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Results: 1-25 | 26-50 | 51-64
Results: 1-25/64
VARIATION OF SURFACE PARTITION IN GEPOL - EFFECTS ON SOLVATION FREE-ENERGY AND FREE-ENERGY PROFILES
Authors: POMELLI CS TOMASI J
Citation: Cs. Pomelli et J. Tomasi, VARIATION OF SURFACE PARTITION IN GEPOL - EFFECTS ON SOLVATION FREE-ENERGY AND FREE-ENERGY PROFILES, Theoretical chemistry accounts, 99(1), 1998, pp. 34-43
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
DEGENERATE LITHIUM-HYDROGEN EXCHANGE-REACTIONS - AN ALTERNATIVE MECHANISM FOR METALATION OF CH4 IN GAS-PHASE AND TETRAHYDROFURAN SOLUTION
Authors: COITINO EL CIUFFARIN E FLORIS FM TOMASI J
Citation: El. Coitino et al., DEGENERATE LITHIUM-HYDROGEN EXCHANGE-REACTIONS - AN ALTERNATIVE MECHANISM FOR METALATION OF CH4 IN GAS-PHASE AND TETRAHYDROFURAN SOLUTION, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(43), 1998, pp. 8369-8376
PREDICTION OF THE PK(A) OF CARBOXYLIC-ACIDS USING THE AB-INITIO CONTINUUM-SOLVATION MODEL PCM-UAHF
Authors: SCHUURMANN G COSSI M BARONE V TOMASI J
Citation: G. Schuurmann et al., PREDICTION OF THE PK(A) OF CARBOXYLIC-ACIDS USING THE AB-INITIO CONTINUUM-SOLVATION MODEL PCM-UAHF, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(33), 1998, pp. 6706-6712
MOLECULAR-INTERACTIONS AND INCLUSION PHENOMENA IN SUBSTITUTED BETA-CYCLODEXTRINS - SIMPLE INCLUSION PROBES - H2O, C, CH4, C6H6, NH4-(, HCOO)
Authors: MIERTUS S FRECER V CHIELLINI E CHIELLINI F SOLARO R TOMASI J
Citation: S. Miertus et al., MOLECULAR-INTERACTIONS AND INCLUSION PHENOMENA IN SUBSTITUTED BETA-CYCLODEXTRINS - SIMPLE INCLUSION PROBES - H2O, C, CH4, C6H6, NH4-(, HCOO), Journal of inclusion phenomena and molecular recognition in chemistry, 32(1), 1998, pp. 23-46
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
THEORETICAL-STUDY ON THE THERMODYNAMICS OF THE ELIMINATION OF FORMIC-ACID IN THE LAST STEP OF THE HYDROGENATION OF CO2 CATALYZED BY RHODIUMCOMPLEXES IN THE GAS-PHASE AND SUPERCRITICAL CO2
Authors: POMELLI CS TOMASI J SOLA M
Citation: Cs. Pomelli et al., THEORETICAL-STUDY ON THE THERMODYNAMICS OF THE ELIMINATION OF FORMIC-ACID IN THE LAST STEP OF THE HYDROGENATION OF CO2 CATALYZED BY RHODIUMCOMPLEXES IN THE GAS-PHASE AND SUPERCRITICAL CO2, Organometallics, 17(15), 1998, pp. 3164-3168
CORRECTION OF CAVITY-INDUCED ERRORS IN POLARIZATION CHARGES OF CONTINUUM SOLVATION MODELS
Authors: COSSI M MENNUCCI B PITARCH J TOMASI J
Citation: M. Cossi et al., CORRECTION OF CAVITY-INDUCED ERRORS IN POLARIZATION CHARGES OF CONTINUUM SOLVATION MODELS, Journal of computational chemistry, 19(8), 1998, pp. 833-846
GEOMETRY OPTIMIZATION OF MOLECULAR-STRUCTURES IN SOLUTION BY THE POLARIZABLE CONTINUUM MODEL
Authors: BARONE V COSSI M TOMASI J
Citation: V. Barone et al., GEOMETRY OPTIMIZATION OF MOLECULAR-STRUCTURES IN SOLUTION BY THE POLARIZABLE CONTINUUM MODEL, Journal of computational chemistry, 19(4), 1998, pp. 404-417
DEFPOL - NEW PROCEDURE TO BUILD MOLECULAR-SURFACES AND ITS USE IN CONTINUUM SOLVATION METHODS
Authors: POMELLI CS TOMASI J
Citation: Cs. Pomelli et J. Tomasi, DEFPOL - NEW PROCEDURE TO BUILD MOLECULAR-SURFACES AND ITS USE IN CONTINUUM SOLVATION METHODS, Journal of computational chemistry, 19(15), 1998, pp. 1758-1776
SOLVATION ENERGY WITH THE AB-INITIO PCM-QINT METHOD - TAUTOMERIC EQUILIBRIA
Authors: POMELLI CS TOMASI J
Citation: Cs. Pomelli et J. Tomasi, SOLVATION ENERGY WITH THE AB-INITIO PCM-QINT METHOD - TAUTOMERIC EQUILIBRIA, Journal of molecular structure. Theochem, 433, 1998, pp. 151-160
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
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
ANALYTICAL DERIVATIVES FOR GEOMETRY OPTIMIZATION IN SOLVATION CONTINUUM MODELS - II - NUMERICAL APPLICATIONS
Authors: CANCES E MENNUCCI B TOMASI J
Citation: E. Cances et al., ANALYTICAL DERIVATIVES FOR GEOMETRY OPTIMIZATION IN SOLVATION CONTINUUM MODELS - II - NUMERICAL APPLICATIONS, The Journal of chemical physics, 109(1), 1998, pp. 260-266
ON THE EFFECT OF PAULI REPULSION AND DISPERSION ON STATIC MOLECULAR POLARIZABILITIES AND HYPERPOLARIZABILITIES IN SOLUTION
Authors: MENNUCCI B AMOVILLI C TOMASI J
Citation: B. Mennucci et al., ON THE EFFECT OF PAULI REPULSION AND DISPERSION ON STATIC MOLECULAR POLARIZABILITIES AND HYPERPOLARIZABILITIES IN SOLUTION, Chemical physics letters, 286(3-4), 1998, pp. 221-225
AB-INITIO STUDY OF IONIC-SOLUTIONS BY A POLARIZABLE CONTINUUM DIELECTRIC MODEL
Authors: COSSI M BARONE V MENNUCCI B TOMASI J
Citation: M. Cossi et al., AB-INITIO STUDY OF IONIC-SOLUTIONS BY A POLARIZABLE CONTINUUM DIELECTRIC MODEL, Chemical physics letters, 286(3-4), 1998, pp. 253-260
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
EVALUATION OF SOLVENT EFFECTS IN ISOTROPIC AND ANISOTROPIC DIELECTRICS AND IN IONIC-SOLUTIONS WITH A UNIFIED INTEGRAL-EQUATION METHOD - THEORETICAL BASES, COMPUTATIONAL IMPLEMENTATION, AND NUMERICAL APPLICATIONS
Authors: MENNUCCI B CANCES E TOMASI J
Citation: B. Mennucci et al., EVALUATION OF SOLVENT EFFECTS IN ISOTROPIC AND ANISOTROPIC DIELECTRICS AND IN IONIC-SOLUTIONS WITH A UNIFIED INTEGRAL-EQUATION METHOD - THEORETICAL BASES, COMPUTATIONAL IMPLEMENTATION, AND NUMERICAL APPLICATIONS, JOURNAL OF PHYSICAL CHEMISTRY B, 101(49), 1997, pp. 10506-10517
A NEW FORMULATION OF THE PCM SOLVATION METHOD - PCM-QINTN
Authors: POMELLI CS TOMASI J
Citation: Cs. Pomelli et J. Tomasi, A NEW FORMULATION OF THE PCM SOLVATION METHOD - PCM-QINTN, Theoretical chemistry accounts, 96(1), 1997, pp. 39-43
AB-INITIO STUDY OF THE S(N)2 REACTION CH3CL--]CL-+CH3CL IN SUPERCRITICAL WATER WITH THE POLARIZABLE CONTINUUM MODEL(CL)
Authors: POMELLI CS TOMASI J
Citation: Cs. Pomelli et J. Tomasi, AB-INITIO STUDY OF THE S(N)2 REACTION CH3CL--]CL-+CH3CL IN SUPERCRITICAL WATER WITH THE POLARIZABLE CONTINUUM MODEL(CL), The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(19), 1997, pp. 3561-3568
A 10 MHZ BEAM COUNTER AND A MULTIPLICITY DETECTOR FOR THE E864 SPECTROMETER
Authors: HARIDAS P PLESS IA VANBUREN G TOMASI J RABIN MSZ BARISH K MAJKA RD
Citation: P. Haridas et al., A 10 MHZ BEAM COUNTER AND A MULTIPLICITY DETECTOR FOR THE E864 SPECTROMETER, Nuclear instruments & methods in physics research. Section A, Accelerators, spectrometers, detectors and associated equipment, 385(3), 1997, pp. 412-418
MODELING OF THE 3-D STRUCTURE OF IFN-ALPHA-K AND CHARACTERIZATION OF ITS SURFACE MOLECULAR-PROPERTIES
Authors: MIERTUS S TOMASI J MAZZANTI G CHIELLINI EE SOLARO R CHIELLINI E
Citation: S. Miertus et al., MODELING OF THE 3-D STRUCTURE OF IFN-ALPHA-K AND CHARACTERIZATION OF ITS SURFACE MOLECULAR-PROPERTIES, International journal of biological macromolecules, 20(2), 1997, pp. 85-95
LIBERALISM, SANCTITY, AND THE PROHIBITION OF ABORTION
Authors: TOMASI J
Citation: J. Tomasi, LIBERALISM, SANCTITY, AND THE PROHIBITION OF ABORTION, The Journal of philosophy, 94(10), 1997, pp. 491-513
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
A NEW INTEGRAL-EQUATION FORMALISM FOR THE POLARIZABLE CONTINUUM MODEL- THEORETICAL BACKGROUND AND APPLICATIONS TO ISOTROPIC AND ANISOTROPIC DIELECTRICS
Authors: CANCES E MENNUCCI B TOMASI J
Citation: E. Cances et al., A NEW INTEGRAL-EQUATION FORMALISM FOR THE POLARIZABLE CONTINUUM MODEL- THEORETICAL BACKGROUND AND APPLICATIONS TO ISOTROPIC AND ANISOTROPIC DIELECTRICS, The Journal of chemical physics, 107(8), 1997, pp. 3032-3041
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