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Results: 1-22 |
Results: 22
VIBRATIONAL FREQUENCIES OF H2O AND CO2 FROM CAR-PARRINELLO MOLECULAR-DYNAMICS
Authors: WATHELET V CHAMPAGNE B MOSLEY DH PERPETE EA ANDRE JM
Citation: V. Wathelet et al., VIBRATIONAL FREQUENCIES OF H2O AND CO2 FROM CAR-PARRINELLO MOLECULAR-DYNAMICS, Journal of molecular structure. Theochem, 425(1-2), 1998, pp. 95-100
PERSPECTIVES FOR JAVA-BASED COMPUTATIONAL QUANTUM-CHEMISTRY
Authors: MOSLEY DH
Citation: Dh. Mosley, PERSPECTIVES FOR JAVA-BASED COMPUTATIONAL QUANTUM-CHEMISTRY, International journal of quantum chemistry, 70(1), 1998, pp. 159-165
CLUSTER-SIZE EFFECTS IN MODELS OF THE ACTIVE-SITE FOR STEREOSPECIFIC HETEROGENEOUS ZIEGLER-NATTA POLYMERIZATION
Authors: MOSLEY DH DENIL C CHAMPAGNE B ANDRE JM
Citation: Dh. Mosley et al., CLUSTER-SIZE EFFECTS IN MODELS OF THE ACTIVE-SITE FOR STEREOSPECIFIC HETEROGENEOUS ZIEGLER-NATTA POLYMERIZATION, Journal of molecular catalysis. A, Chemical, 119(1-3), 1997, pp. 235-244
USE OF JAVASCRIPT IN SIMPLE QUANTUM-CHEMICAL APPLICATIONS
Authors: MOSLEY DH ANDRE JM
Citation: Dh. Mosley et Jm. Andre, USE OF JAVASCRIPT IN SIMPLE QUANTUM-CHEMICAL APPLICATIONS, Journal of molecular structure. Theochem, 419, 1997, pp. 57-62
VIBRATIONAL FREQUENCIES OF DIATOMIC-MOLECULES FROM CAR AND PARRINELLOMOLECULAR-DYNAMICS
Authors: WATHELET V CHAMPAGNE B MOSLEY DH ANDRE JM MASSIDDA S
Citation: V. Wathelet et al., VIBRATIONAL FREQUENCIES OF DIATOMIC-MOLECULES FROM CAR AND PARRINELLOMOLECULAR-DYNAMICS, Chemical physics letters, 275(5-6), 1997, pp. 506-512
AB-INITIO INVESTIGATION OF THE ELECTRONIC-PROPERTIES OF PLANAR AND TWISTED POLYPARAPHENYLENES
Authors: CHAMPAGNE B MOSLEY DH FRIPIAT JG ANDRE JM
Citation: B. Champagne et al., AB-INITIO INVESTIGATION OF THE ELECTRONIC-PROPERTIES OF PLANAR AND TWISTED POLYPARAPHENYLENES, Physical review. B, Condensed matter, 54(4), 1996, pp. 2381-2389
ELECTRON CORRELATION-EFFECTS ON THE STATIC LONGITUDINAL 2ND HYPERPOLARIZABILITY OF POLYMERIC CHAINS - MOLLER-PLESSET PERTURBATION-THEORY INVESTIGATION OF HYDROGEN MODEL CHAINS
Authors: CHAMPAGNE B MOSLEY DH
Citation: B. Champagne et Dh. Mosley, ELECTRON CORRELATION-EFFECTS ON THE STATIC LONGITUDINAL 2ND HYPERPOLARIZABILITY OF POLYMERIC CHAINS - MOLLER-PLESSET PERTURBATION-THEORY INVESTIGATION OF HYDROGEN MODEL CHAINS, The Journal of chemical physics, 105(9), 1996, pp. 3592-3603
SIZE CONSISTENCY AND SIZE EXTENSIVITY OF LINEAR-RESPONSE PROPERTIES USING THE PERTURBED ELECTRON PROPAGATOR - COMMENT
Authors: CHAMPAGNE B MOSLEY DH FRIPIAT JG ANDRE JM OHM Y
Citation: B. Champagne et al., SIZE CONSISTENCY AND SIZE EXTENSIVITY OF LINEAR-RESPONSE PROPERTIES USING THE PERTURBED ELECTRON PROPAGATOR - COMMENT, The Journal of chemical physics, 104(3), 1996, pp. 1166-1167
RHF AB-INITIO ELECTRONIC AND MOLECULAR-STRUCTURES OF A (-BE-2-)(INFINITY) CHAIN
Authors: FLAMANT I MOSLEY DH DELHALLE J ANDRE JM FRIPIAT JG
Citation: I. Flamant et al., RHF AB-INITIO ELECTRONIC AND MOLECULAR-STRUCTURES OF A (-BE-2-)(INFINITY) CHAIN, International journal of quantum chemistry, 57(5), 1996, pp. 871-879
ELECTRON-CORRELATION EFFECTS ON THE STATIC LONGITUDINAL POLARIZABILITY OF POLYMERIC CHAINS .2. BOND-LENGTH-ALTERNATION EFFECTS
Authors: CHAMPAGNE B MOSLEY DH VRACKO M ANDRE JM
Citation: B. Champagne et al., ELECTRON-CORRELATION EFFECTS ON THE STATIC LONGITUDINAL POLARIZABILITY OF POLYMERIC CHAINS .2. BOND-LENGTH-ALTERNATION EFFECTS, Physical review. A, 52(2), 1995, pp. 1039-1053
ELECTRON-CORRELATION EFFECTS ON THE STATIC LONGITUDINAL POLARIZABILITY OF POLYMERIC CHAINS
Authors: CHAMPAGNE B MOSLEY DH VRACKO M ANDRE JM
Citation: B. Champagne et al., ELECTRON-CORRELATION EFFECTS ON THE STATIC LONGITUDINAL POLARIZABILITY OF POLYMERIC CHAINS, Physical review. A, 52(1), 1995, pp. 178-188
MANY-BODY GREENS-FUNCTION STUDY OF THE VALENCE-BAND FORMATION OF POLYOXYMETHYLENE
Authors: DELEUZE M DELHALLE J MOSLEY DH ANDRE JM
Citation: M. Deleuze et al., MANY-BODY GREENS-FUNCTION STUDY OF THE VALENCE-BAND FORMATION OF POLYOXYMETHYLENE, Physica scripta. T, 51(1), 1995, pp. 111-125
STUDY OF EXCITED-STATES OF POLYETHYLENE IN THE HARTREE-FOCK, TAMM-DANCOFF, AND RANDOM-PHASE APPROXIMATIONS
Authors: VRACKO M CHAMPAGNE B MOSLEY DH ANDRE JM
Citation: M. Vracko et al., STUDY OF EXCITED-STATES OF POLYETHYLENE IN THE HARTREE-FOCK, TAMM-DANCOFF, AND RANDOM-PHASE APPROXIMATIONS, The Journal of chemical physics, 102(17), 1995, pp. 6831-6836
DENSITY-FUNCTIONAL STUDY OF THE STATIC LONGITUDINAL POLARIZABILITY OFMODEL POLYMERIC CHAINS
Authors: MOSLEY DH CHAMPAGNE B ANDRE JM
Citation: Dh. Mosley et al., DENSITY-FUNCTIONAL STUDY OF THE STATIC LONGITUDINAL POLARIZABILITY OFMODEL POLYMERIC CHAINS, International journal of quantum chemistry, 1995, pp. 117-130
ON THE CONVERGENCE OF THE EXCHANGE-LIKE SUMS IN THE RANDOM-PHASE-APPROXIMATION APPLIED TO STEREOREGULAR POLYMERS
Authors: CHAMPAGNE B FRIPIAT JG MOSLEY DH ANDRE JM
Citation: B. Champagne et al., ON THE CONVERGENCE OF THE EXCHANGE-LIKE SUMS IN THE RANDOM-PHASE-APPROXIMATION APPLIED TO STEREOREGULAR POLYMERS, International journal of quantum chemistry, 1995, pp. 429-435
THEORETICAL AB-INITIO INVESTIGATION OF THE DIPOLE POLARIZABILITIES OFOLIGOTHIOPHENES AND POLYTHIOPHENE
Authors: CHAMPAGNE B MOSLEY DH ANDRE JM
Citation: B. Champagne et al., THEORETICAL AB-INITIO INVESTIGATION OF THE DIPOLE POLARIZABILITIES OFOLIGOTHIOPHENES AND POLYTHIOPHENE, The Journal of chemical physics, 100(3), 1994, pp. 2034-2043
AB-INITIO INVESTIGATION OF THE STATIC POLARIZABILITY OF PLANAR AND TWISTED INFINITE POLYTHIOPHENE CHAINS
Authors: MOSLEY DH FRIPIAT JG CHAMPAGNE B ANDRE JM
Citation: Dh. Mosley et al., AB-INITIO INVESTIGATION OF THE STATIC POLARIZABILITY OF PLANAR AND TWISTED INFINITE POLYTHIOPHENE CHAINS, International journal of quantum chemistry, 1994, pp. 451-467
DEPENDENCE OF THE ELECTRONIC-STRUCTURE ON THE CHAIN GEOMETRY IN STEREOREGULAR POLYPROPYLENE - AN EXPLORATORY THEORETICAL-STUDY
Authors: FLAMANT I MOSLEY DH DELEUZE M ANDRE JM DELHALLE J
Citation: I. Flamant et al., DEPENDENCE OF THE ELECTRONIC-STRUCTURE ON THE CHAIN GEOMETRY IN STEREOREGULAR POLYPROPYLENE - AN EXPLORATORY THEORETICAL-STUDY, International journal of quantum chemistry, 1994, pp. 469-480
CONFORMATIONAL-ANALYSES OF THE POLYMORPHISM OF TRIGLYCERIDES
Authors: CULOT C DURANT F MOSLEY DH ANDRE JM VERCAUTEREN DP
Citation: C. Culot et al., CONFORMATIONAL-ANALYSES OF THE POLYMORPHISM OF TRIGLYCERIDES, International journal of quantum chemistry, 1994, pp. 57-77
AB-INITIO COUPLED AND UNCOUPLED HARTREE-FOCK CALCULATIONS OF THE POLARIZABILITIES OF FINITE AND INFINITE POLYACETYLENE CHAINS
Authors: CHAMPAGNE B MOSLEY DH ANDRE JM
Citation: B. Champagne et al., AB-INITIO COUPLED AND UNCOUPLED HARTREE-FOCK CALCULATIONS OF THE POLARIZABILITIES OF FINITE AND INFINITE POLYACETYLENE CHAINS, International journal of quantum chemistry, 1993, pp. 667-685
EFFICIENT COMPUTATION OF ELECTRON-REPULSION INTEGRALS IN AB-INITIO STUDIES OF POLYMERIC SYSTEMS
Authors: MOSLEY DH FRIPIAT JG CHAMPAGNE B ANDRE JM
Citation: Dh. Mosley et al., EFFICIENT COMPUTATION OF ELECTRON-REPULSION INTEGRALS IN AB-INITIO STUDIES OF POLYMERIC SYSTEMS, International journal of quantum chemistry, 1993, pp. 793-806
THE CONVERGENCE OF THE DIRECT LATTICE SUMS IN THE RANDOM-PHASE-APPROXIMATION METHOD APPLIED TO PERIODIC INFINITE SYSTEMS
Authors: CHAMPAGNE B MOSLEY DH ANDRE JM
Citation: B. Champagne et al., THE CONVERGENCE OF THE DIRECT LATTICE SUMS IN THE RANDOM-PHASE-APPROXIMATION METHOD APPLIED TO PERIODIC INFINITE SYSTEMS, Chemical physics letters, 210(1-3), 1993, pp. 232-242
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