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Results: 1-25/51
Authors:
TUNON I
SILLA E
MILLOT C
MARTINSCOSTA MTC
RUIZLOPEZ MF
Citation: I. Tunon et al., INTRAMOLECULAR PROTON-TRANSFER OF GLYCINE IN AQUEOUS-SOLUTION USING QUANTUM MECHANICS-MOLECULAR MECHANICS SIMULATIONS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(45), 1998, pp. 8673-8678
Authors:
LOPEZ R
SUAREZ D
SORDO TL
RUIZLOPEZ MF
Citation: R. Lopez et al., THEORETICAL-STUDY OF THE [2-THIOLACTAMS(2]CYCLOADDITION OF THIOKETENES WITH IMINES TO FORM BETA), Chemistry, 4(2), 1998, pp. 328-334
Authors:
DELRIO E
LOPEZ R
MENENDEZ MI
SORDO TL
RUIZLOPEZ MF
Citation: E. Delrio et al., THEORETICAL-STUDY OF ESTER ENOLATE-IMINE CONDENSATION ROUTE TO BETA-LACTAMS, Journal of computational chemistry, 19(16), 1998, pp. 1826-1833
INFLUENCE OF ENVIRONMENT ON PROTON-TRANSFER MECHANISMS IN MODEL TRIADS FROM THEORETICAL CALCULATIONS
Authors:
LI GS
MAIGRET B
RINALDI D
RUIZLOPEZ MF
Citation: Gs. Li et al., INFLUENCE OF ENVIRONMENT ON PROTON-TRANSFER MECHANISMS IN MODEL TRIADS FROM THEORETICAL CALCULATIONS, Journal of computational chemistry, 19(15), 1998, pp. 1675-1688
Authors:
APLINCOURT P
BOHR F
RUIZLOPEZ MF
Citation: P. Aplincourt et al., DENSITY-FUNCTIONAL STUDIES OF COMPOUNDS INVOLVED IN ATMOSPHERIC CHEMISTRY - NITROGEN-OXIDES, Journal of molecular structure. Theochem, 426, 1998, pp. 95-104
Authors:
LI GS
RUIZLOPEZ MF
ZHANG MS
MAIGRET B
Citation: Gs. Li et al., AB-INITIO CALCULATIONS OF TAUTOMER EQUILIBRIUM AND PROTONATION ENTHALPY OF 4-METHYLIMIDAZOLE AND 5-METHYLIMIDAZOLE IN THE GAS-PHASE - BASIS-SET AND CORRELATION-EFFECTS, Journal of molecular structure. Theochem, 422, 1998, pp. 197-204
Authors:
SALVATELLA L
MOKRANE A
CARTIER A
RUIZLOPEZ MF
Citation: L. Salvatella et al., THE ROLE OF MENTHYL GROUP IN CATALYZED ASYMMETRIC DIELS-ALDER REACTIONS - A COMBINED QUANTUM MECHANICS MOLECULAR MECHANICS STUDY/, Journal of organic chemistry, 63(14), 1998, pp. 4664-4670
Authors:
LI GS
MARTINSCOSTA MTC
MILLOT C
RUIZLOPEZ MF
Citation: Gs. Li et al., AM1 TIP3P MOLECULAR-DYNAMICS SIMULATION OF IMIDAZOLE PROTON-RELAY PROCESSES IN AQUEOUS-SOLUTION/, Chemical physics letters, 297(1-2), 1998, pp. 38-44
Authors:
SALVATELLA L
MOKRANE A
CARTIER A
RUIZLOPEZ MF
Citation: L. Salvatella et al., COMBINED AM1 MM3 COMPUTATIONS ON ORGANIC-SYSTEMS - THE DIELS-ALDER REACTION AS A TEST-CASE/, Chemical physics letters, 296(3-4), 1998, pp. 239-244
Authors:
PITARCH J
RUIZLOPEZ MF
SILLA E
PASCUALAHUIR JL
TUNON I
Citation: J. Pitarch et al., NEUTRAL AND ALKALINE HYDROLYZES OF MODEL BETA-LACTAM ANTIBIOTICS - A AB-INITIO STUDY OF WATER CATALYSIS, Journal of the American Chemical Society, 120(9), 1998, pp. 2146-2155
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:
PITARCH J
RUIZLOPEZ MF
PASCUALAHUIR JL
SILLA E
TUNON I
Citation: J. Pitarch et al., AB-INITIO CALCULATIONS ON NEUTRAL AND ALKALINE HYDROLYZES OF BETA-LACTAM ANTIBIOTICS - A THEORETICAL-STUDY INCLUDING SOLVENT EFFECTS, JOURNAL OF PHYSICAL CHEMISTRY B, 101(18), 1997, pp. 3581-3588
Authors:
LI GS
RUIZLOPEZ MF
MAIGRET B
Citation: Gs. Li et al., AB-INITIO STUDY OF 4(5)-METHYLIMIDAZOLE IN AQUEOUS-SOLUTION, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(42), 1997, pp. 7885-7892
Authors:
APAYDIN G
AVIYENTE V
VARNALI T
RUIZLOPEZ MF
Citation: G. Apaydin et al., CONFORMATIONAL EQUILIBRIA OF 5-SUBSTITUTED-1,3-DITHIANES - STUDY OF SOLVENT EFFECTS, Journal of molecular structure. Theochem, 418(2-3), 1997, pp. 113-118
Authors:
TUNON I
MARTINSCOSTA MTC
MILLOT C
RUIZLOPEZ MF
Citation: I. Tunon et al., MOLECULAR-DYNAMICS SIMULATIONS OF ELEMENTARY CHEMICAL PROCESSES IN LIQUID WATER USING COMBINED DENSITY-FUNCTIONAL AND MOLECULAR MECHANICS POTENTIALS .1. PROTON-TRANSFER IN STRONGLY H-BONDED COMPLEXES, The Journal of chemical physics, 106(9), 1997, pp. 3633-3642
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:
DELRIO E
APLINCOURT P
RUIZLOPEZ MF
Citation: E. Delrio et al., SOLVENT EFFECTS ON OZONOLYSIS REACTION INTERMEDIATES, Chemical physics letters, 280(5-6), 1997, pp. 444-450
Authors:
AVIYENTE V
VARNALI T
RUIZLOPEZ MF
Citation: V. Aviyente et al., CONFORMATIONAL-ANALYSIS OF 2-CYANO DIHYDROXYETHANE IN SOLUTION, Journal of physical organic chemistry, 9(2), 1996, pp. 119-127
Authors:
TUNON I
RUIZLOPEZ MF
RINALDI D
BERTRAN J
Citation: I. Tunon et al., COMPUTATION OF HYDRATION FREE-ENERGIES USING A PARAMETERIZED CONTINUUM MODEL - STUDY OF EQUILIBRIUM GEOMETRIES AND REACTIVE PROCESSES IN WATER SOLUTION, Journal of computational chemistry, 17(2), 1996, pp. 148-155
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:
COLIN L
CASSUTO A
EHRHARDT JJ
RUIZLOPEZ MF
JAMOIS D
Citation: L. Colin et al., ADSORPTION AND DECOMPOSITION OF HEXAMETHYLDISILOXANE ON PLATINUM - ANXPS, UPS AND TDS STUDY, Applied surface science, 99(3), 1996, pp. 245-254
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:
GARCIA JI
MAYORAL JA
SALVATELLA L
ASSFELD X
RUIZLOPEZ MF
Citation: Ji. Garcia et al., ON THE CONFORMATIONAL PREFERENCES OF ALPHA,BETA-UNSATURATED CARBONYL-COMPOUNDS - AN AB-INITIO STUDY, Journal of molecular structure. Theochem, 362(2), 1996, pp. 187-197
Authors:
LOPEZ R
RUIZLOPEZ MF
RINALDI D
SORDO JA
SORDO TL
Citation: R. Lopez et al., SYNTHESIS OF BETA-LACTAMS FROM FLUOROKETENES AND IMINES - AB-INITIO POTENTIAL-ENERGY SURFACES IN GAS-PHASE AND IN SOLUTION, Journal of physical chemistry, 100(25), 1996, pp. 10600-10608
Authors:
ASSFELD X
GARCIA J
GARCIA JI
MAYORAL JA
PROIETTI MG
RUIZLOPEZ MF
SANCHEZ MC
Citation: X. Assfeld et al., INVESTIGATION OF DIENOPHILE-TICL(4) COMPLEXATION BY MEANS OF X-RAY-ABSORPTION AND C-13-NMR SPECTROSCOPIES, Journal of organic chemistry, 61(5), 1996, pp. 1636-1642