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Results: 1-25 | 26-26
Results: 1-25/26
2ND-ORDER QUANTUM SIMILARITY MEASURES FROM INTRACULE AND EXTRACULE DENSITIES
Authors: FRADERA X DURAN M MESTRES J
Citation: X. Fradera et al., 2ND-ORDER QUANTUM SIMILARITY MEASURES FROM INTRACULE AND EXTRACULE DENSITIES, Theoretical chemistry accounts, 99(1), 1998, pp. 44-52
DIELS-ALDER CYCLOADDITIONS OF 1,3-BUTADIENE TO POLYCYCLIC AROMATIC-HYDROCARBONS (PAH) - QUANTIFYING THE REACTIVITY LIKENESS OF BOWL-SHAPED PAHS TO C-60
Authors: MESTRES J SOLA M
Citation: J. Mestres et M. Sola, DIELS-ALDER CYCLOADDITIONS OF 1,3-BUTADIENE TO POLYCYCLIC AROMATIC-HYDROCARBONS (PAH) - QUANTIFYING THE REACTIVITY LIKENESS OF BOWL-SHAPED PAHS TO C-60, Journal of organic chemistry, 63(21), 1998, pp. 7556-7558
VITAMIN-E SERUM LEVELS IN PATIENTS WITH LEUKEMIA, LYMPHOMA AND MYELOMA
Authors: MARCO N GIMFERRER E MESTRES J UBEDA J MARTINO R ALTES A ROYO MT
Citation: N. Marco et al., VITAMIN-E SERUM LEVELS IN PATIENTS WITH LEUKEMIA, LYMPHOMA AND MYELOMA, European journal of epidemiology, 13(7), 1997, pp. 853-854
MIMIC - A MOLECULAR-FIELD MATCHING PROGRAM - EXPLOITING APPLICABILITYOF MOLECULAR SIMILARITY APPROACHES
Authors: MESTRES J ROHRER DC MAGGIORA GM
Citation: J. Mestres et al., MIMIC - A MOLECULAR-FIELD MATCHING PROGRAM - EXPLOITING APPLICABILITYOF MOLECULAR SIMILARITY APPROACHES, Journal of computational chemistry, 18(7), 1997, pp. 934-954
THE RELEVANCE OF THE LAPLACIAN OF INTRACULE AND EXTRACULE DENSITY DISTRIBUTIONS FOR ANALYZING ELECTRON-ELECTRON INTERACTIONS IN MOLECULES
Authors: FRADERA X DURAN M MESTRES J
Citation: X. Fradera et al., THE RELEVANCE OF THE LAPLACIAN OF INTRACULE AND EXTRACULE DENSITY DISTRIBUTIONS FOR ANALYZING ELECTRON-ELECTRON INTERACTIONS IN MOLECULES, The Journal of chemical physics, 107(9), 1997, pp. 3576-3583
PREPARATION AND CHARACTERIZATION OF PYRIDINIUM-N-CARBOXYLATE TRIOXOCHROMATE(VI) (N=3, 4) AND PYRIDINIUM-4-CARBOXYLIC PYRIDINE-4 CARBOXYLATETRIOXOCHROMATE(VI) HEMIHYDRATE
Authors: MARTINZARZA P GILI P RUIZPEREZ C RODRIGUEZROMERO FV LOTTER G ARRIETA JM TORRENT M MESTRES J SOLA M DURAN M
Citation: P. Martinzarza et al., PREPARATION AND CHARACTERIZATION OF PYRIDINIUM-N-CARBOXYLATE TRIOXOCHROMATE(VI) (N=3, 4) AND PYRIDINIUM-4-CARBOXYLIC PYRIDINE-4 CARBOXYLATETRIOXOCHROMATE(VI) HEMIHYDRATE, Inorganica Chimica Acta, 258(1), 1997, pp. 53-63
QUANTITATIVE VALENCE-BOND COMPUTATIONS OF CURVE CROSSING DIAGRAMS FORA HYDRIDE-TRANSFER MODEL REACTION - CH4-]CH3++CH4(CH3+)
Authors: MESTRES J HIBERTY PC
Citation: J. Mestres et Pc. Hiberty, QUANTITATIVE VALENCE-BOND COMPUTATIONS OF CURVE CROSSING DIAGRAMS FORA HYDRIDE-TRANSFER MODEL REACTION - CH4-]CH3++CH4(CH3+), New journal of chemistry, 20(12), 1996, pp. 1213-1219
ANALYSIS OF THE CHANGES ON THE POTENTIAL-ENERGY SURFACE OF MENSHUTKINREACTIONS INDUCED BY EXTERNAL PERTURBATIONS
Authors: FRADERA X AMAT L TORRENT M MESTRES J CONSTANS P BESALU E MARTI J SIMON S LOBATO M OLIVA JM LUIS JM ANDRES JL SOLA M CARBO R DURAN M
Citation: X. Fradera et al., ANALYSIS OF THE CHANGES ON THE POTENTIAL-ENERGY SURFACE OF MENSHUTKINREACTIONS INDUCED BY EXTERNAL PERTURBATIONS, Journal of molecular structure. Theochem, 371, 1996, pp. 171-183
CHARACTERIZATION OF THE TRANSITION-STATE FOR THE HYDRIDE TRANSFER IN A MODEL OF THE FLAVOPROTEIN REDUCTASE CLASS OF ENZYMES
Authors: MESTRES J DURAN M BERTRAN J
Citation: J. Mestres et al., CHARACTERIZATION OF THE TRANSITION-STATE FOR THE HYDRIDE TRANSFER IN A MODEL OF THE FLAVOPROTEIN REDUCTASE CLASS OF ENZYMES, Bioorganic chemistry, 24(1), 1996, pp. 69-80
EFFECT OF SOLVATION ON THE CHARGE-DISTRIBUTION OF A SERIES OF ANIONIC, NEUTRAL, AND CATIONIC SPECIES - A QUANTUM MOLECULAR SIMILARITY STUDY
Authors: MESTRES J SOLA M CARBO R LUQUE FJ OROZCO M
Citation: J. Mestres et al., EFFECT OF SOLVATION ON THE CHARGE-DISTRIBUTION OF A SERIES OF ANIONIC, NEUTRAL, AND CATIONIC SPECIES - A QUANTUM MOLECULAR SIMILARITY STUDY, Journal of physical chemistry, 100(2), 1996, pp. 606-610
THEORETICAL-STUDY OF DIELS-ALDER CYCLOADDITIONS OF BUTADIENE TO C-70 - AN INSIGHT INTO THE CHEMICAL-REACTIVITY OF C-70 AS COMPARED TO C-60
Authors: MESTRES J DURAN M SOLA M
Citation: J. Mestres et al., THEORETICAL-STUDY OF DIELS-ALDER CYCLOADDITIONS OF BUTADIENE TO C-70 - AN INSIGHT INTO THE CHEMICAL-REACTIVITY OF C-70 AS COMPARED TO C-60, Journal of physical chemistry, 100(18), 1996, pp. 7449-7454
A COMPARATIVE-ANALYSIS BY MEANS OF QUANTUM MOLECULAR SIMILARITY MEASURES OF DENSITY DISTRIBUTIONS DERIVED FROM CONVENTIONAL AB-INITIO AND DENSITY-FUNCTIONAL METHODS
Authors: SOLA M MESTRES J CARBO R DURAN M
Citation: M. Sola et al., A COMPARATIVE-ANALYSIS BY MEANS OF QUANTUM MOLECULAR SIMILARITY MEASURES OF DENSITY DISTRIBUTIONS DERIVED FROM CONVENTIONAL AB-INITIO AND DENSITY-FUNCTIONAL METHODS, The Journal of chemical physics, 104(2), 1996, pp. 636-647
THE USE OF AB-INITIO QUANTUM MOLECULAR SELF-SIMILARITY MEASURES TO ANALYZE ELECTRONIC CHARGE-DENSITY DISTRIBUTIONS
Authors: SOLA M MESTRES J OLIVA JM DURAN M CARBO R
Citation: M. Sola et al., THE USE OF AB-INITIO QUANTUM MOLECULAR SELF-SIMILARITY MEASURES TO ANALYZE ELECTRONIC CHARGE-DENSITY DISTRIBUTIONS, International journal of quantum chemistry, 58(4), 1996, pp. 361-372
COMPARATIVE ELECTRONIC ANALYSIS BETWEEN HYDROGEN TRANSFERS IN THE CH4CH3+, CH4/CH3-CENTER-DOT AND CH4/CH3- SYSTEMS - ON THE ELECTRONIC NATURE OF THE HYDROGEN (H-, H-CENTER-DOT, AND H+) BEING TRANSFERRED/
Authors: MESTRES J DURAN M BERTRAN J
Citation: J. Mestres et al., COMPARATIVE ELECTRONIC ANALYSIS BETWEEN HYDROGEN TRANSFERS IN THE CH4CH3+, CH4/CH3-CENTER-DOT AND CH4/CH3- SYSTEMS - ON THE ELECTRONIC NATURE OF THE HYDROGEN (H-, H-CENTER-DOT, AND H+) BEING TRANSFERRED/, Canadian journal of chemistry, 74(6), 1996, pp. 1253-1262
THEORETICAL-STUDY OF THE REGIOSELECTIVITY OF SUCCESSIVE 1,3-BUTADIENEDIELS-ALDER CYCLOADDITIONS TO C-60
Authors: SOLA M DURAN M MESTRES J
Citation: M. Sola et al., THEORETICAL-STUDY OF THE REGIOSELECTIVITY OF SUCCESSIVE 1,3-BUTADIENEDIELS-ALDER CYCLOADDITIONS TO C-60, Journal of the American Chemical Society, 118(37), 1996, pp. 8920-8924
IS THERE A HYDRIDE TRANSFER BETWEEN N2OH-HYDROCARBONS( AND SATURATED)
Authors: MESTRES J DURAN M BERTRAN J BALLESTEROS E HERREROS M ABBOUD JLM
Citation: J. Mestres et al., IS THERE A HYDRIDE TRANSFER BETWEEN N2OH-HYDROCARBONS( AND SATURATED), Chemical physics, 192(2), 1995, pp. 99-110
GENETIC ALGORITHMS - A ROBUST SCHEME FOR GEOMETRY OPTIMIZATIONS AND GLOBAL MINIMUM STRUCTURE PROBLEMS
Authors: MESTRES J SCUSERIA GE
Citation: J. Mestres et Ge. Scuseria, GENETIC ALGORITHMS - A ROBUST SCHEME FOR GEOMETRY OPTIMIZATIONS AND GLOBAL MINIMUM STRUCTURE PROBLEMS, Journal of computational chemistry, 16(6), 1995, pp. 729-742
THE EFFECT OF SUBSTITUENTS ON THE DEPROTONATION ENERGY OF SELECTED PRIMARY, SECONDARY AND TERTIARY ALCOHOLS
Authors: MESTRES J DURAN M BERTRAN J CSIZMADIA IG
Citation: J. Mestres et al., THE EFFECT OF SUBSTITUENTS ON THE DEPROTONATION ENERGY OF SELECTED PRIMARY, SECONDARY AND TERTIARY ALCOHOLS, Journal of molecular structure. Theochem, 358, 1995, pp. 229-249
MOLECULAR-SIZE AND PYRAMIDALIZATION - 2 KEYS FOR UNDERSTANDING THE REACTIVITY OF FULLERENES
Authors: SOLA M MESTRES J DURAN M
Citation: M. Sola et al., MOLECULAR-SIZE AND PYRAMIDALIZATION - 2 KEYS FOR UNDERSTANDING THE REACTIVITY OF FULLERENES, Journal of physical chemistry, 99(27), 1995, pp. 10752-10758
ON THE CALCULATION OF AB-INITIO QUANTUM MOLECULAR SIMILARITIES FOR LARGE SYSTEMS - FITTING THE ELECTRON-DENSITY
Authors: MESTRES J SOLA M DURAN M CARBO R
Citation: J. Mestres et al., ON THE CALCULATION OF AB-INITIO QUANTUM MOLECULAR SIMILARITIES FOR LARGE SYSTEMS - FITTING THE ELECTRON-DENSITY, Journal of computational chemistry, 15(10), 1994, pp. 1113-1120
AB-INITIO QUANTUM MOLECULAR SIMILARITY MEASURES ON METAL-SUBSTITUTED CARBONIC-ANHYDRASE (M(II)CA, M=BE, MG, MN, CO, NI, CU, ZN, AND CD)
Authors: SOLA M MESTRES J DURAN M CARBO R
Citation: M. Sola et al., AB-INITIO QUANTUM MOLECULAR SIMILARITY MEASURES ON METAL-SUBSTITUTED CARBONIC-ANHYDRASE (M(II)CA, M=BE, MG, MN, CO, NI, CU, ZN, AND CD), Journal of chemical information and computer sciences, 34(5), 1994, pp. 1047-1053
AB-INITIO ELECTRONIC ANALYSIS OF THE HYDRIDE TRANSFER IN THE [CH3-H-CH3]+ SYSTEM
Authors: MESTRES J DURAN M BERTRAN J
Citation: J. Mestres et al., AB-INITIO ELECTRONIC ANALYSIS OF THE HYDRIDE TRANSFER IN THE [CH3-H-CH3]+ SYSTEM, Theoretica Chimica Acta, 88(4), 1994, pp. 325-338
AN AM1 STUDY OF THE REACTIVITY OF BUCKMINSTERFULLERENE (C-60) IN A DIELS-ALDER MODEL REACTION
Authors: SOLA M MESTRES J MARTI J DURAN M
Citation: M. Sola et al., AN AM1 STUDY OF THE REACTIVITY OF BUCKMINSTERFULLERENE (C-60) IN A DIELS-ALDER MODEL REACTION, Chemical physics letters, 231(2-3), 1994, pp. 325-330
USE OF AB-INITIO QUANTUM MOLECULAR SIMILARITIES AS AN INTERPRETATIVE TOOL FOR THE STUDY OF CHEMICAL-REACTIONS
Authors: SOLA M MESTRES J CARBO R DURAN M
Citation: M. Sola et al., USE OF AB-INITIO QUANTUM MOLECULAR SIMILARITIES AS AN INTERPRETATIVE TOOL FOR THE STUDY OF CHEMICAL-REACTIONS, Journal of the American Chemical Society, 116(13), 1994, pp. 5909-5915
INTRINSIC REACTION COORDINATE OF PERTURBED POTENTIAL-ENERGY SURFACES - CONSTRUCTION OF PERTURBED ENERGY PROFILES
Authors: MESTRES J DURAN M
Citation: J. Mestres et M. Duran, INTRINSIC REACTION COORDINATE OF PERTURBED POTENTIAL-ENERGY SURFACES - CONSTRUCTION OF PERTURBED ENERGY PROFILES, International journal of quantum chemistry, 47(4), 1993, pp. 307-317
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