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Results: 26-50/51
Authors:
TUNON I
MARTINSCOSTA MTC
MILLOT C
RUIZLOPEZ MF
Citation: I. Tunon et al., A HYBRID DENSITY-FUNCTIONAL CLASSICAL MOLECULAR-DYNAMICS SIMULATION OF A WATER MOLECULE IN LIQUID WATER, JOURNAL OF MOLECULAR MODELING, 1(4), 1995, pp. 196-201
Authors:
HACHIMI A
POITEVIN E
KRIER G
MULLER JF
RUIZLOPEZ MF
Citation: A. Hachimi et al., STUDY OF THE MECHANISM OF CHROMIUM CLUSTER FORMATION BY LASER MICROPROBE MASS-SPECTROMETRY - CORRELATION WITH THEORETICAL COMPUTATIONS, International journal of mass spectrometry and ion processes, 144(1-2), 1995, pp. 23-45
Authors:
ASSFELD X
LOPEZ R
RUIZLOPEZ MF
GONZALEZ J
SORDO TL
SORDO JA
Citation: X. Assfeld et al., AB-INITIO STUDIES ON THE MECHANISM OF THE CYCLOADDITION REACTION OF FLUOROKETENE WITH IMINES - SUBSTITUENT EFFECTS - COMMENT, Journal of molecular structure. Theochem, 331(1-2), 1995, pp. 1-2
Authors:
CATIVIELA C
DILLET V
GARCIA JI
MAYORAL JA
RUIZLOPEZ MF
SALVATELLA L
Citation: C. Cativiela et al., SOLVENT EFFECTS ON DIELS-ALDER REACTIONS - A SEMIEMPIRICAL STUDY, Journal of molecular structure. Theochem, 331(1-2), 1995, pp. 37-50
Authors:
LOPEZ R
SUAREZ D
RUIZLOPEZ MF
GONZALEZ J
SORDO JA
SORDO TL
Citation: R. Lopez et al., SOLVENT EFFECTS ON THE STEREOSELECTIVITY OF KETENE-IMINE CYCLOADDITION REACTIONS, Journal of the Chemical Society, Chemical Communications, (16), 1995, pp. 1677-1678
Authors:
ASSFELD X
RUIZLOPEZ MF
GARCIA JI
MAYORAL JA
SALVATELLA L
Citation: X. Assfeld et al., IMPORTANCE OF ELECTRONIC AND NUCLEAR-POLARIZATION ENERGY ON DIASTEREOFACIAL SELECTIVITY OF DIELS-ALDER REACTIONS IN AQUEOUS-SOLUTION, Journal of the Chemical Society, Chemical Communications, (13), 1995, pp. 1371-1372
Authors:
MUNOZPAEZ A
RUIZLOPEZ MF
Citation: A. Munozpaez et Mf. Ruizlopez, SYMMETRY AND CLUSTER-SIZE EFFECTS IN XANES SPECTRA, Journal of physical chemistry, 99(44), 1995, pp. 16499-16499
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:
RUIZLOPEZ MF
RINALDI D
Citation: Mf. Ruizlopez et D. Rinaldi, NONEQUILIBRIUM SOLVENT EFFECTS ON THE S(N)2 REACTION USING A SELF-CONSISTENT REACTION FIELD CONTINUUM MODEL-BASED ON MULTIPOLE EXPANSIONS, The Journal of chemical physics, 103(21), 1995, pp. 9249-9260
Authors:
TUNON I
MARTINSCOSTA MTC
MILLOT C
RUIZLOPEZ MF
Citation: I. Tunon et al., COUPLED DENSITY FUNCTIONAL MOLECULAR MECHANICS MONTE-CARLO SIMULATIONS OF IONS IN WATER - THE BROMIDE ION/, Chemical physics letters, 241(4), 1995, pp. 450-456
Authors:
ERDEM SS
VARNALI T
AVIYENTE V
RUIZLOPEZ MF
Citation: Ss. Erdem et al., SOLVENT EFFECT ON THE CONFORMATIONAL BEHAVIOR OF SUBSTITUTED SPIRO[4.5]DECANES AND SPIRO[5.5]UNDECANES, Canadian journal of chemistry, 73(5), 1995, pp. 703-709
Authors:
JEANVOINE Y
BOHR F
RUIZLOPEZ MF
Citation: Y. Jeanvoine et al., DENSITY-FUNCTIONAL CALCULATIONS FOR SOME HYDROGEN-BONDED SYSTEMS - INFLUENCE OF A DIELECTRIC SURROUNDING, Canadian journal of chemistry, 73(5), 1995, pp. 710-715
Authors:
VARNALI T
AVIYENTE V
RUIZLOPEZ MF
Citation: T. Varnali et al., 2-NITROETHANAL CONFORMATIONS IN SOLUTION - AN AB-INITIO SCRF STUDY, Structural chemistry, 5(6), 1994, pp. 357-360
Authors:
ASSFELD X
RUIZLOPEZ MF
GONZALEZ J
LOPEZ R
SORDO JA
SORDO TL
Citation: X. Assfeld et al., THEORETICAL-ANALYSIS OF THE ROLE OF THE SOLVENT ON THE REACTION-MECHANISMS - ONE-STEP VERSUS 2-STEP KETENE-IMINE CYCLOADDITION, Journal of computational chemistry, 15(5), 1994, pp. 479-487
Authors:
ASSFELD X
GARCIA J
GARCIA JI
MAYORAL JA
PROIETTI MG
RUIZLOPEZ MF
SANCHEZ MC
Citation: X. Assfeld et al., X-RAY-ABSORPTION SPECTROSCOPY INVESTIGATION ON THE STRUCTURE OF METHYL ACRYLATE TICL4 COMPLEXES IN SOLUTION, Journal of the Chemical Society, Chemical Communications, (18), 1994, pp. 2165-2166
Authors:
SUAREZ D
ASSFELD X
GONZALEZ J
RUIZLOPEZ MF
SORDO TL
SORDO JA
Citation: D. Suarez et al., SOLVENT EFFECTS ON HETERO-DIELS-ALDER REACTIONS OF SULFUR-DIOXIDE WITH 1,3-DIENES, Journal of the Chemical Society, Chemical Communications, (14), 1994, pp. 1683-1684
Authors:
BOHR F
CHERMETTE H
RUIZLOPEZ MF
Citation: F. Bohr et al., A DENSITY-FUNCTIONAL STUDY OF PSEUDOTETRAHEDRAL METAL-NITROSYL COMPLEXES, International journal of quantum chemistry, 52(4), 1994, pp. 1039-1049
Authors:
RUIZLOPEZ MF
BOHR F
MARTINSCOSTA MTC
RINALDI D
Citation: Mf. Ruizlopez et al., STUDIES OF SOLVENT EFFECTS USING DENSITY-FUNCTIONAL THEORY - COOPERATIVE INTERACTIONS IN H3N...HBR PROTON-TRANSFER, Chemical physics letters, 221(1-2), 1994, pp. 109-116
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:
SANCHEZ MC
GARCIA J
MAYORAL JA
PROIETTI MG
CHABOY J
RUIZLOPEZ MF
Citation: Mc. Sanchez et al., EXAFS AND XANES INVESTIGATION OF THE STRUCTURE OF TICL4 AND TICL4-FILODIENE REACTION INTERMEDIATES IN SOLUTION, JPN J A P 1, 32, 1993, pp. 514-516
Authors:
BOHR F
RUIZLOPEZ MF
MUNOZPAEZ A
Citation: F. Bohr et al., A MULTIPLE-SCATTERING APPROACH TO THE STUDY OF X-RAY-ABSORPTION SPECTRA OF ANATASE AND RUTILE, Catalysis letters, 20(1-2), 1993, pp. 59-71
Authors:
VARNALI T
AVIYENTE V
TERRYN B
RUIZLOPEZ MF
Citation: T. Varnali et al., CONFORMATIONAL EQUILIBRIA OF ALPHA-SUBSTITUTED CARBONYL-COMPOUNDS - STUDY OF SOLVENT EFFECTS, Journal of molecular structure. Theochem, 99(2-3), 1993, pp. 169-179
Authors:
APAYDIN G
VARNALI T
AVIYENTE V
RUIZLOPEZ MF
Citation: G. Apaydin et al., CONFORMATIONAL EQUILIBRIA OF 5-SUBSTITUTED 1,3-DIOXANES - STUDY OF SOLVENT EFFECTS, Journal of molecular structure. Theochem, 106, 1993, pp. 185-191
Authors:
ASSFELD X
SORDO JA
GONZALEZ J
RUIZLOPEZ MF
SORDO TL
Citation: X. Assfeld et al., ELECTROSTATIC SOLVENT EFFECT ON THE KETENE-IMINE CYCLOADDITION REACTION, Journal of molecular structure. Theochem, 106, 1993, pp. 193-199
Authors:
PAPPALARDO RR
MARCOS ES
RUIZLOPEZ MF
RINALDI D
RIVAIL JL
Citation: Rr. Pappalardo et al., SOLVENT EFFECTS ON MOLECULAR GEOMETRIES AND ISOMERIZATION PROCESSES -A STUDY OF PUSH-PULL ETHYLENES IN SOLUTION, Journal of the American Chemical Society, 115(9), 1993, pp. 3722-3730