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Results: 1-14 |
Results: 14
A MEAN-FIELD APPROACH THAT COMBINES QUANTUM-MECHANICS AND MOLECULAR-DYNAMICS SIMULATION - THE WATER MOLECULE IN LIQUID WATER
Authors: MENDOZA MLS AGUILAR MA DELVALLE FJO
Citation: Mls. Mendoza et al., A MEAN-FIELD APPROACH THAT COMBINES QUANTUM-MECHANICS AND MOLECULAR-DYNAMICS SIMULATION - THE WATER MOLECULE IN LIQUID WATER, Journal of molecular structure. Theochem, 426, 1998, pp. 181-190
SPECIFIC AND BULK SOLVENT NONADDITIVE CONTRIBUTIONS TO THE IN-SOLUTION BINDING-ENERGY OF AMMONIUM-WATER CLUSTERS
Authors: CONTADOR JC AGUILAR MA DELVALLE FJO
Citation: Jc. Contador et al., SPECIFIC AND BULK SOLVENT NONADDITIVE CONTRIBUTIONS TO THE IN-SOLUTION BINDING-ENERGY OF AMMONIUM-WATER CLUSTERS, Chemical physics, 214(1), 1997, pp. 113-121
STUDY OF SOLVENT EFFECTS BY MEANS OF AVERAGED SOLVENT ELECTROSTATIC POTENTIALS OBTAINED FROM MOLECULAR-DYNAMICS DATA
Authors: SANCHEZ ML AGUILAR MA DELVALLE FJO
Citation: Ml. Sanchez et al., STUDY OF SOLVENT EFFECTS BY MEANS OF AVERAGED SOLVENT ELECTROSTATIC POTENTIALS OBTAINED FROM MOLECULAR-DYNAMICS DATA, Journal of computational chemistry, 18(3), 1997, pp. 313-322
SOLVENT EFFECTS ON THE POTENTIAL-ENERGY SURFACE OF THE 1 1 COMPLEX OFWATER AND FORMAMIDE - APPLICATION OF THE POLARIZABLE CONTINUUM MODEL TO THE STUDY OF NONADDITIVE EFFECTS/
Authors: CONTADOR JC SANCHEZ ML AGUILAR MA DELVALLE FJO
Citation: Jc. Contador et al., SOLVENT EFFECTS ON THE POTENTIAL-ENERGY SURFACE OF THE 1 1 COMPLEX OFWATER AND FORMAMIDE - APPLICATION OF THE POLARIZABLE CONTINUUM MODEL TO THE STUDY OF NONADDITIVE EFFECTS/, The Journal of chemical physics, 104(14), 1996, pp. 5539-5546
MACROSCOPIC PROPERTIES OF THE ARGON SYSTEM USING MOLECULAR-DYNAMICS SIMULATION WITH DIFFERENT AB-INITIO ENERGIES AND ANALYTIC
Authors: TOLOSA S SANSON JA DELVALLE FJO
Citation: S. Tolosa et al., MACROSCOPIC PROPERTIES OF THE ARGON SYSTEM USING MOLECULAR-DYNAMICS SIMULATION WITH DIFFERENT AB-INITIO ENERGIES AND ANALYTIC, Journal of molecular structure. Theochem, 332(3), 1995, pp. 241-249
SOLVENT EFFECTS ON OPTICAL-EMISSION AND ABSORPTION-SPECTRA - THEORETICAL CALCULATION OF THE (1)(N, PI-ASTERISK) TRANSITION OF FORMALDEHYDE IN SOLUTION
Authors: SANCHEZ ML AGUILAR MA DELVALLE FJO
Citation: Ml. Sanchez et al., SOLVENT EFFECTS ON OPTICAL-EMISSION AND ABSORPTION-SPECTRA - THEORETICAL CALCULATION OF THE (1)(N, PI-ASTERISK) TRANSITION OF FORMALDEHYDE IN SOLUTION, Journal of physical chemistry, 99(43), 1995, pp. 15758-15764
TRANSITION-STATE THEORY AND ECKARTS TUNNELING FACTOR - A GOOD APPROXIMATION FOR THE CALCULATION OF BIMOLECULAR RATE CONSTANTS
Authors: ESPINOSAGARCIA J DELVALLE FJO CORCHADO JC
Citation: J. Espinosagarcia et al., TRANSITION-STATE THEORY AND ECKARTS TUNNELING FACTOR - A GOOD APPROXIMATION FOR THE CALCULATION OF BIMOLECULAR RATE CONSTANTS, Chemical physics, 183(1), 1994, pp. 95-100
A THEORETICAL-STUDY OF HYDROGEN-BONDED COMPLEXES IN SOLUTION - BSSE AND DECOMPOSITION OF INTERACTION ENERGY
Authors: CONTADOR JC AGUILAR MA SANCHEZ ML DELVALLE FJO
Citation: Jc. Contador et al., A THEORETICAL-STUDY OF HYDROGEN-BONDED COMPLEXES IN SOLUTION - BSSE AND DECOMPOSITION OF INTERACTION ENERGY, Journal of molecular structure. Theochem, 120(1-2), 1994, pp. 229-239
A PRELIMINARY-STUDY OF MONOMER GEOMETRY-EFFECTS IN THEORETICAL CALCULATIONS OF THE INTERACTION ENERGY FOR WEAK MOLECULAR-COMPLEXES
Authors: TOLOSA S DELVALLE FJO
Citation: S. Tolosa et Fjo. Delvalle, A PRELIMINARY-STUDY OF MONOMER GEOMETRY-EFFECTS IN THEORETICAL CALCULATIONS OF THE INTERACTION ENERGY FOR WEAK MOLECULAR-COMPLEXES, Journal of molecular structure. Theochem, 118(2), 1994, pp. 109-114
RELIABILITY OF THE AB-INITIO POTENTIALS FOR SIMPLE VAN-DER-WAALS SYSTEMS BASED ON 2ND VIRIAL AND THERMAL-DIFFUSION COEFFICIENTS
Authors: TOLOSA S SANSON JA DELVALLE FJO
Citation: S. Tolosa et al., RELIABILITY OF THE AB-INITIO POTENTIALS FOR SIMPLE VAN-DER-WAALS SYSTEMS BASED ON 2ND VIRIAL AND THERMAL-DIFFUSION COEFFICIENTS, Journal of molecular structure. Theochem, 111, 1994, pp. 69-78
CALCULATIONS OF THE 2ND VIRIAL-COEFFICIENT AND OF THE TRANSPORT-PROPERTIES USING BSSE-CORRUPTED AB-INITIO POTENTIALS
Authors: TOLOSA S SANSON JA DELVALLE FJO
Citation: S. Tolosa et al., CALCULATIONS OF THE 2ND VIRIAL-COEFFICIENT AND OF THE TRANSPORT-PROPERTIES USING BSSE-CORRUPTED AB-INITIO POTENTIALS, Journal of molecular structure. Theochem, 109, 1994, pp. 119-129
THEORETICAL-STUDY OF INTERMEDIATE COMPLEXES AND THE SADDLE-POINT FOR NH3-]NH2+H2O (VOL 97, PG 9130, 1993)(OH)
Authors: CORCHADO JC DELVALLE FJO ESPINOSAGARCIA J
Citation: Jc. Corchado et al., THEORETICAL-STUDY OF INTERMEDIATE COMPLEXES AND THE SADDLE-POINT FOR NH3-]NH2+H2O (VOL 97, PG 9130, 1993)(OH), Journal of physical chemistry, 98(22), 1994, pp. 5796-5796
THEORETICAL-STUDY OF INTERMEDIATE COMPLEXES AND THE SADDLE-POINT FOR NH3-] NH2+H2O(OH )
Authors: CORCHADO JC DELVALLE FJO ESPINOSAGARCIA J
Citation: Jc. Corchado et al., THEORETICAL-STUDY OF INTERMEDIATE COMPLEXES AND THE SADDLE-POINT FOR NH3-] NH2+H2O(OH ), Journal of physical chemistry, 97(36), 1993, pp. 9129-9132
NONEQUILIBRIUM SOLVATION - AN ABINITIO QUANTUM-MECHANICAL METHOD IN THE CONTINUUM CAVITY MODEL APPROXIMATION
Authors: AGUILAR MA DELVALLE FJO TOMASI J
Citation: Ma. Aguilar et al., NONEQUILIBRIUM SOLVATION - AN ABINITIO QUANTUM-MECHANICAL METHOD IN THE CONTINUUM CAVITY MODEL APPROXIMATION, The Journal of chemical physics, 98(9), 1993, pp. 7375-7384
Risultati: 1-14 |