Role of Cancellation of Errors in Ab Initio Calculations: Structure and Energetics of the OH- (H2O) System and Electric Dipole Properties of the Subsystems
Weck, Gaétan, Milet, Anne, Moszynski, Robert, Kochanski, Elise
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.12.2002)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.12.2002)
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Journal Article
Role of Cancellation of Errors in Ab Initio Calculations: Structure and Energetics of the OH- (H2O) System and Electric Dipole Properties of the Subsystems
Weck, Gaétan, Milet, Anne, Moszynski, Robert, Kochanski, Elise
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.05.2003)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.05.2003)
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Journal Article
Interaction of Dichloromethane with Palladium Complexes: A Comparative Symmetry-Adapted Perturbation Theory, Supermolecule, and Self-Consistent Reaction Field Study
Visentin, Thierry, Kochanski, Elise, Moszynski, Robert, Dedieu, Alain
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.03.2001)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.03.2001)
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Journal Article
Interaction of Dichloromethane with the Coordination Sphere of Palladium Complexes: Toward a First Solvation Shell Model
Visentin, Thierry, Kochanski, Elise, Moszynski, Robert, Dedieu, Alain
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.03.2001)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.03.2001)
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Journal Article
Ab initio SCF study of the ethylene + chlorine reaction
Jaszunski, Michal, Kochanski, Elise
Published in Journal of the American Chemical Society (01.06.1977)
Published in Journal of the American Chemical Society (01.06.1977)
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Journal Article
Fast approximation of the first-order intermolecular interaction energy: ab initio calculations using biorthogonal orbitals
Visentin, Thierry, Cézard, Christine, Weck, Gaétan, Kochanski, Elise, Padel, Lilyane
Published in Journal of molecular structure. Theochem (23.07.2001)
Published in Journal of molecular structure. Theochem (23.07.2001)
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Alternative algorithms for optimizing an ellipsoidal cavity in self-consistent reaction field calculations. Example of an organometallic complex
Visentin, Thierry, Dedieu, Alain, Kochanski, Elise, Padel, Lilyane
Published in Journal of molecular structure. Theochem (08.02.1999)
Published in Journal of molecular structure. Theochem (08.02.1999)
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Journal Article