO/ ASI series, IOS Press, ed. Jos Op den Kamp, 2000. |
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00-915 Khaled Othmen, Pierre Boule, Beata Szczepanik, Krystyna Rotkiewicz, and Gottfried Grabner. Photochemistry of 4-chloroaniline in solution. Formation and kinetic properties of a new carbene, 4-iminocyclohexa-2,5-dienylidene. J.Phys.Chem.A, 104: 9525-9534, 2000. |
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00-916 Pietro Bortolus, Giancarlo Marconi, Sandra Monti, Gottfried Grabner, and Bernd Mayer. Structures and excited state properties of 2- and 3-hydroxybiphenyl complexes with cyclodextrins. Phys.Chem.Chem.Phys., 2: 2943-2949, 2000. |