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Results: 1-25/29
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
Authors:
BARONE V
COSSI M
Citation: V. Barone et M. Cossi, QUANTUM CALCULATION OF MOLECULAR-ENERGIES AND ENERGY GRADIENTS IN SOLUTION BY A CONDUCTOR SOLVENT MODEL, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(11), 1998, pp. 1995-2001
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
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
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
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
Authors:
COSSI M
BARONE V
Citation: M. Cossi et V. Barone, ANALYTICAL 2ND DERIVATIVES OF THE FREE-ENERGY IN SOLUTION BY POLARIZABLE CONTINUUM MODELS, The Journal of chemical physics, 109(15), 1998, pp. 6246-6254
Authors:
COSSI M
ADAMO C
BARONE V
Citation: M. Cossi et al., SOLVENT EFFECTS ON AN S(N)2 REACTION PROFILE, Chemical physics letters, 297(1-2), 1998, pp. 1-7
Authors:
REGA N
COSSI M
BARONE V
Citation: N. Rega et al., TOWARDS LINEAR SCALING IN CONTINUUM SOLVENT MODELS - A NEW ITERATIVE PROCEDURE FOR ENERGIES AND GEOMETRY OPTIMIZATIONS, Chemical physics letters, 293(3-4), 1998, pp. 221-229
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
Authors:
BARONE V
BENCINI A
COSSI M
DIMATTEO A
MATTESINI M
TOTTI F
Citation: V. Barone et al., ASSESSMENT OF A COMBINED QM MM APPROACH FOR THE STUDY OF LARGE NITROXIDE SYSTEMS IN-VACUO AND IN CONDENSED PHASES/, Journal of the American Chemical Society, 120(28), 1998, pp. 7069-7078
Authors:
REGA N
COSSI M
BARONE V
Citation: N. Rega et al., STRUCTURE AND MAGNETIC-PROPERTIES OF GLYCINE RADICAL IN AQUEOUS-SOLUTION AT DIFFERENT PH VALUES, Journal of the American Chemical Society, 120(23), 1998, pp. 5723-5732
Authors:
ADAMO C
COSSI M
BARONE V
Citation: C. Adamo et al., CATALYTIC AND BULK SOLVENT EFFECTS ON PROTON-TRANSFER - FORMAMIDE AS A CASE-STUDY, Journal of computational chemistry, 18(16), 1997, pp. 1993-2000
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
Authors:
BARONE V
COSSI M
TOMASI J
Citation: V. Barone et al., A NEW DEFINITION OF CAVITIES FOR THE COMPUTATION OF SOLVATION FREE-ENERGIES BY THE POLARIZABLE CONTINUUM MODEL, The Journal of chemical physics, 107(8), 1997, pp. 3210-3221
Authors:
REGA N
COSSI M
BARONE V
Citation: N. Rega et al., INTRINSIC AND ENVIRONMENTAL-EFFECTS IN THE STRUCTURE AND MAGNETIC-PROPERTIES OF GLYCINE RADICAL IN AQUEOUS-SOLUTION, Journal of the American Chemical Society, 119(52), 1997, pp. 12962-12967
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
Authors:
LUQUE FJ
COSSI M
TOMASI J
Citation: Fj. Luque et al., AN AB-INITIO SCRF CONTINUUM STUDY OF THE LEWIS-ACID COMPLEXATION OF ESTERS, Journal of molecular structure. Theochem, 371, 1996, pp. 123-132
Authors:
MENNUCCI B
COSSI M
TOMASI J
Citation: B. Mennucci et al., CAVITATION AND ELECTROSTATIC FREE-ENERGY FOR MOLECULAR SOLUTES IN LIQUID-CRYSTALS, Journal of physical chemistry, 100(5), 1996, pp. 1807-1813
Authors:
REGA N
COSSI M
BARONE V
Citation: N. Rega et al., DEVELOPMENT AND VALIDATION OF RELIABLE QUANTUM-MECHANICAL APPROACHES FOR THE STUDY OF FREE-RADICALS IN SOLUTION, The Journal of chemical physics, 105(24), 1996, pp. 11060-11067
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
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
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
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
Authors:
MENNUCCI B
COSSI M
TOMASI J
Citation: B. Mennucci et al., THEORETICAL-MODEL OF SOLVATION IN CONTINUUM ANISOTROPIC DIELECTRICS, The Journal of chemical physics, 102(17), 1995, pp. 6837-6845