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Results: 1-20 |
Results: 20
ON THE CALCULATION OF LOCAL-FIELD FACTORS FOR MICROSCOPIC STATIC HYPERPOLARIZABILITIES OF MOLECULES IN SOLUTION WITH THE AID OF QUANTUM-MECHANICAL METHODS
Authors: CAMMI R MENNUCCI B TOMASI J
Citation: R. Cammi et al., ON THE CALCULATION OF LOCAL-FIELD FACTORS FOR MICROSCOPIC STATIC HYPERPOLARIZABILITIES OF MOLECULES IN SOLUTION WITH THE AID OF QUANTUM-MECHANICAL METHODS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(5), 1998, pp. 870-875
AN AB-INITIO TIME-DEPENDENT HARTREE-FOCK STUDY OF SOLVENT EFFECTS ON THE POLARIZABILITY AND 2ND HYPERPOLARIZABILITY OF POLYACETYLENE CHAINSWITHIN THE POLARIZABLE CONTINUUM MODEL
Authors: CHAMPAGNE B MENNUCCI B COSSI M CAMMI R TOMASI J
Citation: B. Champagne et al., AN AB-INITIO TIME-DEPENDENT HARTREE-FOCK STUDY OF SOLVENT EFFECTS ON THE POLARIZABILITY AND 2ND HYPERPOLARIZABILITY OF POLYACETYLENE CHAINSWITHIN THE POLARIZABLE CONTINUUM MODEL, Chemical physics, 238(2), 1998, pp. 153-163
SOLVENT AND VIBRATIONAL EFFECTS ON MOLECULAR ELECTRIC PROPERTIES - STATIC AND DYNAMIC POLARIZABILITY AND HYPERPOLARIZABILITIES OF UREA IN WATER
Authors: MENNUCCI B CAMMI R COSSI M TOMASI J
Citation: B. Mennucci et al., SOLVENT AND VIBRATIONAL EFFECTS ON MOLECULAR ELECTRIC PROPERTIES - STATIC AND DYNAMIC POLARIZABILITY AND HYPERPOLARIZABILITIES OF UREA IN WATER, Journal of molecular structure. Theochem, 426, 1998, pp. 191-198
THE HARTREE-FOCK CALCULATION OF THE MAGNETIC-PROPERTIES OF MOLECULAR SOLUTES
Authors: CAMMI R
Citation: R. Cammi, THE HARTREE-FOCK CALCULATION OF THE MAGNETIC-PROPERTIES OF MOLECULAR SOLUTES, The Journal of chemical physics, 109(8), 1998, pp. 3185-3196
EXCITED-STATES AND SOLVATOCHROMIC SHIFTS WITHIN A NONEQUILIBRIUM SOLVATION APPROACH - A NEW FORMULATION OF THE INTEGRAL-EQUATION FORMALISM METHOD AT THE SELF-CONSISTENT-FIELD, CONFIGURATION-INTERACTION, AND MULTICONFIGURATION SELF-CONSISTENT-FIELD LEVEL
Authors: MENNUCCI B CAMMI R TOMASI J
Citation: B. Mennucci et al., EXCITED-STATES AND SOLVATOCHROMIC SHIFTS WITHIN A NONEQUILIBRIUM SOLVATION APPROACH - A NEW FORMULATION OF THE INTEGRAL-EQUATION FORMALISM METHOD AT THE SELF-CONSISTENT-FIELD, CONFIGURATION-INTERACTION, AND MULTICONFIGURATION SELF-CONSISTENT-FIELD LEVEL, The Journal of chemical physics, 109(7), 1998, pp. 2798-2807
SOLVENT EFFECTS ON LINEAR AND NONLINEAR-OPTICAL PROPERTIES OF DONOR-ACCEPTOR POLYENES - INVESTIGATION OF ELECTRONIC AND VIBRATIONAL COMPONENTS IN TERMS OF STRUCTURE AND CHARGE-DISTRIBUTION CHANGES
Authors: CAMMI R MENNUCCI B TOMASI J
Citation: R. Cammi et al., SOLVENT EFFECTS ON LINEAR AND NONLINEAR-OPTICAL PROPERTIES OF DONOR-ACCEPTOR POLYENES - INVESTIGATION OF ELECTRONIC AND VIBRATIONAL COMPONENTS IN TERMS OF STRUCTURE AND CHARGE-DISTRIBUTION CHANGES, Journal of the American Chemical Society, 120(34), 1998, pp. 8834-8847
SOLVENT EFFECTS ON STATIC AND DYNAMIC POLARIZABILITY AND HYPERPOLARIZABILITIES OF ACETONITRILE
Authors: CAMMI R COSSI M MENNUCCI B TOMASI J
Citation: R. Cammi et al., SOLVENT EFFECTS ON STATIC AND DYNAMIC POLARIZABILITY AND HYPERPOLARIZABILITIES OF ACETONITRILE, Journal of molecular structure, 437, 1997, pp. 567-575
ANALYTICAL FIRST DERIVATIVES OF MOLECULAR-SURFACES WITH RESPECT TO NUCLEAR COORDINATES
Authors: COSSI M MENNUCCI B CAMMI R
Citation: M. Cossi et al., ANALYTICAL FIRST DERIVATIVES OF MOLECULAR-SURFACES WITH RESPECT TO NUCLEAR COORDINATES, Journal of computational chemistry, 17(1), 1996, pp. 57-73
ANALYTICAL HARTREE-FOCK CALCULATION OF THE DYNAMICAL POLARIZABILITY-ALPHA, POLARIZABILITY-BETA, AND POLARIZABILITY-GAMMA OF MOLECULES IN SOLUTION
Authors: CAMMI R COSSI M MENNUCCI B TOMASI J
Citation: R. Cammi et al., ANALYTICAL HARTREE-FOCK CALCULATION OF THE DYNAMICAL POLARIZABILITY-ALPHA, POLARIZABILITY-BETA, AND POLARIZABILITY-GAMMA OF MOLECULES IN SOLUTION, The Journal of chemical physics, 105(23), 1996, pp. 10556-10564
ANALYTICAL DERIVATIVES FOR MOLECULAR SOLUTES .3. HARTREE-FOCK STATIC POLARIZABILITY AND HYPERPOLARIZABILITIES IN THE POLARIZABLE CONTINUUM MODEL
Authors: CAMMI R COSSI M TOMASI J
Citation: R. Cammi et al., ANALYTICAL DERIVATIVES FOR MOLECULAR SOLUTES .3. HARTREE-FOCK STATIC POLARIZABILITY AND HYPERPOLARIZABILITIES IN THE POLARIZABLE CONTINUUM MODEL, The Journal of chemical physics, 104(12), 1996, pp. 4611-4620
ENERGY AND ENERGY DERIVATIVES FOR MOLECULAR SOLUTES - PERSPECTIVES OFAPPLICATION TO HYBRID QUANTUM AND MOLECULAR METHODS
Authors: CAMMI R COSSI M MENNUCCI B POMELLI CS TOMASI J
Citation: R. Cammi et al., ENERGY AND ENERGY DERIVATIVES FOR MOLECULAR SOLUTES - PERSPECTIVES OFAPPLICATION TO HYBRID QUANTUM AND MOLECULAR METHODS, International journal of quantum chemistry, 60(6), 1996, pp. 1165-1178
TIME-DEPENDENT VARIATIONAL PRINCIPLE FOR NONLINEAR HAMILTONIANS AND ITS APPLICATION TO MOLECULES IN THE LIQUID-PHASE
Authors: CAMMI R TOMASI J
Citation: R. Cammi et J. Tomasi, TIME-DEPENDENT VARIATIONAL PRINCIPLE FOR NONLINEAR HAMILTONIANS AND ITS APPLICATION TO MOLECULES IN THE LIQUID-PHASE, International journal of quantum chemistry, 60(1), 1996, pp. 297-306
AB-INITIO STUDY OF SOLVATED MOLECULES - A NEW IMPLEMENTATION OF THE POLARIZABLE CONTINUUM MODEL
Authors: COSSI M BARONE V CAMMI R TOMASI J
Citation: M. Cossi et al., AB-INITIO STUDY OF SOLVATED MOLECULES - A NEW IMPLEMENTATION OF THE POLARIZABLE CONTINUUM MODEL, Chemical physics letters, 255(4-6), 1996, pp. 327-335
REMARKS ON THE USE OF THE APPARENT SURFACE-CHARGES (ASC) METHODS IN SOLVATION PROBLEMS - ITERATIVE VERSUS MATRIX-INVERSION PROCEDURES AND THE RENORMALIZATION OF THE APPARENT CHARGES
Authors: CAMMI R TOMASI J
Citation: R. Cammi et J. Tomasi, REMARKS ON THE USE OF THE APPARENT SURFACE-CHARGES (ASC) METHODS IN SOLVATION PROBLEMS - ITERATIVE VERSUS MATRIX-INVERSION PROCEDURES AND THE RENORMALIZATION OF THE APPARENT CHARGES, Journal of computational chemistry, 16(12), 1995, pp. 1449-1458
ON THE EVALUATION OF THE SOLVENT POLARIZATION APPARENT CHARGES IN THEPOLARIZABLE CONTINUUM MODEL - A NEW FORMULATION
Authors: COITINO EL TOMASI J CAMMI R
Citation: El. Coitino et al., ON THE EVALUATION OF THE SOLVENT POLARIZATION APPARENT CHARGES IN THEPOLARIZABLE CONTINUUM MODEL - A NEW FORMULATION, Journal of computational chemistry, 16(1), 1995, pp. 20-30
NONEQUILIBRIUM SOLVATION THEORY FOR THE POLARIZABLE CONTINUUM MODEL -A NEW FORMULATION AT THE SCF LEVEL WITH APPLICATION TO THE CASE OF THE FREQUENCY-DEPENDENT LINEAR ELECTRIC-RESPONSE FUNCTION
Authors: CAMMI R TOMASI J
Citation: R. Cammi et J. Tomasi, NONEQUILIBRIUM SOLVATION THEORY FOR THE POLARIZABLE CONTINUUM MODEL -A NEW FORMULATION AT THE SCF LEVEL WITH APPLICATION TO THE CASE OF THE FREQUENCY-DEPENDENT LINEAR ELECTRIC-RESPONSE FUNCTION, International journal of quantum chemistry, 1995, pp. 465-474
ANALYTICAL EXPRESSIONS OF THE FREE-ENERGY DERIVATIVES FOR MOLECULES IN SOLUTION - APPLICATION TO THE GEOMETRY OPTIMIZATION
Authors: COSSI M TOMASI J CAMMI R
Citation: M. Cossi et al., ANALYTICAL EXPRESSIONS OF THE FREE-ENERGY DERIVATIVES FOR MOLECULES IN SOLUTION - APPLICATION TO THE GEOMETRY OPTIMIZATION, International journal of quantum chemistry, 1995, pp. 695-702
SYMMETRY - A COMPUTER-PROGRAM FOR THE ANALYSIS OF THE DISTORTIONS OF THE MX(6)(O-H) AND MX(4)(T-D) COMPLEXES IN CRYSTALLINE ENVIRONMENTS
Authors: CAVALLI E CAMMI R
Citation: E. Cavalli et R. Cammi, SYMMETRY - A COMPUTER-PROGRAM FOR THE ANALYSIS OF THE DISTORTIONS OF THE MX(6)(O-H) AND MX(4)(T-D) COMPLEXES IN CRYSTALLINE ENVIRONMENTS, Computers & chemistry, 18(4), 1994, pp. 405-411
ANALYTICAL DERIVATIVES FOR MOLECULAR SOLUTES .2. HARTREE-FOCK ENERGY FIRST-DERIVATIVE AND 2ND-DERIVATIVE WITH RESPECT TO NUCLEAR COORDINATES
Authors: CAMMI R TOMASI J
Citation: R. Cammi et J. Tomasi, ANALYTICAL DERIVATIVES FOR MOLECULAR SOLUTES .2. HARTREE-FOCK ENERGY FIRST-DERIVATIVE AND 2ND-DERIVATIVE WITH RESPECT TO NUCLEAR COORDINATES, The Journal of chemical physics, 101(5), 1994, pp. 3888-3897
ANALYTICAL DERIVATIVES FOR MOLECULAR SOLUTES .1. HARTREE-FOCK ENERGY FIRST DERIVATIVES WITH RESPECT TO EXTERNAL PARAMETERS IN THE POLARIZABLE CONTINUUM MODEL
Authors: CAMMI R TOMASI J
Citation: R. Cammi et J. Tomasi, ANALYTICAL DERIVATIVES FOR MOLECULAR SOLUTES .1. HARTREE-FOCK ENERGY FIRST DERIVATIVES WITH RESPECT TO EXTERNAL PARAMETERS IN THE POLARIZABLE CONTINUUM MODEL, The Journal of chemical physics, 100(10), 1994, pp. 7495-7502
Risultati: 1-20 |