[ab 2010] [2000-2009] [1990-1999] [vor 1990]

Veröffentlichungen 1990 - 1999

A. Heßelmann und G. Jansen
Molecular properties from coupled-cluster Brueckner orbitals
Chem. Phys. Lett. 315 (1999) 248 – 256
DOI: 10.1016/S0009-2614(99)01251-8

J.-C. Soetens, G. Jansen und C. Millot
Molecular Dynamics Simulation of liquid CCl₄ with a new polarizable potential model
Molec. Phys. 96 (1999) 1003 – 1012
DOI: 10.1080/00268979909483042

G. Jansen, M. Schubart, B. Findeis, L.H. Gade, I.J. Scowen und M. McPartlin
Unsupported Ti-Co and Zr-Co bonds in heterobimetallic complexes: A theoretical description of metal-metal bond polarity
J. Am. Chem. Soc. 120 (1998) 7239 – 7251
DOI: 10.1021/ja974160v

W. Klopper, W. Thiel, H.-J. Werner und G. Jansen
Trendbericht theoretische Chemie: Nichtlineare optische Eigenschaften
Nachr. Chem. Tech. Lab., 46 (1998) 196 – 203
DOI: 10.1002/nadc.19980460213

J.-C. Soetens, C. Millot, C. Chipot, G. Jansen, J.G. Ángyán und B. Maigret
Effect of polarizability on the potential of mean force of two cations. The guanidium-guanidium ion pair in water
J. Phys. Chem. B 101 (1997) 10910 – 10917
DOI: 10.1021/jp972113j

C. Hättig, G. Jansen, B.A. Heß und J.G. Ángyán
Intermolecular interaction energies by topologically partitioned electric properties. II: Dispersion energies in one-centre and multi-centre multipole expansions
Molec. Phys. 91 (1997) 145 – 160
DOI: 10.1080/002689797171841

G. Jansen
The rovibrational spectrum of the ArCO complex calculated from a semiempirically extrapolated coupled pair functional potential energy surface
J. Chem. Phys. 105 (1996) 89 – 103
DOI: 10.1063/1.471884

A. Stone, C. Hättig, G. Jansen und J.G. Ángyán
Transferability of topologically partitioned polarizabilities: the case of n-alkanes
Molec. Phys. 89 (1996) 595 – 605
DOI: 10.1080/002689796173930

G. Jansen, C. Hättig, B.A. Heß und J.G. Ángyán
Intermolecular interaction energies by topologically partitioned electric properties. 1. Electrostatic and induction energies in one-centre and multi-centre multipole expansions
Molec. Phys. 88 (1996) 69 – 92
DOI: 10.1080/00268979650026604

C. Hättig, G. Jansen, B.A. Heß und J.G. Ángyán
Topologically partitioned dynamic polarizabilities using the theory of Atoms in Molecules
Can. J. Chem. 74 (1996) 976 – 987
DOI: 10.1139/v96-108

G. Jansen, F. Colonna und J.G. Ángyán
Mixed quantum-classical calculations on the water molecule in liquid phase: Influence of a polarizable environment on electronic properties
Int. J. Quantum Chem. 58 (1996) 251 – 265
DOI: 10.1002/(SICI)1097-461X(1996)58:3<251::AID-QUA3>3.0.CO;2-X

G. Jansen, J.G. Ángyán und F. Colonna
Solvent: A computer program for generalized self-consistent reaction field calculations
In E.C.C.C.1, Computational Chemistry, AIP Conference Proceedings 330,
herausgegeben von F. Bernardi und J.-L. Rivail, AIP Press, Woodbury, 1995; S. 44 – 51
DOI: 10.1063/1.47844

G. Jansen
Coupled-pair functional calculations on the Ar-CO and Ar₂ van der Waals complexes
Chem. Phys. Lett. 223 (1994) 377 – 382
DOI: 10.1016/0009-2614(94)00457-9

J.G. Ángyán, G. Jansen, M. Loos, C. Hättig und B.A. Heß
Distributed polarizabilities using the topological theory of atoms in molecules
Chem. Phys. Lett. 219 (1994) 267 – 273
DOI: 10.1016/0009-2614(94)87056-X

F. Colonna, L.-H. Jolly, R.A. Poirier, J.G. Ángyán und G. Jansen
OSIPE - A tool for scientific programming in Fortran
Comp. Phys. Comm. 81 (1994) 293 – 317
DOI: 10.1016/0010-4655(94)90079-5

G. Jansen, B.A. Heß und P.E.S. Wormer
Theoretical investigation of the rovibrational fine-structure spectrum of Ar-NH in its electronic ground state
Chem. Phys. Lett. 214 (1993) 103 – 108
DOI: 10.1016/0009-2614(93)85462-W

G. Jansen, B.A. Heß, C.M. Marian und J.G. Ángyán
Ab initio determination of electronic energy splitting and transition rates for NH in Ar matrices
J. Phys. Chem. 97 (1993) 10011 – 10020
DOI: 10.1021/j100141a020

C. Blindauer, M. Winter, O. Sild, G. Jansen, B.A. Heß und U. Schurath
Rotational-electronic splitting of matrix-isolated NH/ND a1Δ in Ar cages of Oh and D3h symmetry – Spectroscopic analysis and theoretical interpretation
J. Phys. Chem. 97 (1993) 10002 – 10010
DOI: 10.1021/j100141a019

A. Pizlo, G. Jansen, B.A. Heß und W. von Niessen
Ionization potential and electron affinity of the Au atom and the AuH molecule by all-electron relativistic configuration interaction and propagator techniques
J. Chem. Phys. 98 (1993) 3945 – 3951
DOI: 10.1063/1.464021

G. Jansen und B.A. Heß
Ab initio interaction potentials between an Ar atom and the NH radical in the states X³Σ^-, a¹Δ and b¹Σ⁺
Chem. Phys. Lett. 192 (1992) 21 – 28
DOI: 10.1016/0009-2614(92)85421-6

R. Samzow, B.A. Heß und G. Jansen
Comment on: Relativistic linear combination of Gaussian-type orbitals density functional method based on a two-component formalism with external field projectors
J. Chem. Phys. 96 (1992) 6320 – 6321
DOI: 10.1063/1.462625

R. Samzow, B.A. Heß und G. Jansen
The two-electron terms of the no-pair Hamiltonian
J. Chem. Phys. 96 (1992) 1227 – 1231
DOI: 10.1063/1.462210

J.G. Ángyán und G. Jansen
Are direct reaction field methods appropriate for describing dispersion interactions?
Chem. Phys. Lett. 175 (1990) 313 – 318
DOI: 10.1016/0009-2614(90)80116-U