Publications
Quickly jump to the following years directly: 1979, 1978, 1977, 1976, 1975, 1974, 1973, 1972, 1971, 1970
Theoretical Biochemistry Group
Institute for Theoretical Chemistry
Font size: 
1979
|
79-001 P.Schuster, K.Sigmund, and R.Wolff. Dynamical Systems under Constant Organization III: Cooperative and Competitive Behaviour of Hypercycles. J.Diff.Equs. 32: 357-368, 1979 |
|
79-002 P.Schuster, K.Sigmund, and R.Wolff. On \omega-Limits for Competition Between Three Species. SIAM J.Appl.Math. 37: 49-54, 1979 |
|
79-003 J.Hofbauer, P.Schuster, and K.Sigmund. A Note on Evolutionary Stable Strategies and Game Dynamics. J.Theor.Biol. 81: 609-612, 1979 |
|
79-004 M.Neumann, F.J.Vesely, O.Steinhauser, and P.Schuster. Solvation of Large Dipoles A Molecular Dynamics Study II. Mol.Phys. 37: 1725-1743, 1979 |
|
79-005 A.Beyer, A.Karpfen, and P.Schuster. On the Origin of Three-Body Potentials in Clusters of Polar Molecules and Ions. Chem.Phys.Lett. 67: 369-373, 1979 |
|
79-006 I.Lukovits, A.Karpfen, H.Lischka, and P.Schuster. Ab Initio LCMO Studies on the Hydration of Formate Ion. Chem.Phys.Lett. 63: 151-154, 1979 |
|
79-007 B.Schreiber, H.Martinek, P.Wolschann, and P.Schuster. Kinetic Studies on the Nucleophilic Addition to double bonds I: Addition of Amines to Electrophilic Carbon-Carbon Double Bonds. J.Am.Chem.Soc. 101: 4708-4713, 1979 |
|
79-008 P.Schuster. Solute-Solvent Interactions - Introductory Remarks to the Fourth International Symposium on Solute-Solute-Solvent Interactions. Pure and Appl.Chem. 51: 1625-1626, 1979 |
|
79-009 A.Karpfen, P.Schuster, and H.Berner. Structures and Tautomerism Energies of Pyrrole and Some Pyrrole Derivatives. J.Org.Chem. 44 374-379, 1979 |
|
79-010 H.-J.Köhler, and H.Lischka. Theoretical Investigations on Carbocations. Structure and Stability of (C3H5)+, (C4H9)+ (2-Butylcation), (C5H5)+, (C6H7)+ (protonated Benzene) and (C7H11)+ (2-Norbornylcation). J.Am.Chem.Soc. 101: 3479-3486, 1979 |
|
79-011 H.Lischka and H.-J.Köhler. A Theoretical Investigation on the Systems C2H5O+ and C2H5S+. Chem.Phys.Lett. 63: 326-331, 1979 |
|
79-012 H.Lischka. A Note on the Ab Initio Calculation of Intermolecular Potentials: the HF Dimer. Chem.Phys.Lett. 66: 108-110, 1979 |
|
79-013 H.Lischka. The Theory of Intermolecular Forces - a Survey of Results. Pure and Appl.Chem. 51: 1627-1636, 1979 |
|
79-014 H.-J.Köhler, and H.Lischka. The (C2H3)+ Cation and its Interaction with HF. An Ab Initio Study. Theor.Chim.Acta 54: 23-34, 1979 |
|
79-015 W.Jakubetz. Tunnelling in Collinear Light-Heavy-Heavy Reactions. J.Am.Chem.Soc. 101: 298-307, 1979 |
|
79-016 J.N.L.Connor, W.Jakubetz, and A.Laganà. Comparison of a Quasiclassical, Transition State Theory and Quantum Calculations of Rate Constants and Activation Energies for the Collinear Reaction\nl X+F2 \toXF+F (X\is Mu,H,D,T). J.Phys.Chem. 83: 73-78, 1979 |
|
79-017 W.Jakubetz. Gas Phase Muonium Chemistry, Isotope Effects and Collision Theory: Theortical Investigations of the Mu+F2 and Mu+Cl2 Reactions and their Isotopic Counterparts. Hyperfine Interact. 6: 387-395, 1979 |
|
79-018 J.N.L.Connor, W.Jakubetz, J.Manz, and J.C.Whitehead. On the Information Theoretic Synthesis of Three Dimensional Vibrotational Reaction Probabilities from Collinear Results. Chem.Phys. 39: 395-406, 1979 |
|
79-019 J.N.L.Connor, A.Laganá, J.C.Whitehead, W.Jakubetz, and J.Manz. Uni- and Bimodal Product Energy Distributions for the Reactions H+Cl2 (v= 1) and D+Cl2 (v=1). Chem.Phys.Lett. 62: 479-482, 1979 |
|
79-020 A.Karpfen. Near-Hartree Fock limit study of the linear chain of hydrogen atoms. Chem.Phys.Lett. 61: 363-366, 1979 |
|
79-021 A.Karpfen. Ab initio studies on polymers I. The linear infinite polyyne. J.Phys. C12: 3227-3237, 1979 |
|
79-022 A.Karpfen, and J.Petkov. Ab initio studies on all-trans-polyene. Solid State Comm. 29: 251-253, 1979 |
|
79-023 A.Karpfen, und J.Petkov. Ab initio studies on polymers II. All-trans polyene. Theor.Chim.Acta (Berl.) 53: 65-740, 1979 |
|
79-024 A.Karpfen. Ab initio studies on polymers: All-trans polymethineimine. Chem.Phys.Lett. 64: 299-302, 1979 |
|
79-025 O.Steinhauser, and M.Neumann. Structure of liquid carbon disulfide. Mol.Phys. 37: 1921-1926, 1979 |
|
79-026 M.DeMaeyer, P.Wolschann, and L.Hellemans. High Field Perturbation and Chemical Relaxation of 2,4,6-Trichlorophenol and Triethylamine Mixtures in Cyclohexane. In: W.J.Gettins, and E.Wyn-Jones,eds. Techniques and Applications of Fast Reactions in Solution, D.Reidel, p.501, 1979 |
|
79-027 T.Hoffmann-Ostenhof. Lower and upper bounds to the decay of the ground state one-electron density of helium-like systems. J.Phys. A12: 1181-1187, 1979 |
|
79-028 F.Rosicky, and F.Mark. Approximate Relativistic Hartree-Fock Equations and Their Solution within a Minimum Basis Set of Slater Type Functions. Theoret.Chim.Acta 54: 35-37, 1979 |
1978
|
78-001 N.Tyutyulkov, J.I.Petkov, and P.Schuster. Bandstruktur von Bis(Catena-Poly(Methylarsen)). Phys.Stat.Sol.B. 86: 385-395, 1978 |
|
78-002 A.Karpfen, P.Schuster, J.Petkov, and H.Lischka. Ab Initio Study of Structure and Vibrational Spectra of SN+, SN and S2N2. J.Chem.Phys. 68: 3884-3890, 1978 |
|
78-003 M.Eigen, and P.Schuster. The Hypercycle. A Principle of Natural Self-Organization. Part B: The Abstract Hypercycle. Die Naturwissenschaften 65: 7-41, 1978 |
|
78-004 M.Eigen, and P.Schuster. The Hypercycle. A Principle of Natural Self-Organization. Part C: The Realistic Hypercycle. Die Naturwissenschaften 65: 341-369, 1978 |
|
78-005 M.Neumann, F.J.Vesely, O.Steinhauser, and P.Schuster. Solvation of Large Dipoles. A Molecular Dynamics Study. Mol.Phys. 35: 841-855, 1978 |
|
78-006 H.Lischka, and H.-J.Köhler. Structure and Stability of the Carbocations (C2H3)+ and C2H4X+, X:H,F,Cl and CH3. An Ab Initio Investigation including Electron Correlation Energy and a Comparison with MINDO/3 Results. J.Am.Chem.Soc. 100: 5297-5305, 1978 |
|
78-007 H.-J.Köhler, and H.Lischka. Ab Initio Investigations Including Electron Correlation, and MINDO/3 Calculations on the System C2(H7)+. Chem.Phys.Lett. 58: 175-179, 1978 |
|
78-008 W.Jakubetz. On the Potential Surface Dependence of the H+F2 Reaction I. Quantum Mechanical and Information Theoretic Investigations for Various Extended LEPS Surfaces. Chem.Phys. 35: 129-140, 1978 |
|
78-009 W.Jakubetz. On the Potential Surface Dependence of the H+F2 Reaction II. The Influence of Shoulder- and Corner Regions. Chem.Phys. 35: 141-150, 1978 |
|
78-010 W.Jakubetz. On Experimental Vibrational Product Distributions in the H+F2 Reaction. J.Chem.Phys. 69: 1978 1783-1785 |
|
78-011 J.N.L.Connor, W.Jakubetz, and J.Manz. The F+H2 (v=0)=> FH (v'<=3)+H Reaction. Quantum Collinear Reaction Probabilities on Three Different Potential Energy Surfaces. Mol.Phys. 35: 1301-1323, 1978 |
|
78-012 J.N.L.Connor, W.Jakubetz, and J.Manz. Isotope Effects in the Reaction X+F=>XF+F (X=Mu,H,D,T): A Quantum Mechanical and Information Theoretic Investigation. Chem.Phys. 28: 219-230, 1978 |
|
78-013 J.N.L.Connor, and W.Jakubetz. Rainbow Scattering in Atomic Collisions: A Regge Pole Analysis. Mol.Phys. 35: 949-964, 1978 |
|
78-014 A.Karpfen. Ab initio Calculation on Model Chains. Theor.Chim.Acta 50: 49-65, 1978 |
|
78-015 T.Hoffmann-Ostenhof, and M.Hoffmann-Ostenhof. Bounds to expectation values and exponentially decreasing upper bounds to the one-electron density of atoms. J.Phys. B11 17-24, 1978 |
|
78-016 T.Hoffmann-Ostenhof, M.Hoffmann-Ostenhof, and W.Thirring. Simple bounds to the atomic one-electron density at the nucleus and to expectation values of one-electron operators. J.Phys. B11: L571-L575, 1978 |
|
78-017 T.Hoffmann-Ostenhof, R.Ahlrichs, and M.Hoffmann-Ostenhof. Bounds for the long-range behavior of electronic wave functions. J.Chem.Phys. 68: 1402-1410, 1978 |
|
78-018 T.Hoffmann-Ostenhof, M.Hoffmann-Ostenhof, and R.Ahlrichs. "Schrödinger inequalities" and asymptotic behavior of many-electron densities. Phys.Rev. A18: 328-334, 1978 |
|
78-019 E.Haslinger, and P.Wolschann. Untersuchung dynamischer Gleichgewichte mit Hilfe der Kernresonanzspektroskopie I. Die Anwendung der Hoffmann-Forsen-Methode zur kinetischen Analyse der Neutralisation organischer Lewissäuren. Mh.Chem. 109: 1177, 1978 |
|
78-020 G.L.Dadisch, and P.Wolschann. Nachweis von Hydroxyphenylalkylaminen mit 7-chlor-4-nitrobenzo-2-oxo-1,3-diazol (NBD-Chlorid). Identifizierung der Reaktionsprodukte. Fresenius Zeitschr.Anal.Chem. 292: 1177, 1978 |
|
78-021 E.Haslinger, and P.Wolschann. Investigation of Dynamic Equilibria using NMR Spectroscopy II. An Example of a Weak Intramolecular Interaction. Mh.Chem. 109: 1263, 1978 |
|
78-022 P.Weinberger, and F.Rosicky. Interpretation of Soft X-Ray Emission Spectra in Terms of Relativistic Electric Dipole Transition Probabilities. Theoret.Chim.Acta 48: 1177-1186, 1978 |
|
78-023 E.F.Caldin, and K.Tortschanoff. Kinetics of the Reaction Between 2,4-Dinitrophenol and Tri-n-octylamine in Chlorobenzene Solution. Diffusion and Other Rate-Limiting Factors. J.Chem.Soc.Faraday Trans. 74 1084-1089, 1978 |
1977
|
77-001 P.Schuster, H.Lischka, and A.Beyer. Ab Initio MO Studies on Hydrogen Bonding and Ion Solvation I.G.Cziszmadia, ed. Progress in Theoretical Organic Chemistry, Vol.II., Elsevier, pp.89-105, Amsterdam 1977 |
|
77-002 P.Schuster, P.Wolschann, and K.Tortschanoff. Dynamics of Proton Transfer in Solution I.Pecht, R.Rigler, eds. Chemical Relaxation in Molecular Biology, Biochemistry and Biophysics, Vol.24, pp.107-190, Springer Berlin, 1977 |
|
77-003 P.Schuster. The Fine Structure of the Hydrogen Bond. In: B.Pullman, ed. Intermolecular Interactions from Diatomics to Biopolymers. Perspectives in Quantum Chemistry and Biochemistry, Vol.II, Wiley, pp.363-432, New York 1977 |
|
77-004 P.Schuster. Grundlagen der Selbstorganisation biologischerMakromoleküle. V.Kühlungsborner Kolloquium - Diskretität und Stetigkeit von Lebensprozessen. Akademie Verlag, 7: 47-61, Berlin 1977 |
|
77-005 P.Schuster. Models of Selforganizing Systems of Biological Macromolecules. Proceedings of the 5.Int.Conf. on the Unity of Sciences, Washington 1976. The Int.Cultural Foundation, 585-602, New York 1977 |
|
77-006 O.Steinhauser, and P.Schuster. Multipole Expansion of Diatomic Overlap I: The Method and Its Application to LiH, Li2 and N2. Theor.Chim.Acta 45: 147-156, 1977 |
|
77-007 P.Schuster, K.Sigmund, and R.Wolff. Dynamical Systems under Constant Organization I: Topological Analysis of a Family of Non-Linear Differential Equations - A Model for Catalytic Hypercycles. Bull.Math.Biol. 40: 743-769, 1977 |
|
77-008 O.Steinhauser, and P.Schuster. Multipole Expansion of Diatomic overlap II. Application to Some Diatomic and Polyatomic Molecules. Theor.Chim.Acta 46: 157-164, 1977 |
|
77-009 M.Eigen, and P.Schuster. The Hypercycle. A.Principle of Natural Self-Organization. Part A: Emergence of the Hypercycle. Die Naturwissenschaften 64: 541-565, 1977 |
|
77-010 P.Schuster. Selbstorganisationsprozesse in der Biologie und ihre Beziehung zum Ursprung des Lebens. MNU 30: 324-335, 1977 |
|
77-011 H.Lischka. The Electronic Structure and Proton Affinity of Methylenephosphorane by ab Initio Methods Including Electron Correlation. J.Am.Chem.Soc. 99: 353-360, 1977 |
|
77-012 H.-J.Köhler, D.Heidrich and H.Lischka. Ab Initio und semiempirische LCAO--MO Berechnungen mit Berücksichtigung der Elektronenkorrelation zum Energieprofil der H--Verschiebung im Äthylkation . Zeitschrift f.Chemie 17: 67-68, 1977 |
|
77-013 H.Lischka, P.v.Carsky and R.Zahradnik. Ab Initio Studies of Chemical Equilibria III. SCF and CEPA Calculations of the Equilibrium Constant of the Reaction C2H2+OH- <=>C2H-+H2O. Chem.Phys. 25: 19-27, 1977 |
|
77-014 J.N.L.Connor, W.Jakubetz, and J.Manz. Muonium Chemistry: Quantum Mechanical Calculations for the Collinear Reaction Mu+F2 (v=0) - MuF (v'<=3)+F. Chem.Phys.Lett. 45: 265-270, 1977 |
|
77-015 J.N.L.Connor, W.Jakubetz, and J.Manz. Vibrotational Energy Distribution of Light-Heavy-Heavy Atom Reactions. Ber.Bunsenges.Phys.Chem. 81: 165-166, 1977 |
|
77-016 J.N.L.Connor, and W.Jakubetz. Computational Study and Regge Pole Analysis of Interference Effects in Large Angle Elastic Scattering of Chemically Reactive Systems. Mol.Phys. 33: 1619-1640, 1977 |
|
77-017 T.Hoffmann-Ostenhof, and M.Hoffmann-Ostenhof. "Schrödinger inequalities" and asymptotic behavior of the electron density of atoms and molecules. Phys.Rev. A16 1782-1785, 1977 |
|
77-018 E.Haslinger, and P.Wolschann. 1H-NMR-Spectra and Ensuing Conformational Evidence on Carbon - Carbon Double Bonded Systems. Organic Lewis Acids 33. Org.Magn.Res. 9: 1977 1 |
|
77-019 E.Haslinger, and P.Wolschann. 13C-NMR-Spectra of Electrically Neutral Organic Lewis Acids. Bull.Soc.Chim.Belges 86: 907, 1977 |
1976
|
76-001 P.Schuster. Calculations on Anion-Solvent Interactions. In: L.Kevan, B.Webster, eds. Electron Solvent and Anion Solvent Interactions, Elsevier pp.259-309, Amsterdam, 1976 |
|
76-002 M.Bobik, F.Kohler, G.Heger, H.Lischka, and P.Schuster. Molecular Species in Liquid Carboxylic Acids. Chem.Phys.Lett. 40: 66-71, 1976 |
|
76-003 P.Schuster. Energy Surfaces in Hydrogen Bonded Systems. In: P.Schuster, G.Zundel, C.Sandorfy, eds. The Hydrogen Bond - Recent Developments in Theory and Experiment. Vol.I., pp.25-163, North Holland, Amsterdam 1976 |
|
76-004 P.Schuster, K.Tortschanoff, and H.Winkler. Protonenübertragungsreaktionen zweibasischer Säuren in wässriger Lösung: 3-Hydroxypyridin. Z.f.Naturforschung 31: 219-224, 1976 |
|
76-005 W.Marius, and P.Schuster. Pseudopotential Calculations on Ion-Molecule Complexes. Theoret.Chim.Acta 42: 5-11, 1976 |
|
76-006 R.Bednar, U.Herzig, I.Schuster, P.Schuster, and P.Wolschann. Proton Magnetic Resonance Spectra and Conformation of some Trisubstituted Cyclopropane Compounds. Org.Mag.Res. 8: 301-307, 1976 |
|
76-007 A.Karpfen, and P.Schuster. Ab Initio Studies on Infinite Linear Hydrogen Fluoride Chains. Chem.Phys.Lett. 44: 459-464, 1976 |
|
76-008 J.N.L.Connor, W.Jakubetz, and J.Manz. A Numerical Study of Centrifugal Effects on Vibrational Excitation in a Simplistic Model Reaction. Chem.Phys.Lett. 44: 516-520, 1976 |
|
76-009 J.N.L.Connor, W.Jakubetz, and J.Manz. Information Theoretic Analysis and Collinear to Three-Dimensional Transformation of Reaction Probabilities for F+H2, H+F2, H+Cl2 and D+Cl2. Chem.Phys. 17 451-469, 1976 |
|
76-010 J.N.L.Connor, W.Jakubetz, and C.V.Sukumar. Exact Quantum and Semiclassical Calculation of the Positions and Residues of Regge Poles for Interatomic Potentials. J.Phys.B:Atom.Molec.Phys. 9: 1783-1799, 1976 |
|
76-011 J.N.L.Connor, W.Jakubetz, and J.Manz. Exact Quantum Mechanical Transition Probabilities for the Collinear Reaction H+F2 (v=0) -> HF(v'=<11)+F. Chem.Phys.Lett. 39: 75-78, 1976 |
|
76-012 T.Hoffmann-Ostenhof, M.Hoffmann-Ostenhof, and G.Olbrich. Lower bounds to the overlap. J.Phys.A9: 27-33, 1976 |
|
76-013 T.Hoffmann-Ostenhof, M.Hoffmann-Ostenhof. Exponentially decreasing upper bounds to the electron density of atoms. Phys.Lett.59A: 373-374, 1976 |
|
76-014 R.Bednar, E.Haslinger, U.Herzig, O.E.Polansky, and P.Wolschann. NMR - Spektren einiger Benzylidenbarbitursäurederivate. Zur Kenntnis organischer Lewissäuren 32.Mitt. Mh.Chem. 107: 1115, 1976 |
|
76-015 R.Rosicky, P.Weinberger, and F.Mark. Relativistic Scattered Wave Theory by Means of the Elimination Theory. J.Phys.B: Atom.Molec.Phys. 9: 2971-2978, 1976 |
1975
|
75-001 B.M.Rode, M.Breuss, and P.Schuster. Ionic formation in Formic Acid. A Comparison of Nonempirical and Semiempirical Results for the Cation Solvent Complexes. Chem.Phys.Lett. 32: 34-37, 1975 |
|
75-002 P.Schuster, W.Jakubetz, and W.Marius. Molecular Models for the Solvation of Small Ions and Polar Molecules. Topics in Current Chemistry 60: 1-107, 1975 |
|
75-003 P.Schuster, W.Marius, A.Pullman, and H.Berthod. The Interaction of Alkali Metal Cations With Oxygen Containing Ligands. Theoret.Chim.Acta 40: 323-341, 1975 |
|
75-004 Yu.A.Kruglyak, G.V.Bugrij, P.Schuster, and A.Beyer. To the Analysis of the Interaction Between Lithium Ion and Nitrogen Molecule. The Institute of Theoretical Physics of the Ukrainian Academy of Science: Report No.ITP-75-127R, pp.1-35, Kiew 1975 |
|
75-005 N.Tyutyulkov, S.Stoyanov, M.Taseva, and P.Schuster. Quantum Chemical (SCF-CI) Investigations on Electronic Structures and Spectra of Photocoloured Open Chain Merocyanide Forms of Indoline Spiropyrans. J.Signal AM 3: 435-442, 1975 |
|
75-006 R.Ahlrichs, H.Lischka, V.Staemmler and W.Kutzelnigg. PNO-CI (Pair Natural Orbital Configuration Interaction) and CEPA-PNO (Coupled Electron Pair Approximation with Pair Natural Orbitals) Calculations of Molecular Systems I. Outline of the Method for Closed Shell States. J.Chem.Phys. 62: 1225-1234, 1975 |
|
75-007 R.Ahlrichs, F.Driessler, H.Lischka, V.Staemmler and W.Kutzelnigg. PNO-CI (Pair Natural Orbital Configuration Interaction) and CEPA-PNO (Coupled Electron Pair Approximation with Pair Natural Orbitals) Calculations of Molecular Systems II. The Molecules BeH2, BH, BH3, CH4, (CH3)-, NH3 (planar and pyramidal), H2O, O(H3)+, HF and the Ne atom. J.Chem.Phys. 62: 1235-1247, 1975 |
|
75-008 R.Ahlrichs, F.Keil, H.Lischka, and W.Kutzelnigg. PNO-CI (Pair Natural Orbital Configuration Interaction) and CEPA-PNO (Coupled Electron Pair Approximation with Pair Natural Orbitals) Calculations of Molecular Systems III. The Molecules MgH2, AlH, SiH4, PH3, H2S, HCl and the Ar Atom. J.Chem.Phys. 63: 455-463, 1975 |
|
75-009 R.Ahlrichs, H.Lischka, B.Zurawski, and W.Kutzelnigg. PNO-CI (Pair Natural Orbital Configuration Interaction) and CEPA-PNO (Coupled Electron Pair Approximation with Pair Natural Orbitals) Calculations of Molecular Systems IV. The Molecules N2, F2, C2H2, C2H4 and C2H6. J.Chem.Phys. 63: 4685-4694, 1975 |
|
75-010 J.N.L.Connor, W.Jakubetz, and J.Manz. Exact Quantum Transition Probabilities by the State Path Sum Method: Collinear F+H2 Reaction. Mol.Phys. 29: 347-355, 1975 |
|
75-011 J.N.L.Connor, and W.Jakubetz. Interference Effects in Large Angle Elastic Scattering of Chemically Reactive Systems. Chem.Phys.Lett. 36: 29-33, 1975 |
|
75-012 A.Karpfen, J.Ladik, G.Stollhoff, and P.Fulde. All-valence-electron band structures of infinite stacked poly (TCNQ)\hfil\break and poly (TTF) chains. Chem.Phys.Lett. 31: 291-295, 1975 |
|
75-013 J.Ladik, A.Karpfen, G.Stollhoff, and P.Fulde. Investigation of the electronic structure of the TCNQ-TTF system I. TCNQ and TTF monomers and dimers in the all-valence- electron approximation. Chem.Phys. 7: 267-277, 1975 |
|
75-014 A.Karpfen, J.Ladik, G.Stollhoff, and P.Fulde. Investigation of the electronic structure of the TCNQ-TTF system II. All valence electronic band structures of infinite TCNQ and TTF chains. Chem.Phys. 8: 215-222, 1975 |
|
75-015 R.Bednar, O.E.Polansky, and P.Wolschann. Die Lewissäureeigenschaften einiger Barbitursäurederivate. Zur Kenntnis organischer Lewissäuren 31.Mitt. Zeitschr.f Naturforsch. 30b: 582, 1975 |
|
75-016 T.Hoffmann-Ostenhof, and M.Hoffmann-Ostenhof. Variational bounds to the overlap. Chem.Phys.Lett. 31: 277-280, 1975 |
|
75-017 T.Hoffmann-Ostenhof, and M.Hoffmann-Ostenhof. Eine Ungleichung für die Funktionswerte einer samt ihrer Ableitung quadratintegrablen Funktion. Anz.österr.Akad.Wiss. 8: 91-95, 1975 |
1974
|
74-001 A.Karpfen, J.Ladik, P.Russegger, P.Schuster, and S.Suhai. Hydrogen Bonding in Long Chains of Hydrogen Fluoride and Long Chains and Large Clusters of Water Molecules (LCAO-MO-Calculations on Molecular Structure X). Theor.Chim.Acta 34: 115-127, 1974 |
|
74-002 H.Griengl, and P.Schuster. Electronic Structure and Conformational Equilibria of Phenyl-Propyl-Carbonium Ions. Tetrahedron 30: 117-126, 1974 |
|
74-003 P.Schuster, W.Jakubetz, G.Beier, W.Meyer, and B.M.Rode. Potential Curves for Proton Transfer Along Hydrogen Bonds. In: E.D.Bergmann, B.Pullman, eds. Chemical and Biochemical Reactivity. Academic Press, Jerusalem pp.257-282, 1974 |
|
74-004 A.Pullman, and P.Schuster. Model Studies on the Binding of Metal Cations to Macrocyclic Ligands I. The Interaction of LI+ with carbonyl groups. Chem.Phys.Lett. 24: 472-477, 1974 |
|
74-005 P.Schuster. Structure and Properties of the Water Molecule. In: W.A.P.Luck, ed. Structures of Water and Aqueous Solutions. Verlag Chemie, pp.115-139, Weinheim 1974 |
|
74-006 P.Schuster. Theory of Hydrogen Bonding in Water and Ion Hydration W.A.P.Luck, ed. Structures of Water and Aqueous Solutions. Verlag Chemie, pp.141-167, Weinheim 1974 |
|
74-007 H.Lischka. Ab Initio Calculations on Intermolecular Forces III. Effect of Electron Correlation on the Hydrogen Bond in the HF Dimer. J.Am.Chem.Soc. 96: 4761-4766, 1974 |
1973
|
73-001 P.Schuster. Neuere Ergebnisse aus der Theorie der Wasserstoffbrücken und Protonenübergänge. Z.f.Chemie 13: 41-55, 1973 |
|
73-002 P.Russegger, and P.Schuster. Ab Initio Calculations on the Interaction of Oxygen Containing Ligands with Alkali Cations - the System H2CO/Li+(LCAO-MO-Calculations on Molecular Structure IX). Chem.Phys.Lett. 19: 254-259, 1973 |
|
73-003 W.Meyer, W.Jakubetz, and P.Schuster. Correlation Effects on Energy Curves for Proton Transfer. The Cation [H5O2]+. Chem.Phys.Lett. 21: 97-102, 1973 |
|
73-004 H.Lischka. Ab Initio Calculations on Small Hydrides Including Electron Correlation IX. Equilibrium Geometries and Harmonic Force Constants of HF, OH-, H2F+ and H2O and Proton Affinities of F-, OH-, HF and H2O. Theor.Chim.Acta 31: 39-48, 1973 |
|
73-005 H.Lischka. Ab Initio Calculations on Intermolecular Forces. The Systems He...HF and He...H2O. Chem.Phys.Lett. 20: 448-453, 1973 |
|
73-006 H.Lischka. Ab Initio Calculation on Intermolecular Forces II. An Analysis of Potential Energy Curves for He...HF, He...H2O, H2...HF and H2...H2O at Large and Intermediate Distances. Chem.Phys. 2: 191-202, 1973 |
|
73-007 H.Lischka, and V.Dyczmons. The Molecular Structure of H3O+ by the Ab Initio SCF Method and with Inclusion of Correlation Energy. Chem.Phys.Lett. 23: 167-172, 1973 |
|
73-008 B.M.Rode, A.Engelbrecht, and W.Jakubetz. CNDO/2-Calculations on Halogenated Acetic Acids and their Dimeric Adducts. Chem.Phys.Lett. 18: 285-289, 1973 |
|
73-009 D.Köberl, and O.E.Polansky. Semiempirische LCAO-MO-Berechnungen von Alkylidenmeldrumsäuren und HMO-Berechnungen von Arylidenmeldrumsäuren und Aryliden-1,3-indandionen. Mh.Chem.104: 1421-1432, 1973 |
1972
|
72-001 P.Russegger, H.Lischka, and P.Schuster. Modellrechnungen zur Solvatation einatomiger Ionen (LCAO-MO-Untersuchungen von Molekülstrukturen VIII). Theor.Chim.Acta 24: 191-200, 1972 |
|
72-002 P.Schuster. Vom Makromolekül zur primitiven Zelle - die Entstehung biologischer Funktion. Chemie i.u.Zeit 6: 1-16, 1972 |
|
72-003 D.Köberl, and P.Schuster. Semiempirische LCAO-MO-SCF-Rechnungen zur Konformation und konformativen Beweglichkeit von 1,3-Dioxan-4,6-dionen. Mh.Chem. 103: 1483-1495, 1972 |
|
72-004 W.Solar, F.Mark, and O.E.Polansky. Orbitalexponenten von einfachen analytischen Wellenfunktionen der Atome bis zur Kernladungszahl 30. Mh.Chem. 103: 42-61, 1972 |
|
72-005 R.Claus, G.Borstel, E.Wiesendanger and L.Steffan. Directional Dispersion and Assignment of optical Phonons in LiNbO3. Z.f.Naturforsch. 27: 191-200, 1972 |
|
72-006 T.Hoffmann-Ostenhof, and F.Mark. On the choice of the zero-order operator in perturbation theory. Chem. Phys. Lett. 17: 303-305, 1972 |
1971
|
71-001 F.Nierlich, P.Schuster, and O.E.Polansky. Zur Kinetik der Reaktion von Isobutylidenmeldrumsäure und von 3-Methyl-2-Aethoxy\nl carbonylbutyliden-1-meldrumsäure mit Diazoessigester (Zur Kenntnis organischer Lewissäuren, 24.Mitt.) Mh.Chem. 102: 438-447, 1971 |
|
71-002 W.Jakubetz, and P.Schuster. Hydrogen Bonding and Charge Transfer in pi-Complexes of Electrophilic Aromatic Substitution (LCAO-MO-Calculations on Chemical Reaction Pathways I). Tetrahedron 27: 101-112, 1971 |
|
71-003 P.Margaretha, P.Schuster, and O.E.Polansky. Hydrolytic Cleavage of Carbon-Carbon Double Bonds in Organic Lewis Acids (Organic Lewis Acids, 16.Commun). Tetrahedron 27: 71-79, 1971 |
|
71-004 W.Jakubetz, and P.Schuster. Berechnung von Zwischenstufen und Übergangszustand der elektrophilen aromatischen Substitution. Angew.Chemie 83: 499-500, 1971 |
|
71-004a W.Jakubetz, and P.Schuster. Calculation of the Intermediates and Transition State in Electrophilic Aromatic Substitution. Angew.Chemie (Int.Ed.) 10: 497-498, 1971 |
|
71-005 W.Jakubetz, H.Lischka, P.Rosmus, and P.Schuster. On the Role of Configuration Interaction in Semiempirical Methods (CI-Calculations of Energy Surfaces I). Chem.Phys.Lett. 11: 38-41, 1971 |
|
71-006 P.Schuster, and H.W.Preuss. Ab Initio Calculations on the Hydration of Monoatomic Cations (LCAO-MO-Studies on Molecular Structure VII). Chem.Phys.Lett. 11 35-37 , 1971 |
|
71-007 P.Russegger, H.Lischka, and P.Schuster. Ab Initio Calculations of Molecules with Efficient GTO Basis Sets. Chem.Phys.Lett. 12392-395, 1971 |
|
71-008 H.Kisch, F.Mark, and O.E.Polansky. Mechanismus der Reaktion von polaren Olefinen mit Diazoalkanen zu stickstoffreien Verbindungen. Mh.Chem. 102: 448-458, 1971 |
|
71-009 G.Mark, H.Matthäus, F.Mark, J.Leitich, D.Henneberg, G.Schomburg, I.v.Wilucki, and O.E.Polansky. Zur Photodimerisierung von 3-Methyl-2-cyclopentenon. Mh.Chem. 102: 37-50, 1971 |
|
71-010 H.Sofer, and O.E.Polansky. Aromatizität: Zusammenhang zwischen Charakterordnung und NMR-Kopplungskonstanten. Mh.Chem. 102: 256-263, 1971 |
1970
|
70-001 P.Schuster, and H.Winkler. The Nucleophilic Attack of Thiols on Pyridoxal-5-phosphate. Tetrahedron 26: 2249-2256, 1970 |
|
70-002 H.Lischka, Th.Plesser, and P.Schuster. LCAO-MO-SCF-Calculations on the Hydration of Simple Ions (LCAO-MO-Studies on Molecular Structure V). Chem.Phys.Lett. 6: 263-266, 1970 |
|
70-003 M.L.Ahrens, G.Maass, P.Schuster, and H.Winkler. Kinetic Study on the Hydration Mechanism of Vitamin B6 and Related Compounds. J.Am.Chem.Soc. 92: 6134-6139, 1970 |
|
70-004 P.Schuster. LCAO-MO-SCF-Calculations on the Stability and Stereochemistry of Hydrogen Bonds(LCAO-MO-Studies on Molecular Structure VI). Theor.Chim.Acta 19: 212-224, 1970 |
|
70-005 P.Margaretha, and O.E.Polansky. (1:1)-Kondensationsprodukte von Aldehyden mit Dimedon. Mh.Chem. 101: 824-828, 1970 |
|
70-006 H.Sofer, O.E.Polansky and G.Derflinger. Anwendungen der Charakterordnungen auf Diels-Adler-Reaktionen bei substituierten Anthracenen. Mh.Chem. 101: 318-1320, 1970 |
|
70-007 F.J.Kunz, P.Margaretha, and O.E.Polansky. Stabile organische elektrisch-neutrale Lewis-Säuren. Chimia 24: 212-217, 1970 |