Theoretical Biochemistry Group

Institute for Theoretical Chemistry

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2009


09-001
Peter Schuster
Welche Voraussetzungen benötigt Spitzenforschung und woran kann man ihre Ergebnisse messen?
ÖAW Almanach, 158: 277-282, 2009
09-002
Paul E. Phillipson and Peter Schuster
Modeling by Nonlinear Differential Equations: Dissipative and Conservative Processes
World Scientific, Hackensack, NJ, 2009
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
09-004
Peter Schuster
Genotypes and phenotypes in the evolution of molecules
European Review, 17: 281ñ319, 2009
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
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
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
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
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
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
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
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
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
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
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
09-016
Markus Riester, Peter F. Stadler and Konstantin Klemm
FRANz: Fast reconstruction of wild pedigrees
Bioinformatics, 25: 2134-2139, 2009
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
09-048
Christoph Uiberacker and Werner Jakubetz
Strong-field dipole resonance: Limiting analytical cases
Phys.Rev.A, 80: 063406, 2009
09-049
Bernhard Helffer, Thomas Hoffmann-Ostenhof and S. Terracini
Nodal domains and spectral minimal partitions
Ann.I.H. PoincarÈ, 26: 101ñ138, 2009
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
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
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
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
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
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


08-001
Peter Schuster
Modeling in biological chemistry. From biochemical kinetics to systems biology
Monatsh.Chem., 139: 427-446, 2008
08-002
Peter Schuster and Peter Wolschann
Editorial: Computational chemistry
Monatsh.Chem., 139: III-IV, 2008
08-003
Peter Schuster
The mathematics of Darwinian systems
Appendix for the book: Manfred Eigen, From Strange Simplicity to Complex Familiarity, Vol.I, 2008
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
08-005
Peter Schuster and Anton Zeilinger
Vom Radiuminstitut zum Forschungsträger
Österreichische Akademie der Wissenschaften 2006-2008
Almanach, 157: 277-282, 2008
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
08-007
Christoph Flamm and Ivo L. Hofacker
Beyond energy minimization: Approaches to the kinetic folding of RNA
Monatsh.Chem., 139: 447-457, 2008
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
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
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
08-011
Jana Hertel, Ivo L. Hofacker, and Peter F. Stadler
SnoReport: Computational identification of snoRNAs with unknown targets
Bioinformatics, 249: 158-164, 2008
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
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
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
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
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
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
08-018
Konstantin Klemm, Christoph Flamm and Peter F. Stadler
Funnels in Energy Landscapes
Eur.J.Phys.B, 63: 387-391, 2008
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
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
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
08-022
Sonja J. Prohaska and Peter F. Stadler
Genes
Theory Biosci., 127: 215-221, 2008
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
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
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
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
08-027
Jörg Lehmann, Peter F. Stadler, Sonja J. Prohaska
SynBlast: Assisting the Analysis of Conserved Synteny Information
BMC Bioinformatics, :9 351, 2008
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
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
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
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
08-032
Tanja Gesell and Stefan Washietl
Dinucleotide Controlled Null Models for Comparative RNA Gene Prediction
BMC Bioinformatics, 9: 248, 2008
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
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
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
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
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
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
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
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
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
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
08-043
Alfred Karpfen
Theoretical Characterization of the Trends in Halogen Bonding
Struct.Bond., 126: 1-15, 2008
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
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
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
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
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
08-049
Gunther Zechmann and Mario Barbatti
Ab Initio Study of the Photochemistry of Aminopyrimidine
Int.J.Quant.Chem, 108: 1266-1276, 2008
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
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
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
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
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
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
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
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
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
08-059
Gunther Zechmann and Mario Barbatti
Photophysics and Deactivation Pathways of Thymine
J.Phys.Chem.A, 112: 8273-8279, 2008
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
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
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
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
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.
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
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
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
08-068
Maria Hoffmann-Ostenhof, Thomas Hoffmann-Ostenhof, Ari Laptev, Jesper Tidblom
Many-Particle Hardy Inequalities
J.Lond.Math.Soc., 77:99-114 , 2008
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
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
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
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
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
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


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.
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.
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.
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.
07-005
Peter Schuster
The Role of Nonlinear Dynamics from Physics to Biology. Selforganization - An old Paradigm Revisited
Complexity, 12(4): 9-11, 2007.
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.
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.
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.
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.
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.
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.
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.
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.
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
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
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
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
07-018
Ivo L. Hofacker
How MicroRNAs Choose Their Targets
Nature Genetics, 39(10): 1191-1192, 2007
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
06-047
Ivana Antol, Mirjana Eckert-Maksic, Mario Barbatti and Hans Lischka
Simulation of the Photodeactivation of Formamide in the no* and π-π*states: An Ab Intitio On-The-Fly Surface-Hopping Dynamics Study
J.Chem.Phys., 127: 234303, 2007.
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.
06-049
Andrea Michalkova and Daniel Tunega
Kaolinite: Dimethylsulfoxide Intercalate - A Theoretical Study
J.Phys.Chem, 111: 11259-11266, 2007.
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.
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.
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.
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.
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.
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.
07-056
Bernhard Helffer and Thomas Hoffmann-Ostenhof
Converse Spectral Problems for Nodal Domains
Moscow Math.J., 7(1): 67-84, 2007.
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.
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.
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.
07-060
Alexander Platzer, Paul Perco, Arno Lukas and Bernd Mayer
Characterization of protein-interaction networks in tumors
BMC Bioinf.,8: 224, 2007.
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

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.
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.
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.
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.
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.
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.
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.
06-008
Peter Schuster
Boltzmann, Atomism, Evolution, and Statistics. Contuinity Versus Discreteness in Biology
Complexity, 11 (6): 9-11, 2006.
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.
06-010
Paul E. Phillipson and Peter Schuster
Analytical Dynamics of Neuron Pulse Propagation
Int.J.of Bifurcation and Chaos, 16: 3605ñ3616, 2006.
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.
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.
06-013
Ivo L. Hofacker and Peter F. Stadler
Memory Efficient Folding Algorithms for Circular RNA Secondary Structures
Bioinformatics, 22: 1172-1176, 2006.
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.
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.
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.
06-017
Stephan Bernhart, Ivo L. Hofacker and Peter F. Stadler
Local Base Pairing Probabilities in Large RNAs
Bioinformatics, 22: 614-615, 2006.
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.
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.
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.
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.
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.
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.
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.
06-025
Peter F. Stadler and Bärbel M. R. Stadler
Genotype-Phenotype Maps
Bio.Theory, 3: 268-279, 2006.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
06-043
Werner Jakubetz
Peter Schuster zum 65. Geburtstag
Deut.Bunseng., 8: 73-74, 2006.
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.
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.
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.
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.
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.
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.
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.
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

05-001
Peter Schuster
Darwin und Chemie? Die chemischen Grundlagen der biologischen Evolution
Wiener Vorlesungen, Picus Verlag, Wien 2005.
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.
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.
05-004
Peter Schuster
Generation of Information and Complexity - Different Forms of Learning and Innovation
Complexity, 10(4): 12-14, 2005.
05-005
Peter Schuster
The Commons' Tragicomedy - Self-Governance Doesn't Come Easily
Complexity, 10(6): 10-12, 2005.
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.
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.
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.

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.

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.
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.
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.
05-013
Petra M. Gleiss, Josef Leydold, and Peter F. Stadler
Minimum Path Bases and Relevant Paths
Networks, 46: 119-12346, 2005.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
05-027
M. Pitonak and Hans Lischka
Excited-State Potential Energy Surfaces of Silaethylene: a MRCI Investigation
Mol.Phys., 103: 855-862, 2005.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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

04-001
Peter Schuster
The Disaster of Central Control
Complexity, 9: 13-14, 2004.
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.
04-003
Paul E. Phillipson and Peter Schuster
An Analytic Picture of Neuron Oscillation
Int.J. of Bifurcation and Chaos, 14: 1539-1548, 2004.
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.
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.
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.
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.
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.
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.
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.
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].
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].
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.
04-014
Christoph Flamm, Ivo L. Hofacker, and Peter F. Stadler
Computational Chemistry with RNA Secondary Structures
Kemija u indistriji, 53: 315-322, 2004.
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.
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.
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.
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
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.
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.
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.
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.
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.
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.
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.
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.
04-027
Andrea Tanzer and Peter F. Stadler
Molecular Evolution of a MicroRNA Cluster
J.Mol.Biol, 339: 327-335, 2004.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
04-050
Alfred Karpfen
The Interaction of Fluorosilanes with Hydrogen Fluoride Clusters: Strongly Blue-Shifted Hydrogen Bonds
J.Mol.Struct., 710: 85-95, 2004.
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.
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.
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.
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.
04-055
A. Ancona, Bernhard Helffer, and Thomas Hoffmann-Ostenhof
Nodal Domain Theorems a la Courant
Doc.Math., 9: 283-299, 2004.
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.
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.
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.
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.
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.
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.
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.
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.
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.
04-065
Robert Liska, Bernhard Seidl, and Gottfried Grabner
Laser Flash Photolysis Investigations of Pyridine Ketones
Poly.Prep., 45: 75-76, 2004.
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

03-001
Peter Schuster
Fitness Landscape
In: Encyclopedia of Nonlinear Science
Alvyn Scott, editor
NL3517, Taylor and Francis New York, 2003.
03-002
Peter Schuster
Catalytic Hypercycle
In: Encyclopedia of Nonlinear Science
Alvyn Scott, editor
NL3516, Taylor and Francis New York, 2003.
03-003
Peter Schuster
Biological Evolution
In: Encyclopedia of Nonlinear Science
Alvyn Scott, editor
NL3497, Taylor and Francis New York, 2003.
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.
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.
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.
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.
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.
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.
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.
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.
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.
03-013
Bärbel M.R. Stadler and Peter F. Stadler
Molecular Replicator Dynamics
Adv.Complex Systems, 6: 47-77, 2003.
03-014
Stefan Wuchty and Peter F. Stadler
Centers of Complex Networks
J.Theor.Biol., 223: 45-53, 2003.
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.
03-016
Peter F. Stadler
Minimum Cycle Bases of Halin Graphs
J.Graph Th., 43: 150-155, 2003.
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.
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.
03-019
Peter F. Stadler and Christoph Flamm
Barrier Trees on Poset-Valued Landscapes
J.Gen.Prog.Evol.Machines, 4: 7-20, 2003.
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.
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.
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.
03-023
Peter F. Stadler and Christopher R. Stephens
Landscapes and Effective Fitness
Comments Theor.Biol., 8: 389-431, 2003.
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
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.
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.
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.
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.
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.
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.
03-031
Ivo L. Hofacker
RNA Secondary Structure Prediction
In: Encyclopedia of the Human Genome
D. Cooper (ed.)
Nature publishing group, 2003.
03-032
Ivo L. Hofacker
Vienna RNA Secondary Structure Server
Nucl.Acids Res., 31: 3429-3431, 2003.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
03-044
Bernhard Helffer, Thomas Hoffmann-Ostenhof and Nikolai Nadirashvili
Periodic Schrödinger Operators and Aharonov-Bohm Hamiltonians
Mos.Math.J., 3: 45-61, 2003.
03-045
Bernhard Helffer and Thomas Hoffmann-Ostenhof
Spectral Theory for Periodic Schrödinger Operators with Reflection Symmetries
Commun.Maths.Phys., 242: 501-529, 2003.
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.
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.
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.
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.
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.
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.
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.
03-053
Dusan Velic and Gottfried Köhler
Supramolecular Surface Layer: Coumarin/thiolated Cyclodextrin/gold
Chem.Phys.Lett., 371: 483-489, 2003.
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.
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.
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.
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.
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.
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.
03-060
Nikola Getoff
Mitomycin C Radical Cation Studied by Pulse Radiolysis
in vivo, 17: 173-176, 2003.
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.
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.
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.
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.
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

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.
02-002
Peter Schuster
Quo vadit Complexity
Complexity, 7: 3-4, 2002.
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.
02-004
Peter Schuster
Leopoldina
Leopoldina Jahrbuch 2001 ,47: 567-583, 2002.
<b>02-005
Paul E. Phillipson and Peter Schuster
>Bistability of Harmonically Forced Relaxation Oscillations
Int.J.of Bif.Chaos, 12: 1295-1307, 2002.
02-006
Peter Schuster and Peter F. Stadler
Networks in Molecular Evolution
Complexity, 8: 34-42, 2002.
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.
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.
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.
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.
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.
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.
02-013
Jose F. Fontanari and Peter F. Stadler
Fractal Geometry of Spin-Glass Models
J.Phys.A:Math.Gen., 35: 1509-1516, 2002.
02-014
Ulrike Mückstein, Ivo L. Hofacker and Peter F. Stadler
Stochastic Pairwise Alignments
Bioinformatics, 18: S153-S160, 2002.
02-015
Wilfried Imrich and Peter F. Stadler
Minimum Cycle Bases of Product Graphs
Australasian J.Comb., 26: 233-244, 2002.
02-016
Oliver Bastert, Dan Rockmore, Peter F. Stadler and Gottfried Tinhofer
Landscapes on Spaces of Trees
Appl.Math.Comput., 131: 439-459, 2002.
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.
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.
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.
02-020
Christian M. Reidys and Peter F. Stadler
Combinatorial Landscapes
SIAM Review, 44: 3-54, 2002.
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.
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.
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.
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.
02-025
Bärbel M. R. Stadler
Diffusion of a Population of Interacting Replicators in Sequence Space
Adv.Compl.Sys., 5: 457-461, 2002.
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.
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.
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.
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.
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.
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.
02-032
Alfred Karpfen
Cooperative Effects in Hydrogen Bonding
Adv.Chem.Phys., 123: 469-510, 2002.
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.
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.
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.
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.
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.
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.
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.
02-040
Stefan Boresch
The Role of Bonded Energy Terms in free Simulations-Insights from Analytical Results
Molec.Simulation, 28: 13-37, 2002.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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

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.
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.
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.
01-004
Peter Schuster.
Evolution in silico and in vitro: The RNA model.
Biol.Chem., 382: 1301-1314, 2001.
01-005
Paul E. Phillipson, and Peter Schuster.
Dynamics of Relaxation Oscillations.
Intenational Journal of Bifurcation and Chaos, 11(5): 1471-1482, 2001.
01-006
Christian Reidys, Christian Forst, and Peter Schuster.
Replication and mutation on neutral networks.
Bull.Math.Biol., 63: 57-94, 2001.
01-007
Peter F. Stadler, Anita Mehta, and Jean-Marc Luck.
Glassy states in a shaken sandbox.
Adv.Complex Syst., 4: 429-439, 2001.
01-008
Peter F. Stadler, Anita Mehta, and Jean-Marc Luck.
Shaking a Box of Sand.
Europhys.Lett., 57: 46-52, 2001.
01-009
Christian M. Reidys, and Peter F. Stadler.
Neutrality in Fitness Landscapes.
Appl. Math. & Comput., 117: 321-350, 2001.
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.
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.
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.
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.
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.
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.
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.
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.
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.
01-019
Gerhard Ecker, Hermann Kalchhauser, Luckhana Lawtrakul and Peter Wolschann
Levcromakalim Revisited: NMR Spectroscopic and Theoretical Investigations.
Monatsh.Chem., 132: 373, 2001.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
01-032
Maria Hoffmann-Ostenhof, Thomas Hoffmann-Ostenhof, Thomas Ostergaard Sorensen
Electron Wavefunctions and Densities for Atoms
Ann.Henri Poincare, 2: 77-100, 2001.
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.
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.
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.
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
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.
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.
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.
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.
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.
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.
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.
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
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
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.
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.
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.;
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.
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.
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.
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.
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.
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.
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
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
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
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
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

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.
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.
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.
00-001
Peter Schuster.
Taming combinatorial explosion.
PNAS, 97(14): 7678-7680, 2000.
00-002
Peter Schuster.
Are there noticeable relativistic effects on terrestrial evolution?
Complexity, 5(3): 20-21, 2000.
00-003
Peter Schuster.
Bifurcation dynamics of three-dimensional systems.
Intenational Journal of Bifurcation and Chaos, 10(8): 1787-1804, 2000.
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.
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.
00-006
Christoph Flamm, Walter Fontana, Ivo L. Hofacker, and Peter Schuster.
RNA folding at elementary step resolution.
RNA, 6: 325-338, 2000.
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.
00-008
Bärbel M.R. Stadler.
Abstention causes bifurcations in two-party voting dynamics.
Applied Mathematics and Computation, 114: 215-232, 2000.
00-009
Bärbel M.R. Stadler.
Abstention in dynamical models of spatial voting.
Physica A, 287: 660-668, 2000.
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.
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.
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.
00-013
Petra M. Gleiss, Josef Leydold, and Peter F. Stadler.
Interchangeability of Relevant Cycles in Graphs.
Electronic J. Combinatorics, 7: R16-R31, 2000.
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.
00-015
Jan Cupal, Stefan Kopp, and Peter F. Stadler.
RNA Shape Space Topology.
Artif.Life, 6: 3-23, 2000.
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.
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.
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.
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.
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.
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.
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.
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.
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.
00-025
Christian Th. Klein, Helmut Viernstein, and Peter Wolschann.
Inclusion complexation with cyclodextrins.
Minerva Biotec, 12: 287-292, 2000.
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.
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., 48(9): 4273-4278, 2000.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
00-041
Peter Höchtl, Stefan Boresch, and Othmar Steinhauser.
Dielectric properties of glucose and maltose solutions.
J.Chem.Phys., 112(22): 9810-9821, 2000.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.