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1994 9 articles
J. Am. Chem. Soc. 1994, 116, 10117-10123
A MONTE-CARLO SIMULATION OF THE ELECTROCHEMICAL REDUCTION OF ALKYL-HALIDES IN WATER – ON THE VALIDITY OF MARCUS RELATIONSHIP
Victor Perez, Jose M. Lluch, Juan Bertran
Xxiind Fatipec Congress, Vol 2 1994
A THEORETICAL MODEL STUDY OF THE EPOXY SYSTEMS CURING MECHANISM
J Comput Chem 1994, 15, 125-131
APPLICABILITY OF THE WKB METHOD IN ASYMMETRIC DOUBLE WELLS WITH DEGENERATE AND NONDEGENERATE MINIMA
Ricard Gelabert, Miquel Moreno, José M. Lluch
Tetrahedron 1994, 50, 6689-6694
INTRAMOLECULAR HYDROGEN-BONDING IN PRIMARY HYDROXYL OF THYMINE 1-(1-DEOXY-BETA-D-PSICOFURANOSYL) NUCLEOSIDE
Xavier Martin, Miquel Moreno, José M. Lluch, Annie Grouiller
New Journal of Chemistry 1994
ON THE INTRAMOLECULAR PROTON TRANSFERS IN N,N’-BIS(SALICYLIDENE)-P-PHENYLENEDIAMINE
Journal of Molecular Liquids 1994, 60, 147-160
ON THE VALIDITY OF MARCUS RELATIONSHIP FOR DISSOCIATIVE ELECTRON-TRANSFER REACTIONS IN SOLUTION
Victor Pérez, José M. Lluch, Juan Bertrán
Can. J. Chem. 1994, 72, 2077-2083
ON THE WATER-PROMOTED MECHANISM OF PEPTIDE CLEAVAGE BY CARBOXYPEPTIDASE-A – A THEORETICAL-STUDY
Silvia Alvarez-Santos, Angels González Lafont, José M. Lluch, Baldomero Oliva, Francesc X. Avilés
J. Phys. Chem. 1994, 98, 7858-7861
THE ANOMALOUS ISOTOPE EFFECT FOR THE ADDITION OF PROTIUM AND MUONIUM TO PYRAZINE – A THEORETICAL-STUDY
Ricard Gelabert, Miquel Moreno, Jose M. Lluch
Abstracts of Papers of the American Chemical Society 1994
TRANSITION-STATE STRUCTURES – FROM GAS-PHASE TO SOLUTION
1993 7 articles
J. Phys. Chem. 1993, 97, 12186-12188
A CL-ALL-SINGLE-EXCITATIONS STUDY OF NORRISH TYPE-I PROCESS IN ACETYL-CHLORIDE
Xavier Martin, Miquel Moreno, Jose M. Lluch
J. Am. Chem. Soc. 1993, 115, 5861-5862
AB-INITIO CALCULATIONS OF THE QUANTUM-MECHANICAL HYDROGEN-EXCHANGE COUPLING IN THE [(C5H5)IR(PH3)H3]+ COMPLEX
Abdellah Jarid, Miquel Moreno, Agusti Lledos, Jose M. Lluch, Juan Bertran
J. Chem. Soc., Perkin Trans. 2 1993, 87-90
CARBON OXYGEN ALKYL ETHER FRAGMENTATION IN THE RADICAL-ANIONS OF PHENYL AND NITROPHENYL METHYL ETHERS – AN AM1 STUDY
Xavier Martin, Jorge Marquet, José M. Lluch
New Journal of Chemistry 1993
MONTE-CARLO SIMULATIONS OF THE TRIPOSITIVE LANTHANIDE IONS IN AQUEOUS-SOLUTION
J. Am. Chem. Soc. 1993, 115, 7806-7817
DIRECT DYNAMICS CALCULATION OF THE KINETIC ISOTOPE EFFECT FOR AN ORGANIC HYDROGEN-TRANSFER REACTION, INCLUDING CORNER-CUTTING TUNNELING IN 21 DIMENSIONS
Yi Ping Liu, Da Hong Lu, Angels Gonzalez Lafont, Donald G. Truhlar, Bruce C. Garrett
Abstracts of Papers of the American Chemical Society 1993
MODELING THE DYNAMICS OF CHEMICAL-REACTIONS – COMPARISON OF THEORY AND EXPERIMENT
Computer Physics Communications 1993, 75, 143-159
MORATE – A PROGRAM FOR DIRECT DYNAMICS CALCULATIONS OF CHEMICAL-REACTION RATES BY SEMIEMPIRICAL MOLECULAR-ORBITAL THEORY
Thanh N. Truong, Da-hong Lu, Gillian C. Lynch, Yi-Ping Liu, Vasilios S. Melissas, James J.P. Stewart, Rozeanne Steckler, Bruce C. Garrett, Alan D. Isaacson, Angels Gonzalez Lafont, Sachchida N. Rai, Gene C. Hancock, Tomi Joseph, Donald G. Truhlar
1992 15 articles
Chemical Physics 1992, 159, 99-107
A SEMICLASSICAL SIMULATION FOR TUNNELING DYNAMICS OF MALONALDEHYDE AND HYDROGENOXALATE ANION
Enric Bosch, Miquel Moreno, José M. Lluch
Chemical Physics 1992, 165, 41-46
ABINITIO STUDY OF THE NH3+OH REACTION
Xavier Giménez, Miquel Moreno, José M. Lluch
The Journal of Chemical Physics 1992, 97, 6469-6471
ABINITIO STUDY ON THE EFFECT OF ATTACHING A HYDROGEN MOLECULE TO THE (H5O2)+ ION CLUSTER
Enric Bosch, Miquel Moreno, José M. Lluch
Can. J. Chem. 1992, 70, 1640-1644
INTRAMOLECULAR HYDROGEN-BONDING IN RIBONUCLEOSIDE SUGAR HYDROXYLS – AN ABINITIO STUDY
Enric Bosch, Miquel Moreno, José M. Lluch
J Comput Chem 1992, 13, 1057-1065
MONTE-CARLO SIMULATION OF THE DIABATIC FREE-ENERGY CURVES FOR A DISSOCIATIVE ELECTRON-TRANSFER REACTION IN A POLAR-SOLVENT
Victor Pérez, José M. Lluch, Juan Bertrán
Journal of Molecular Structure-Theochem 1992
ON THE USE OF DIFFUSE FUNCTIONS FOR DESCRIBING DISSOCIATIVE ELECTRON-TRANSFER REACTIONS
J. Chem. Soc., Faraday Trans. 1992, 88, 3537-3540
PREFERENTIAL SOLVATION OF CL- IN BINARY EQUIMOLECULAR WATER-METHANOL MIXTURES – A MONTE-CARLO SIMULATION
Sebastián Galera, José M. Lluch, Antonio Oliva, Juan Bertrán
J. Chem. Soc., Perkin Trans. 2 1992, 1621-1624
THE MECHANISM OF EXCHANGE OF INTRAMOLECULARLY HYDROGEN-BONDED PROTONS IN A DIAMIDE
Angels González Lafont, José M. Lluch
Can. J. Chem. 1992, 70, 100-106
THE ROLE OF COUPLING IN INTRAMOLECULAR PROTON-TRANSFER REACTIONS – THE HYDROGEN OXALATE ANION AS AN EXAMPLE
Enric Bosch, Miquel Moreno, José María Lluch
Chemical Physics Letters 1992, 196, 73-78
THE USE OF OPTIMIZED TUNNELING PATHS WITHIN A MODEL BASED ON CLASSICAL TRAJECTORIES
Enric Bosch, Miquel Moreno, José M. Lluch
J. Am. Chem. Soc. 1992, 114, 2072-2076
TUNNELING DYNAMICS IN ISOTOPICALLY SUBSTITUTED MALONALDEHYDE – COMPARISON BETWEEN SYMMETRICAL AND ASYMMETRIC SPECIES
Enric Bosch, Miquel Moreno, Jose M. Lluch
Abstracts of Papers of the American Chemical Society 1992
DIRECT DYNAMICS CALCULATIONS WITH NDDO MOLECULAR-ORBITAL THEORY
Abstracts of Papers of the American Chemical Society 1992
TEMPERATURE, KINETIC-ENERGY, AND ISOTOPE DEPENDENCES OF RATE CONSTANTS FOR THE REACTION OF CL- WITH CH(D)3BR
Acs Symposium Series 1992
VARIATIONAL TRANSITION-STATE THEORY WITH MULTIDIMENSIONAL, SEMICLASSICAL, GROUND-STATE TRANSMISSION COEFFICIENTS – APPLICATIONS TO SECONDARY DEUTERIUM KINETIC ISOTOPE EFFECTS IN REACTIONS INVOLVING METHANE AND CHLOROMETHANE
J. Am. Chem. Soc. 1992, 114, 9576-9583
DISSOCIATIVE ELECTRON-TRANSFER – ABINITIO STUDY OF THE CARBON HALOGEN BOND REDUCTIVE CLEAVAGE IN METHYL AND PERFLUOROMETHYL HALIDES – ROLE OF THE SOLVENT
Juan Bertran, Iluminada Gallardo, Miquel Moreno, Jean Michel Saveant
1991 11 articles
J Comput Chem 1991, 12, 1165-1171
A MONTE-CARLO SIMULATION OF FREE-ENERGY RELATIONSHIPS FOR THE ELECTRON-TRANSFER REACTION BETWEEN FE+ AND FE2+ IN WATER
Angels González‐Lafont, José M. Lluch, Antonio Oliva, Juan Bertrán
New Journal of Chemistry 1991
ABINITIO STUDY OF THE REACTION BETWEEN CL4MO = CH2 AND ETHYLENE
Theochem-Journal of Molecular Structure 1991
ABINITIO STUDY OF THE REACTION BETWEEN CL4W=CH2 AND ETHYLENE
The Journal of Chemical Physics 1991, 94, 4352-4355
AN ABINITIO STUDY OF THE COLLINEAR REACTION OF FE+(4F) AND FE+(6D) WITH H-2
M. Sodupe, J. M. Lluch, A. Oliva, F. Illas, J. Rubio
Anales De Quimica 1991
STRUCTURE-REACTIVITY RELATIONSHIP IN ANTIAROMATIC ANNULENONES – THEORETIC CALCULATIONS AND EMPIRIC RESULTS
J. Am. Chem. Soc. 1991, 113, 8970-8972
USE OF INTRAMOLECULAR COULOMBIC INTERACTIONS TO ACHIEVE IMPOSSIBLE REACTIONS – PHOTOCHEMICAL CLEAVAGE OF 4-NITROPHENYL ETHERS
Eduard Cayon, Jorge Marquet, Jose M. Lluch, Xavier Martin
J. Phys. Chem. 1991, 95, 4618-4627
DIRECT DYNAMICS CALCULATIONS WITH NEGLECT OF DIATOMIC DIFFERENTIAL-OVERLAP MOLECULAR-ORBITAL THEORY WITH SPECIFIC REACTION PARAMETERS
Angels Gonzalez Lafont, Thanh N. Truong, Donald G. Truhlar
The Journal of Chemical Physics 1991, 95, 8875-8894
INTERPOLATED VARIATIONAL TRANSITION-STATE THEORY – PRACTICAL METHODS FOR ESTIMATING VARIATIONAL TRANSITION-STATE PROPERTIES AND TUNNELING CONTRIBUTIONS TO CHEMICAL-REACTION RATES FROM ELECTRONIC-STRUCTURE CALCULATIONS
Angels Gonzalez Lafont, Thanh N. Truong, Donald G. Truhlar
The Journal of Chemical Physics 1991, 94, 5544-5558
MOLECULAR MODELING OF SOLVATION – CL-(D2O)
Xin Gui Zhao, Angels Gonzalez Lafont, Donald G. Truhlar, Rozeanne Steckler
J. Am. Chem. Soc. 1991, 113, 9404-9405
TEMPERATURE-DEPENDENCE OF THE KINETIC ISOTOPE EFFECT FOR A GAS-PHASE SN2 REACTION – CL- + CH3BR
A. A. Viggiano, John Paschkewitz, Robert A. Morris, John F. Paulson, Angels Gonzalez Lafont, Donald G. Truhlar
J. Chem. Soc., Perkin Trans. 2 1991, 1437-1443
THEORETICAL-STUDY OF THE OXIDATION MECHANISM OF AROMATIC-AMINES
Daniel Larumbe, Miquel Moreno, Iluminada Gallardo, Juan Bertrán, Claude P. Andrieux
1990 11 articles
The Journal of Chemical Physics 1990, 92, 2478-2480
ABINITIO STUDY OF THE GROUND AND LOW-LYING STATES OF FEH
M. Sodupe, J. M. Lluch, A. Oliva, F. Illas, J. Rubio
The Journal of Chemical Physics 1990, 93, 5685-5692
BIDIMENSIONAL TUNNELING DYNAMICS OF MALONALDEHYDE AND HYDROGENOXALATE ANION – A COMPARATIVE-STUDY
Enric Bosch, Miquel Moreno, José M. Lluch, Juan Bertrán
J. Chem. Soc., Faraday Trans. 1990, 86, 241-245
CANONICAL VARIATIONAL TRANSITION-STATE COMPARATIVE-STUDY FOR LI+ + H2O-][LI.(H2O)]+, NA+ + H2O-][NAT.(H2O)]+, K+ + H2O-][K+.(H2O)]+ ASSOCIATION REACTIONS
Miquel Moreno, José M. Lluch, Juan Bertrán
Chemical Physics 1990, 148, 77-83
COMPARISON BETWEEN INTRAMOLECULAR PROTON TRANSFERS INVOLVING THE CARBOXYLATE AND ALKOXIDE GROUPS
Enric Bosch, Miquel Moreno, José M. Lluch, Juan Bertrán
Theochem-Journal of Molecular Structure 1990
MNDO STUDY OF THE RADICAL-ADDITION OF HYDROGEN HALIDES TO ETHYLENE AND PROPENE
J. Org. Chem. 1990, 55, 3303-3310
ON THE REGIOSELECTIVITY OF 4-NITROANISOLE PHOTOSUBSTITUTION WITH PRIMARY AMINES – A MECHANISTIC AND THEORETICAL-STUDY
Albert Cantos, Jorge Marquet, Marcial Moreno-Manas, Angels Gonzalez Lafont, Jose M. Lluch, Juan Bertran
Can. J. Chem. 1990, 68, 666-673
REACTION-MECHANISM OF 1,2-HYDROGEN MIGRATION OF HYDROGEN-PEROXIDE
Enric Bosch, José M. Lluch, Juan Bertrán
J. Am. Chem. Soc. 1990, 112, 3868-3874
SYMMETRIC INTRAMOLECULAR PROTON TRANSFERS BETWEEN OXYGEN-ATOMS IN ANIONIC SYSTEMS – AN ABINITIO STUDY
Enric Bosch, Jose M. Lluch, Juan Bertran
Chemical Physics 1990, 141, 379-392
THE ROLE OF MANY-BODY INTERACTIONS IN THE STABILITY OF HYDRATED CU-2+ CLUSTERS
M.Natália D.S. Cordeiro, José A.N.F. Gomes, Angels González Lafont, José Maria Lluch, Juan Bertrán
Abstracts of Papers of the American Chemical Society 1990
DIRECT DYNAMICS OF SN2 REACTIONS USING VARIATIONAL TRANSITION-STATE THEORY AND SEMIEMPIRICAL MOLECULAR-ORBITAL THEORIES
Chemical Physics Letters 1990, 171, 475-479
ON THE TAUTOMERIZATION REACTION 2-PYRIDONE-REVERSIBLE-2-HYDROXYPYRIDINE – AN ABINITIO STUDY
Miquel Moreno, William H. Miller
1989 8 articles
J. Chem. Soc., Faraday Trans. 1 1989, 85, 1207
EFFECT OF SOLVENT FLUCTUATIONS IN THE ELECTRON-TRANSFER PROCESS BETWEEN 2 FE+ IONS
Angels González Lafont, José M. Lluch, Antonio Oliva, Juan Bertrán
The Journal of Chemical Physics 1989, 90, 6436-6442
GROUND AND LOW-LYING STATES OF FEH+ AS DERIVED FROM ABINITIO SELF-CONSISTENT FIELD AND CONFIGURATION-INTERACTION CALCULATIONS
M. Sodupe, J. M. Lluch, A. Oliva, F. Illas, J. Rubio
Chemical Physics Letters 1989, 160, 543-548
INTRINSIC REACTION COORDINATE CALCULATIONS FOR REACTION PATHS POSSESSING BRANCHING POINTS
Enric Bosch, Miquel Moreno, José M. Lluch, Juan Bertrán
J. Phys. Chem. 1989, 93, 4677-4682
ON CONSTRAINING SOLVENT MOLECULE DISPLACEMENTS IN ELECTRON-TRANSFER REACTIONS – A CRITICAL DISCUSSION
A. Gonzalez Lafont, J. M. Lluch, A. Oliva, J. Bertran
J. Am. Chem. Soc. 1989, 111, 829-835
THEORETICAL-STUDY OF SOLVATION EFFECTS ON CHEMICAL-REACTIONS – A COMBINED QUANTUM CHEMICAL MONTE-CARLO STUDY OF THE MEYER-SCHUSTER REACTION-MECHANISM IN WATER
Orlando Tapia, J. M. Lluch, R. Cardenas, J. Andres
Organometallics 1989, 8, 1837-1841
THEORETICAL-STUDY OF THE CONFORMATIONAL PREFERENCES IN THE CL4W=CH2 COMPLEX
Mariona Sodupe, Jose M. Lluch, Antonio Oliva, Juan Bertran
J. Org. Chem. 1989, 54, 5487-5491
A MOLECULAR-ORBITAL STUDY OF PHENYLCARBENE AND DIPHENYLCARBENE
J. J. Dannenberg, Laura K. Vinson, M. Moreno, J. Bertran
J. Chem. Soc., Perkin Trans. 2 1989, 2017-2021
ELECTRONIC REDUCTION OF HALOAROMATIC COMPOUNDS – A THEORETICAL-STUDY
Miquel Moreno, Iluminada Gallardo, Juan Bertrán
1988 13 articles
Tetrahedron 1988, 44, 7621-7625
A THEORETICAL-STUDY OF HYDROGEN-ATOM ABSTRACTION BY METHYL RADICAL
J.M Lluch, J Bertran, J.J Dannenberg
Theochem-Journal of Molecular Structure 1988
A THEORETICAL-STUDY OF THE REACTION OF FE+(6D) WITH H-2
Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1988
ABINITIO STUDY OF THE MECHANISM OF THE EXCHANGE-REACTION H+CH3F
Theochem-Journal of Molecular Structure 1988
AN AM1 STUDY OF THE PREFERENTIAL SOLVATION OF AMMONIUM ION IN AMMONIA WATER MIXTURES
Int J of Quantum Chemistry 1988, 33, 77-85
ANALYTICAL POTENTIALS FROM ABINITIO CALCULATIONS FOR THE FE+-H2O AND FE-DEGREES-H2O SYSTEMS
A. González‐Lafont, J. M. Lluch, A. Oliva, J. Bertrán
Revista Portuguesa de Química 1988
An interaction potential for the Cu0 – H2O system. Application to a Monte Carlo simulation
Spectrochimica Acta Part A: Molecular Spectroscopy 1988, 44, 1427-1434
EXCITED-STATES AND ELECTRONIC-SPECTRA OF MONOSUBSTITUTED BENZENES – AN AM1 STUDY
A. González Lafont, J.M. Lluch, J. Bertrán, J. Marquet
J Comput Chem 1988, 9, 819-826
HYDRATION OF FE+ – A MONTE-CARLO SIMULATION OF WATER CLUSTERS AND OF A DILUTE AQUEOUS-SOLUTION
A. González‐Lafont, J. M. Lluch, A. Oliva, J. Bertrán
J. Phys. Chem. 1988, 92, 4180-4184
REACTIONS OF SINGLET AND TRIPLET METHYLENE WITH A C-H BOND OF ETHYLENE – AN ABINITIO STUDY
Miquel Moreno, Jose M. Lluch, Antonio Oliva, Juan Bertran
Revista Portuguesa de Química 1988
Solvation effects on chemical reactions: From quantum chemistry to statistical mechanical simulations
J. Chem. Soc., Faraday Trans. 2 1988, 84, 693-704
THE CU+-H2O INTERACTION POTENTIAL AND ITS APPLICATION TO THE STUDY OF [CU(H2O)N]+ CLUSTERS AT DIFFERENT TEMPERATURES
M. Natália, D. S. Cordeiro, José A. N. F. Gomes, Angels Gonzàlez-Lafont, José Maria Lluch, António Oliva, Juan Bertrán
Theochem-Journal of Molecular Structure 1988
THE REACTIVITY OF TRIPLET CARBENES – AN ABINITIO STUDY
Theochem-Journal of Molecular Structure 1988
THEORETICAL-STUDY OF THE ADDITION OF BROMINE ATOMS TO MONOSUBSTITUTED AND DISUBSTITUTED-DERIVATIVES OF ETHYLENE
1987 8 articles
Chemical Physics 1987, 111, 241-247
A MONTE-CARLO SIMULATION OF FE-2+ AQUEOUS SOLVATION
A. González Lafont, J.M. Lluch, A. Oliva, J. Bertrán
Can. J. Chem. 1987, 65, 1995-1999
A THEORETICAL INSIGHT INTO THE INSERTION REACTION OF SINGLET METHYLENE TO THE HYDROGEN MOLECULE
M. Ortega, J. M. Lluch, A. Oliva, J. Bertran
Journal De Chimie Physique Et De Physico-Chimie Biologique 1987
AN ABINITIO STUDY OF HYDROGEN ABSTRACTION REACTIONS BY FLUORINE AND CHLORINE ATOMS
J. Chem. Soc., Perkin Trans. 2 1987, 211-213
HYDROGEN ABSTRACTION FROM METHANE AND ITS FLUORO DERIVATIVES BY METHYL RADICALS
Emma Wünsch, José M. Lluch, Antonio Oliva, Juan Bertrán
Can. J. Chem. 1987, 65, 2774-2778
THE EFFECT OF ELECTRON-PAIR DONOR SOLVENTS ON METHYLENE REACTIVITY
Miquel Moreno, José M. Lluch, Antonio Oliva, Juan Bertrán
Tetrahedron 1987, 43, 351-360
THE NUCLEOPHILIC AROMATIC PHOTOSUBSTITUTIONS OF 4,5-DINITROVERATROLE WITH AMINES – PHOTOREDUCTIONS OF AROMATIC DINITROCOMPOUNDS
Jorge Marquet, Marcial Moreno-Mañas, Adelina Vallribera, Albert Virgili, Joan Bertran, Angels Gonzalez Lafont, Jose MXXX Lluch
Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1987
THEORETICAL INTERPRETATION OF THE SOLVENT EFFECT ON THE BASICITY OF 4-SUBSTITUTED PYRIDINES
Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 1987, 219, 197-208
ON THE ELECTROREDUCTION MECHANISM OF HALOBENZENES .1. A QUANTUM CHEMICAL APPROACH
Juan Casado, Iluminada Gallardo, Miquel Moreno
1986 5 articles
Int J of Quantum Chemistry 1986, 30, 663-670
AN INTERMOLECULAR POTENTIAL FUNCTION FOR THE FE(II)-H2O SYSTEM FROM ABINITIO CALCULATIONS
A. Gonzàlez‐Lafont, J. M. Lluch, A. Oliva, J. Bertrán
Studia Chemica 1986
Estudio teórico de la reactividad de los carbenos
Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1986
THE CORRELATION-ENERGY AND THE REACTION-MECHANISM OF 1,3-DIPOLAR CYCLOADDITIONS
Int J of Quantum Chemistry 1986, 29, 1373-1382
THEORETICAL-STUDY OF SEVERAL FE(H2O)N2+ CLUSTERS AT DIFFERENT TEMPERATURES
A. Gonzáalez‐Lafont, J. M. Lluch, A. Oliva, J. Bertrágn
J. Chem. Soc., Perkin Trans. 2 1986, 183
THEORETICAL-STUDY OF THE DEPENDENCE ON SUBSTRATE OF THE REACTIVITY OF CARBENES
Miguel Moreno, Jos� M. Lluch, Antonio Oliva, Juan Bertran
1985 4 articles
Butlletí de la Societat Catalana de Ciències 1985
El dissolvent, medi o reactiu?
The Journal of Chemical Physics 1985, 83, 3970-3982
SOLVENT EFFECTS ON CHEMICAL-REACTION PROFILES .1. MONTE-CARLO SIMULATION OF HYDRATION EFFECTS ON QUANTUM CHEMICALLY CALCULATED STATIONARY STRUCTURES
O. Tapia, J. M. Lluch
J. Chem. Soc., Perkin Trans. 2 1985, 131-134
THE LOCATION OF TRANSITION-STATES FOR THE ADDITION OF SINGLET METHYLENE TO SUBSTITUTED ETHYLENES
Miguel Moreno, José M. Lluch, Antonio Oliva, Juan Bertrán
Chemical Physics 1985, 100, 33-37
THE REACTIVITY OF SINGLET CARBENES – AN ABINITIO STUDY
Miquel Moreno, José M. Lluch, Antonio Oliva, Juan Bertrán
1984 7 articles
Theochem-Journal of Molecular Structure 1984
ABINITIO STUDY OF THE SOLVENT EFFECT ON THE BASICITY OF METHYLAMINES
Tetrahedron Letters 1984, 25, 4147-4150
NITROPHENYL ETHERS AS POSSIBLE PHOTOAFFINITY LABELS – THE NUCLEOPHILIC AROMATIC PHOTOSUBSTITUTION REVISITED
J. Cerveló, M. Figueredo, J. Marquet, M. Moreno-Manas, J. Bertrán, J.M. Lluch
Chemical Physics Letters 1984, 106, 232-236
SOLVENT EFFECT IN THE WALDEN INVERSION REACTIONS
J. Jaume, J.M. Lluch, A. Oliva, J. Bertrán
Journal of Molecular Structure: THEOCHEM 1984, 107, 227-232
THE MECHANISM OF THE METHYLENE ADDITION TO ETHYLENE
M. Moreno, J.M. Lluch, A. Oliva, J. Bertran
Comptes Rendus De L Academie Des Sciences Serie Ii 1984
THE MIGRATION OF SOLVENT MOLECULES IN NUCLEOPHILE SUBSTITUTION-REACTIONS
Corrosion Science 1984, 24, 929-933
THE USE OF QUANTUM-MECHANICS CALCULATIONS FOR THE STUDY OF CORROSION-INHIBITORS
J.M. Costa, J.M. Lluch
Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1984
THEORETICAL-STUDY OF THE 1,3-DIPOLAR CYCLO-ADDITIONS OF NITRILE YLIDES
1983 2 articles
Chemical Physics Letters 1983, 102, 317-320
THE EFFECT OF THE CORRELATION-ENERGY ON THE MECHANISM OF THE DIELS-ALDER REACTION
M. Ortega, A. Oliva, J.M. Lluch, J. Bertrán
Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1983
THEORETICAL-STUDY OF THE CYCLOADDITION OF CARBONYL YLIDE TO ACETYLENE
1982 2 articles
J. Chem. Soc., Perkin Trans. 2 1982, 1419-1423
METHODOLOGICAL STRATEGY IN LOCATING TRANSITION-STATES – CYCLIZATION OF THE CARBONYL YLIDE CH2=O+-CH2- AND ITS CYCLOADDITION TO ETHYLENE
José M. Lluch, Juan Bertrán
Tetrahedron 1982, 38, 1847-1852
THEORETICAL INTERPRETATION OF EXPERIMENTAL-DATA ON 1,3-DIPOLAR CYCLO-ADDITIONS
J.M. Lluch, J. Bertrán
1979 2 articles
Journal De Chimie Physique Et De Physico-Chimie Biologique 1979
THEORETICAL-STUDY OF CYCLOADDITION OF YLIDES ON ETHYLENE
Tetrahedron 1979, 35, 2601-2606
THEORETICAL-STUDY OF THE MECHANISM OF THE 1,3-DIPOLAR CYCLOADDITIONS
J.M. Lluch, J. Bertrán