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Results: 1-25 | 26-47
Results: 1-25/47
THEORETICAL-STUDY OF THE ROLE OF ARGININE-127 IN THE WATER-PROMOTED MECHANISM OF PEPTIDE CLEAVAGE BY CARBOXYPEPTIDASE-A
Authors: ALVAREZSANTOS S GONZALEZLAFONT A LLUCH JM OLIVA B AVILES FX
Citation: S. Alvarezsantos et al., THEORETICAL-STUDY OF THE ROLE OF ARGININE-127 IN THE WATER-PROMOTED MECHANISM OF PEPTIDE CLEAVAGE BY CARBOXYPEPTIDASE-A, New journal of chemistry, 22(4), 1998, pp. 319-325
AB-INITIO STUDY OF NITROMETHANE DEPROTONATION BY (OH)(-)CENTER-DOT-NH(2)O CLUSTERS
Authors: BEKSIC D BERTRAN J LLUCH JM HYNES JT
Citation: D. Beksic et al., AB-INITIO STUDY OF NITROMETHANE DEPROTONATION BY (OH)(-)CENTER-DOT-NH(2)O CLUSTERS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(22), 1998, pp. 3977-3984
VARIATIONAL TRANSITION-STATE THEORY AND TUNNELING CALCULATIONS WITH REORIENTATION OF THE GENERALIZED TRANSITION-STATES FOR METHYL CATION TRANSFER
Authors: GONZALEZLAFONT A VILLA J LLUCH JM BERTRAN J STECKLER R TRUHLAR DG
Citation: A. Gonzalezlafont et al., VARIATIONAL TRANSITION-STATE THEORY AND TUNNELING CALCULATIONS WITH REORIENTATION OF THE GENERALIZED TRANSITION-STATES FOR METHYL CATION TRANSFER, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(19), 1998, pp. 3420-3428
ON THE LOCALIZATION OF THE ELECTRONIC EXCITATION IN SUPRAMOLECULES BUILT-UP BY EQUIVALENT UNITS LINKED BY HYDROGEN-BONDS
Authors: GUALLAR V MORENO M LLUCH JM
Citation: V. Guallar et al., ON THE LOCALIZATION OF THE ELECTRONIC EXCITATION IN SUPRAMOLECULES BUILT-UP BY EQUIVALENT UNITS LINKED BY HYDROGEN-BONDS, Chemical physics, 228(1-3), 1998, pp. 1-7
A THEORETICAL-STUDY OF THE ISOTOPE EFFECTS ON THE FLUORESCENCE EXCITATION SPECTRUM OF 5-AMINOTROPOLONE
Authors: PAZ JJ MORENO M LLUCH JM
Citation: Jj. Paz et al., A THEORETICAL-STUDY OF THE ISOTOPE EFFECTS ON THE FLUORESCENCE EXCITATION SPECTRUM OF 5-AMINOTROPOLONE, The Journal of chemical physics, 108(19), 1998, pp. 8114-8122
THEORETICAL-STUDY OF THE EFFECT OF A LEWIS-ACID ON HYDROGEN-EXCHANGE COUPLING IN A TRIHYDRIDE METALLOCENE - THE CP2NBH3.ALH3 SYSTEM
Authors: CAMANYES S MASERAS F MORENO M LLEDOS A LLUCH JM BERTRAN J
Citation: S. Camanyes et al., THEORETICAL-STUDY OF THE EFFECT OF A LEWIS-ACID ON HYDROGEN-EXCHANGE COUPLING IN A TRIHYDRIDE METALLOCENE - THE CP2NBH3.ALH3 SYSTEM, Inorganic chemistry, 37(10), 1998, pp. 2334-2339
EFFECT OF THE HYDROGEN-BOND NETWORK IN CARBONIC-ANHYDRASE II ZINC-BINDING SITE - A THEORETICAL-STUDY
Authors: ALVAREZSANTOS S GONZALEZLAFONT A LLUCH JM
Citation: S. Alvarezsantos et al., EFFECT OF THE HYDROGEN-BOND NETWORK IN CARBONIC-ANHYDRASE II ZINC-BINDING SITE - A THEORETICAL-STUDY, Canadian journal of chemistry, 76(7), 1998, pp. 1027-1032
ON THE UNEXPECTED ISOTOPE EFFECT ON THE EXCHANGE COUPLING-CONSTANT INPARTIALLY DEUTERATED TRANSITION-METAL TRIHYDRIDE COMPLEXES
Authors: GELABERT R MORENO M LLUCH JM
Citation: R. Gelabert et al., ON THE UNEXPECTED ISOTOPE EFFECT ON THE EXCHANGE COUPLING-CONSTANT INPARTIALLY DEUTERATED TRANSITION-METAL TRIHYDRIDE COMPLEXES, Berichte der Bunsengesellschaft fur Physikalische Chemie, 102(3), 1998, pp. 354-358
EXPLANATION OF DEUTERIUM AND MUONIUM KINETIC ISOTOPE EFFECTS FOR HYDROGEN-ATOM ADDITION TO AN OLEFIN
Authors: VILLA J CORCHADO JC GONZALEZLAFONT A LLUCH JM TRUHLAR DG
Citation: J. Villa et al., EXPLANATION OF DEUTERIUM AND MUONIUM KINETIC ISOTOPE EFFECTS FOR HYDROGEN-ATOM ADDITION TO AN OLEFIN, Journal of the American Chemical Society, 120(46), 1998, pp. 12141-12142
TEMPERATURE-DEPENDENCE OF PROTON NMR CHEMICAL-SHIFT AS A CRITERION TOIDENTIFY LOW-BARRIER HYDROGEN-BONDS
Authors: GARCIAVILOCA M GELABERT R GONZALEZLAFONT A MORENO M LLUCH JM
Citation: M. Garciaviloca et al., TEMPERATURE-DEPENDENCE OF PROTON NMR CHEMICAL-SHIFT AS A CRITERION TOIDENTIFY LOW-BARRIER HYDROGEN-BONDS, Journal of the American Chemical Society, 120(39), 1998, pp. 10203-10209
EFFECT OF THE SPINNING MOTION OF THE DIHYDROGEN LIGAND ON THE PROPERTIES OF AN ELONGATED DIHYDROGEN COMPLEX - A THEORETICAL-STUDY OF THE OT-CENTER-DOT-CENTER-DOT-H)C1(H2PCH2CH2PH2)(2)](+) COMPLEX
Authors: GELABERT R MORENO M LLUCH JM LLEDOS A
Citation: R. Gelabert et al., EFFECT OF THE SPINNING MOTION OF THE DIHYDROGEN LIGAND ON THE PROPERTIES OF AN ELONGATED DIHYDROGEN COMPLEX - A THEORETICAL-STUDY OF THE OT-CENTER-DOT-CENTER-DOT-H)C1(H2PCH2CH2PH2)(2)](+) COMPLEX, Journal of the American Chemical Society, 120(32), 1998, pp. 8168-8176
ENTROPIC EFFECTS ON THE DYNAMICAL BOTTLENECK LOCATION AND TUNNELING CONTRIBUTIONS FOR C2H4-]C2H5 - VARIABLE SCALING OF EXTERNAL CORRELATION-ENERGY FOR ASSOCIATION REACTIONS(H)
Authors: VILLA J GONZALEZLAFONT A LLUCH JM TRUHLAR DG
Citation: J. Villa et al., ENTROPIC EFFECTS ON THE DYNAMICAL BOTTLENECK LOCATION AND TUNNELING CONTRIBUTIONS FOR C2H4-]C2H5 - VARIABLE SCALING OF EXTERNAL CORRELATION-ENERGY FOR ASSOCIATION REACTIONS(H), Journal of the American Chemical Society, 120(22), 1998, pp. 5559-5567
IS AN EXTREMELY LOW-FIELD PROTON SIGNAL IN THE NMR-SPECTRUM CONCLUSIVE EVIDENCE FOR A LOW-BARRIER HYDROGEN-BOND
Authors: GARCIAVILOCA M GELABERT R GONZALEZLAFONT A MORENO M LLUCH JM
Citation: M. Garciaviloca et al., IS AN EXTREMELY LOW-FIELD PROTON SIGNAL IN THE NMR-SPECTRUM CONCLUSIVE EVIDENCE FOR A LOW-BARRIER HYDROGEN-BOND, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(46), 1997, pp. 8727-8733
ON PK(A) MATCHING AS A REQUIREMENT TO FORM A LOW-BARRIER HYDROGEN-BOND - A THEORETICAL-STUDY IN GAS-PHASE
Authors: GARCIAVILOCA M GONZALEZLAFONT A LLUCH JM
Citation: M. Garciaviloca et al., ON PK(A) MATCHING AS A REQUIREMENT TO FORM A LOW-BARRIER HYDROGEN-BOND - A THEORETICAL-STUDY IN GAS-PHASE, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(21), 1997, pp. 3880-3886
DIHYDROGEN FORMATION IN A TRIHYDRIDE METALLOCENE AND ITS ELIMINATION,BOTH ASSISTED BY LEWIS-ACIDS - THE [CP(2)NBH(3)]+BH3 SYSTEM
Authors: CAMANYES S MASERAS F MORENO M LLEDOS A LLUCH JM BERTRAN J
Citation: S. Camanyes et al., DIHYDROGEN FORMATION IN A TRIHYDRIDE METALLOCENE AND ITS ELIMINATION,BOTH ASSISTED BY LEWIS-ACIDS - THE [CP(2)NBH(3)]+BH3 SYSTEM, Angewandte Chemie, International Edition in English, 36(3), 1997, pp. 265-266
STRUCTURE AND DYNAMICS OF LRHH-4 (L=CP, TP) SYSTEMS - A THEORETICAL-STUDY
Authors: GELABERT R MORENO M LLUCH JM LLEDOS A
Citation: R. Gelabert et al., STRUCTURE AND DYNAMICS OF LRHH-4 (L=CP, TP) SYSTEMS - A THEORETICAL-STUDY, Organometallics, 16(17), 1997, pp. 3805-3814
THEORETICAL-STUDY OF THE UNIMOLECULAR DISSOCIATION OF THE ACETONE CATION-RADICAL
Authors: CENO MD GONZALEZLAFONT A LLUCH JM BERTRAN J
Citation: Md. Ceno et al., THEORETICAL-STUDY OF THE UNIMOLECULAR DISSOCIATION OF THE ACETONE CATION-RADICAL, Molecular physics, 92(3), 1997, pp. 393-398
UNDERSTANDING THE ACTIVATION-ENERGY TRENDS FOR THE C2H4-]C2H4OH REACTION BY USING CANONICAL VARIATIONAL TRANSITION-STATE THEORY(OH)
Authors: VILLA J GONZALEZLAFONT A LLUCH JM CORCHADO JC ESPINOSAGARCIA J
Citation: J. Villa et al., UNDERSTANDING THE ACTIVATION-ENERGY TRENDS FOR THE C2H4-]C2H4OH REACTION BY USING CANONICAL VARIATIONAL TRANSITION-STATE THEORY(OH), The Journal of chemical physics, 107(18), 1997, pp. 7266-7274
ON THE PHOTOISOMERIZATION OF 5-HYDROXYTROPOLONE - AN AB-INITIO AND NUCLEAR WAVE-FUNCTION STUDY
Authors: PAZ JJ MORENO M LLUCH JM
Citation: Jj. Paz et al., ON THE PHOTOISOMERIZATION OF 5-HYDROXYTROPOLONE - AN AB-INITIO AND NUCLEAR WAVE-FUNCTION STUDY, The Journal of chemical physics, 107(16), 1997, pp. 6275-6282
ISOTOPE EFFECTS ON THE REACTION OF PROTON-TRANSFER TO BENZENE ANIONS IN ETHANOL
Authors: GELABERT R MORENO M LLUCH JM
Citation: R. Gelabert et al., ISOTOPE EFFECTS ON THE REACTION OF PROTON-TRANSFER TO BENZENE ANIONS IN ETHANOL, Canadian journal of chemistry, 75(9), 1997, pp. 1229-1233
THEORETICAL-STUDY OF THE LOW-BARRIER HYDROGEN-BOND IN THE HYDROGEN MALEATE ANION IN THE GAS-PHASE - COMPARISON WITH NORMAL HYDROGEN-BONDS
Authors: GARCIAVILOCA M GONZALEZLAFONT A LLUCH JM
Citation: M. Garciaviloca et al., THEORETICAL-STUDY OF THE LOW-BARRIER HYDROGEN-BOND IN THE HYDROGEN MALEATE ANION IN THE GAS-PHASE - COMPARISON WITH NORMAL HYDROGEN-BONDS, Journal of the American Chemical Society, 119(5), 1997, pp. 1081-1086
ELONGATED DIHYDROGEN COMPLEXES - A COMBINED ELECTRONIC DFT PLUS NUCLEAR-DYNAMICS STUDY OF THE -DOT-CENTER-DOT-CENTER-DOT-H)(C5H5)(H2PCH2PH2)](+) COMPLEX
Authors: GELABERT R MORENO M LLUCH JM LLEDOS A
Citation: R. Gelabert et al., ELONGATED DIHYDROGEN COMPLEXES - A COMBINED ELECTRONIC DFT PLUS NUCLEAR-DYNAMICS STUDY OF THE -DOT-CENTER-DOT-CENTER-DOT-H)(C5H5)(H2PCH2PH2)](+) COMPLEX, Journal of the American Chemical Society, 119(41), 1997, pp. 9840-9847
SYNTHESIS AND SPECTROSCOPIC PROPERTIES OF DIHYDROGEN ISOCYANIDE NIOBOCENE [NB(ETA(5)-C5H4SIME3)(2)(ETA(2)-H-2)(CNR)](- EXPERIMENTAL AND THEORETICAL-STUDY OF THE BLOCKED ROTATION OF A COORDINATED DIHYDROGEN() COMPLEXES )
Authors: ANTINOLO A CARRILLOHERMOSILLA F FAJARDO M GARCIAYUSTE S OTERO A CAMANYES S MASERAS F MORENO M LLEDOS A LLUCH JM
Citation: A. Antinolo et al., SYNTHESIS AND SPECTROSCOPIC PROPERTIES OF DIHYDROGEN ISOCYANIDE NIOBOCENE [NB(ETA(5)-C5H4SIME3)(2)(ETA(2)-H-2)(CNR)](- EXPERIMENTAL AND THEORETICAL-STUDY OF THE BLOCKED ROTATION OF A COORDINATED DIHYDROGEN() COMPLEXES ), Journal of the American Chemical Society, 119(26), 1997, pp. 6107-6114
THEORETICAL-STUDY OF THE MECHANISM OF CARBOXYPEPTIDASE-A INHIBITION BY ZINC IONS
Authors: ALVAREZSANTOS S GONZALEZLAFONT A LLUCH JM
Citation: S. Alvarezsantos et al., THEORETICAL-STUDY OF THE MECHANISM OF CARBOXYPEPTIDASE-A INHIBITION BY ZINC IONS, New journal of chemistry, 20(9), 1996, pp. 979-984
ALPHA-BOND CLEAVAGE UPON ELECTRONIC EXCITATION OF ACETYL-CHLORIDE - STUDY OF CI SINGLE SURFACES BY FULL GEOMETRY OPTIMIZATION
Authors: MARTIN X MORENO M LLUCH JM
Citation: X. Martin et al., ALPHA-BOND CLEAVAGE UPON ELECTRONIC EXCITATION OF ACETYL-CHLORIDE - STUDY OF CI SINGLE SURFACES BY FULL GEOMETRY OPTIMIZATION, Journal of the Chemical Society. Faraday transactions, 92(3), 1996, pp. 373-375
Risultati: 1-25 | 26-47