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Results: 1-25/31
Authors:
RIVAIL JL
RINALDI D
DILLET V
Citation: Jl. Rivail et al., MODELING OF COMPLEX-SYSTEMS - SOLVENT EFFECTS ON VIBRATION MODES OF ASOLUTE IN A SOLUTION, Journal de chimie physique et de physico-chimie biologique, 95(8), 1998, pp. 1818-1830
Authors:
RIVAIL JL
Citation: Jl. Rivail, SPECIAL ISSUE - A FAITHFUL COUPLE - QUALITATIVE AND QUANTITATIVE UNDERSTANDING OF CHEMISTRY - A SELECTION OF INVITED PAPERS IN HONOR OF PROFESSOR SALEM,LIONEL ON THE OCCASION OF HIS 60TH BIRTHDAY - FOREWORD, Journal of molecular structure. Theochem, 424(1-2), 1998, pp. 9-9
Authors:
ANTONCZAK S
MONARD G
RUIZLOPEZ MF
RIVAIL JL
Citation: S. Antonczak et al., MODELING OF PEPTIDE HYDROLYSIS BY THERMOLYSIN - A SEMIEMPIRICAL AND QM MM STUDY/, Journal of the American Chemical Society, 120(34), 1998, pp. 8825-8833
Authors:
ANTONCZAK S
RUIZLOPEZ M
RIVAIL JL
Citation: S. Antonczak et al., THE HYDROLYSIS MECHANISM OF FORMAMIDE REVISITED - COMPARISON BETWEEN AB-INITIO, SEMIEMPIRICAL AND DFT RESULTS, JOURNAL OF MOLECULAR MODELING, 3(10), 1997, pp. 434-442
Authors:
FRIANTMICHEL P
MARSURA A
KOVACS J
PINTER I
RIVAIL JL
Citation: P. Friantmichel et al., PM3 STUDY OF CYCLIZATION OF ALPHA-D-GLUCOSYL AND BETA-D-GLUCOSYL AZIDES INTO 1,2-CYCLIC CARBAMATES, Journal of molecular structure. Theochem, 395, 1997, pp. 61-69
Authors:
MOKRANE A
FRIANTMICHEL P
CARTIER A
RIVAIL JL
Citation: A. Mokrane et al., SCALED SEMIEMPIRICAL METHOD FOR THE CALCULATION OF VIBRATIONAL-SPECTRA - MOLECULAR VIBRATIONAL FREQUENCIES OF MONOSACCHARIDES AND DISACCHARIDES BY PM3 METHOD, Journal of molecular structure. Theochem, 395, 1997, pp. 71-80
Authors:
STRNAD M
MARTINSCOSTA MTC
MILLOT C
TUNON I
RUIZLOPEZ MF
RIVAIL JL
Citation: M. Strnad et al., MOLECULAR-DYNAMICS SIMULATIONS OF ELEMENTARY CHEMICAL PROCESSES IN LIQUID WATER USING COMBINED DENSITY-FUNCTIONAL AND MOLECULAR MECHANICS POTENTIALS .2. CHARGE SEPARATION PROCESSES, The Journal of chemical physics, 106(9), 1997, pp. 3643-3657
Authors:
TUNON I
MARTINSCOSTA MTC
MILLOT C
RUIZLOPEZ MF
RIVAIL JL
Citation: I. Tunon et al., A COUPLED DENSITY FUNCTIONAL-MOLECULAR MECHANICS MONTE-CARLO SIMULATION METHOD - THE WATER MOLECULE IN LIQUID WATER, Journal of computational chemistry, 17(1), 1996, pp. 19-29
Authors:
ASSFELD X
GARAPON J
RINALDI D
RUIZLOPEZ MF
RIVAIL JL
Citation: X. Assfeld et al., EQUILIBRIUM AND NONEQUILIBRIUM SOLVENT EFFECTS IN ELECTROPHILIC HALOGENATION OF ETHYLENIC COMPOUNDS, Journal of molecular structure. Theochem, 371, 1996, pp. 107-116
Authors:
RIVAIL JL
RINALDI D
DILLET V
Citation: Jl. Rivail et al., SOLVENT EFFECTS IN INFRARED-SPECTROSCOPY - A COMPUTATIONAL APPROACH, Molecular physics, 89(5), 1996, pp. 1521-1529
Authors:
DILLET V
RINALDI D
BERTRAN J
RIVAIL JL
Citation: V. Dillet et al., ANALYTICAL ENERGY DERIVATIVES FOR A REALISTIC CONTINUUM MODEL OF SOLVATION - APPLICATION TO THE ANALYSIS OF SOLVENT EFFECTS ON REACTION PATHS, The Journal of chemical physics, 104(23), 1996, pp. 9437-9444
Authors:
GORB LG
RIVAIL JL
THERY V
RINALDI D
Citation: Lg. Gorb et al., MODIFICATION OF THE LOCAL SELF-CONSISTENT-FIELD METHOD FOR MODELING SURFACE REACTIVITY OF COVALENT SOLIDS, International journal of quantum chemistry, 60(7), 1996, pp. 313-324
Authors:
MONARD G
LOOS M
THERY V
BAKA K
RIVAIL JL
Citation: G. Monard et al., HYBRID CLASSICAL-QUANTUM FORCE-FIELD FOR MODELING VERY LARGE MOLECULES, International journal of quantum chemistry, 58(2), 1996, pp. 153-159
Authors:
ASSFELD X
RIVAIL JL
Citation: X. Assfeld et Jl. Rivail, QUANTUM-CHEMICAL COMPUTATIONS ON PARTS OF LARGE MOLECULES - THE AB-INITIO LOCAL SELF-CONSISTENT-FIELD METHOD, Chemical physics letters, 263(1-2), 1996, pp. 100-106
Authors:
FRIANTMICHEL P
RIVAIL JL
MARSURA A
Citation: P. Friantmichel et al., REACTION OF 2-BROMO-2-ALKENOIC CARBONYL-COMPOUNDS WITH AMIDINES .2. THEORETICAL (PM3) STUDIES OF THE MECHANISM OF HETEROCYCLIZATION INTO DIHYDROIMIDAZOLE AND PYRIMIDIN-4-(3H)-ONE, Journal of molecular structure. Theochem, 337(2), 1995, pp. 109-119
Authors:
TUNON I
RINALDI D
RUIZLOPEZ MF
RIVAIL JL
Citation: I. Tunon et al., HYDROXIDE ION IN LIQUID WATER - STRUCTURE, ENERGETICS, AND PROTON-TRANSFER USING A MIXED DISCRETE-CONTINUUM AB-INITIO MODEL, Journal of physical chemistry, 99(11), 1995, pp. 3798-3805
Authors:
MCALLISTER MA
ENDREDI G
VIVIANI W
PERCZEL A
CSASZAR P
LADIK J
RIVAIL JL
CSIZMADIA IG
Citation: Ma. Mcallister et al., PEPTIDE MODELS .11. SUBSTITUTION EFFECTS ON PEPTIDE CHAINS - THE MAGNITUDE OF SIDE-CHAIN-BACKBONE INTERACTIONS IN OLIGOPEPTIDES HCO-(NHCHRCO)(N)-NH(2)FOR R=CH3 - AN AB-INITIO STUDY, Canadian journal of chemistry, 73(10), 1995, pp. 1563-1572
Authors:
DEVAINS JBR
LEHN JM
GHERMANI NE
DUSAUSOY O
DUSAUSOY Y
PAPET AL
MARSURA A
FRIANT P
RIVAIL JL
Citation: Jbr. Devains et al., SYNTHESIS, THEORETICAL CONFORMATIONAL STUDY AND X-RAY STRUCTURES OF 2,2'-DIMETHYL-4,4'-BIPYRIMIDINE AND 6,6'-DIMETHYL-2,2'-BIPYRAZINE, New journal of chemistry, 18(6), 1994, pp. 701-708
Authors:
THERY V
RINALDI D
RIVAIL JL
MAIGRET B
FERENCZY GG
Citation: V. Thery et al., QUANTUM-MECHANICAL COMPUTATIONS ON VERY LARGE MOLECULAR-SYSTEMS - THELOCAL SELF-CONSISTENT-FIELD METHOD, Journal of computational chemistry, 15(3), 1994, pp. 269-282
Authors:
MILLOT C
JADZYN J
RIVAIL JL
Citation: C. Millot et al., COMPUTER-SIMULATION OF THE MOLECULAR SHAPE EFFECT ON LIQUID PROPERTIES OF CHLOROBUTANES, Journal of molecular liquids, 61(1-3), 1994, pp. 115-131
Authors:
CHIPOT C
GORB LG
RIVAIL JL
Citation: C. Chipot et al., PROTON-TRANSFER IN THE MONOHYDRATED AND THE DIHYDRATED COMPLEXES OF HF AND HCL - AN MP2 6-31+G(ASTERISK-ASTERISK) AB-INITIO STUDY IN THE SELF-CONSISTENT REACTION FIELD MODEL OF SOLVATION/, Journal of physical chemistry, 98(6), 1994, pp. 1601-1607
Authors:
DILLET V
RINALDI D
RIVAIL JL
Citation: V. Dillet et al., LIQUID-STATE QUANTUM-CHEMISTRY - AN IMPROVED CAVITY MODEL, Journal of physical chemistry, 98(19), 1994, pp. 5034-5039
Authors:
INNES EA
CSIZMADIA IG
RIVAIL JL
LOOS M
KUCSMAN A
Citation: Ea. Innes et al., CONFORMATIONALLY INDUCED AND CONJUGATIVELY AMPLIFIED DOUBLY DEGENERATE UNEVEN SULFURANES, Canadian journal of chemistry, 72(10), 1994, pp. 2153-2158
Authors:
ANTONCZAK S
RUIZLOPEZ MF
RIVAIL JL
Citation: S. Antonczak et al., AB-INITIO ANALYSIS OF WATER-ASSISTED REACTION-MECHANISMS IN AMIDE HYDROLYSIS, Journal of the American Chemical Society, 116(9), 1994, pp. 3912-3921
Authors:
PAPET AL
MARSURA A
GHERMANI N
LECOMTE C
FRIANT P
RIVAIL JL
Citation: Al. Papet et al., SYNTHESIS, THEORETICAL, CONFORMATIONAL STUDY AND X-RAY STRUCTURE OF 2,2'-DIMETHYL-6,6'-DIPHENYL-4,4'-BIPYRIMIDE, New journal of chemistry, 17(3), 1993, pp. 181-185