Josep Maria Lluch Lopez – MolBioMed

Emeritus Professor

José Maria Lluch López was born in Barcelona in 1955. Graduated in Chemical Sciences and Doctor in Chemical Sciences from the Universitat Autònoma de Barcelona (UAB) in 1977 and 1981, respectively. University professor at the UAB in 1982. Full professor of Physical Chemistry at the Department of Chemistry at the UAB since 1990. Head of the Department of Chemistry of the UAB (1992-1996 and 2009-2013) and the Rector’s Delegate for Academic Affairs and Affiliated Centers of the UAB (2000-2002). He has supervised 32 Doctoral Theses. He has published 335 research papers so far. Within the field of Theoretical Chemistry, he has been employing for many years different dynamical approximations to analyze multiple (structural, spectroscopic, kinetic and dynamic) phenomena in several areas of Chemistry that can only be explained considering both the electronic and the nuclear motions. Starting from the Born-Oppenheimer approximation, he has dealt with the dynamic problem through Quantum Mechanics using two equivalent, time-dependent and time-independent, pathways. He has introduced simplifications that lead to semiclassical methods or even Classical Dynamics. Under certain conditions, he has replaced the strictly dynamic treatment by the Variational Transition State Theory (VTST), with all its numerous variants. He has worked on polyhydride and dihydrogen complexes of transition, fast chemical reactions in excited electronic states, the mechanism and kinetics of many reactions of Atmospheric Chemistry (studying rate constants, negative activation energies, kinetic isotope effects), theoretical characterization of low-barrier hydrogen bonds…

For the last 20 years he has been applying the methods of Theoretical Chemistry (Quantum Chemistry, Statistical Mechanics and Biomolecular Simulations), conveniently adapted, to problems of Molecular Biology, especially combining QM/MM calculations with dynamic methods to study enzyme catalysis (mechanism, rate constants and kinetic isotope effects using VTST, including multidimensional tunneling corrections in the presence of the complete protein environment) and photobiological processes. Currently, he is focused on core problems of the Biotechnology and Pharmaceutical industries. His two general objectives are the design (and the design of their biocatalytic production in some cases) of two different kinds of drugs that can play an especially important role in the control and treatment of several life-threatening human diseases: Drugs related to lipoxygenases and cyclooxygenases for inflammatory-based diseases, and photoswitchable drugs. In particular, he is trying to develop innovative ways to rationally design new pharmacological (and photopharmacological) treatments of cancer, considered as an inflammation-based human disease, with spatial and temporal resolution and, hence, without damaging side effects.

His main hobbies are reading and playing sports, especially athletics.

Latest publications

Protein Science 2026, 35, e70625

Omega‐3 DHA as a blank canvas: A molecular approximation to how lipid mediators modulate LGR6 in inflammation resolution

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J. Am. Chem. Soc. 2026, 148, 19226-19237

Photoswitchable COX-2-Selective Inhibitors as Light-Regulated Anti-Inflammatory Agents

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Protein Science 2025, 34, e70001

First‐principles simulations of the fluorescence modulation of a COX‐2‐specific fluorogenic probe upon protein dimerization for cancer discrimination

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All publications 319 articles

See all the group’s publications →

Regio- and stereospecificity of arachidonic acid oxygenation catalyzed by Leu597 mutants of rabbit 15-lipoxygenase. A quantum mechanics/molecular mechanics study — Febs Journal 2014

Unraveling How Enzymes Can Use Bulky Residues To Drive Site-Selective C-H Activation: The Case of Mammalian Lipoxygenases Catalyzing Arachidonic Acid Oxidation — ACS Catal. 2014, 4, 4351-4363

2013

A theoretical study of the photochemistry of indigo in its neutral and dianionic (leucoindigo) forms — Phys. Chem. Chem. Phys. 2013, 15, 20236

A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein — Theor Chem Acc 2013, 132, 1327

An Insight into the Regiospecificity of Linoleic Acid Peroxidation Catalyzed by Mammalian 15-Lipoxygenases — J. Phys. Chem. B 2013, 117, 3747-3754

How Does the Environment Affect the Absorption Spectrum of the Fluorescent Protein mKeima? — J. Chem. Theory Comput. 2013, 9, 1731-1742

On the Regio- and Stereospecificity of Arachidonic Acid Peroxidation Catalyzed by Mammalian 15-Lypoxygenases: A Combined Molecular Dynamics and QM/MM Study — ChemPhysChem 2013, 14, 3777-3787

On the regiospecificity of hydroperoxidation of fatty acids by mammalian lipoxygenases — Febs Journal 2013

Substrate-Assisted and Nucleophilically Assisted Catalysis in Bovine alpha 1,3-Galactosyltransferase. Mechanistic Implications for Retaining Glycosyltransferases — J. Am. Chem. Soc. 2013, 135, 7053-7063

2012

Essential role of glutamate 317 in galactosyl transfer by alpha 3GalT: a computational study — Carbohydrate Research 2012, 356, 204-208

Influence of the enzyme phosphorylation state and the substrate on PKA enzyme dynamics — Biophysical Chemistry 2012, 161, 17-28

Ligand-induced formation of transient dimers of mammalian 12/15-lipoxygenase: A key to allosteric behavior of this class of enzymes? — Proteins 2012, 80, 703-712

Peek at the Potential Energy Surfaces of the LSSmKate1 and LSSmKate2 Proteins — J. Phys. Chem. B 2012, 116, 14302-14310

Retaining Glycosyltransferase Mechanism Studied by QM/MM Methods: Lipopolysaccharyl-alpha-1,4-galactosyltransferase C Transfers alpha-Galactose via an Oxocarbenium Ion-like Transition State — J. Am. Chem. Soc. 2012, 134, 4743-4752

Theoretical Analysis of the Catalytic Mechanism of Helicobacter pylori Glutamate Racemase — J. Phys. Chem. B 2012, 116, 12406-12414

Theoretical Study of the Mechanism of the Hydride Transfer between Ferredoxin-NADP(+) Reductase and NADP(+): The Role of Tyr303 — J. Am. Chem. Soc. 2012, 134, 20544-20553

2011

A QM/MM study of the phosphoryl transfer to the Kemptide substrate catalyzed by protein kinase A. The effect of the phosphorylation state of the protein on the mechanism — Phys. Chem. Chem. Phys. 2011, 13, 530-539

A method to compute probability current in generic coordinates — The Journal of Chemical Physics 2011, 134, 074115

A theoretical study of the DMS center dot OH scavenging reaction by OH. Its relevance in DMSO formation — Computational and Theoretical Chemistry 2011, 965, 249-258

A variational transition state theory description of periselectivity effects on cycloadditions of ketenes with cyclopentadiene — Theor Chem Acc 2011, 128, 569-577

Photo-deactivation pathways of a double H-bonded photochromic Schiff base investigated by combined theoretical calculations and experimental time-resolved studies — Phys. Chem. Chem. Phys. 2011, 13, 14960

Substrate binding to mammalian 15-lipoxygenase — J Comput Aided Mol Des 2011, 25, 825-835

Variational Transition-State Theory Study of the Rate Constant of the DMS center dot OH Scavenging Reaction by O-2 — J Comput Chem 2011, 32, 2104-2118

2010

Bipyridyl Derivatives as Photomemory Devices: A Comparative Electronic-Structure Study — Chemistry A European J 2010, 16, 6693-6703

Canonical Variational Transition-State Theory Study of the CF3CHFCH2F + OH Reaction — J. Phys. Chem. A 2010, 114, 2768-2777

Insights into the Mechanism of Binding of Arachidonic Acid to Mammalian 15-Lipoxygenases — J. Phys. Chem. B 2010, 114, 7037-7046

Mechanism of the Hydride Transfer between Anabaena Tyr303Ser FNRrd/FNRox and NADP(+)/H. A Combined Pre-Steady-State Kinetic/Ensemble-Averaged Transition-State Theory with Multidimensional Tunneling Study — J. Phys. Chem. B 2010, 114, 3368-3379

Modulating the Photochemistry of Bipyridylic Compounds by Symmetric Substitutions — ChemPhysChem 2010, 11, 3696-3703

2009

A Theoretical Assessment of Factors Causing Different Molecular Volumes in Isotopologues — J. Phys. Chem. A 2009, 113, 14161-14169

Benchmark calculations on models of the phosphoryl transfer reaction catalyzed by protein kinase A — Theor Chem Acc 2009, 124, 197-215

Formation Pathways of DMSO from DMS-OH in the Presence of O-2 and NOx: A Theoretical Study — J Comput Chem 2009, 30, 173-182

Formation Pathways of DMSO2 in the Addition Channel of the OH-Initiated DMS Oxidation: A Theoretical Study — J Comput Chem 2009, 30, 1477-1489

Formation pathways of CH3SOH from CH3S(OH)CH3 in the presence of O-2: a theoretical study — Theor Chem Acc 2009, 123, 93-103

How the Substrate D-Glutamate Drives the Catalytic Action of Bacillus subtilis Glutamate Racemase — J. Am. Chem. Soc. 2009, 131, 3509-3521

The 65th birthday of Professor Santiago Olivella Nello — Theor Chem Acc 2009, 123, 1-2

The effect of electron-withdrawing groups in the fragmentation of the radical anions of benzyl phenyl ethers — Journal of Molecular Structure: THEOCHEM 2009, 913, 228-235

2008

A potential energy function for heterogeneous proton-wires. Ground end photoactive states of the proton-wire in the green fluorescent protein — J. Chem. Theory Comput. 2008, 4, 1138-1150

Canonical variational transition-state theory study of the CF3CH2CH3+OH reaction — J. Phys. Chem. B 2008, 112, 328-335

Electronic-structure and quantum dynamical study of the photochromism of the aromatic Schiff base salicylideneaniline — The Journal of Chemical Physics 2008, 129, 214308

Exploring the Effects of Intramolecular Vibrational Energy Redistribution on the Operation of the Proton Wire in Green Fluorescent Protein — J. Phys. Chem. B 2008, 112, 13443-13452

Operation of the proton wire in green fluorescent protein. A quantum dynamics simulation — J. Phys. Chem. B 2008, 112, 5500-5511

Study of the photochemical properties and conical intersections of [2,2′-bipyridyl]-3-amine-3′-ol — ChemPhysChem 2008, 9, 2068-2076

2007

A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1 — J Comput Chem 2007, 28, 997-1005

A comparative study on the photochemistry of two bipyridyl derivatives: [2,2 ‘-bipyridyl]-3,3 ‘-diamine and [2,2 ‘-bipyridyl]-3,3 ‘-diol — ChemPhysChem 2007, 8, 1199-1206

Comparative study of the prereactive protein kinase A Michaelis complex with Kemptide substrate — J Comput Aided Mol Des 2007, 21, 603-615

Electronic and quantum dynamical insight into the ultrafast proton transfer of 1-hydroxy-2-acetonaphthone — The Journal of Chemical Physics 2007, 127, 084318

Kinetic study on the reaction of OH radical with dimethyl sulfide in the absence of oxygen — ChemPhysChem 2007, 8, 255-263

Methanesulfinic acid reaction with OH: Mechanism, rate constants, and atmospheric implications — J. Phys. Chem. A 2007, 111, 7825-7832

Methyl vinyl ketone plus OH and methacrolein plus OH oxidation reactions: A master equation analysis of the pressure- and temperature-dependent rate constants — Chemistry A European J 2007, 13, 1180-1190

New insights into the reaction mechanism catalyzed by the glutamate racemase enzyme: PH titration curves and classical molecular dynamics simulations — J. Phys. Chem. B 2007, 111, 2385-2397

Secondary kinetic isotope effect on the photoenolization of triplet O-methylanthrones. A microcanonical transition state theory calculation — J. Phys. Chem. A 2007, 111, 10090-10097

Theoretical modeling of hydroxyl-radical-induced lipid peroxidation reactions — J. Phys. Chem. B 2007, 111, 5684-5693

Tunneling in green tea: Understanding the antioxidant activity of catechol-containing compounds. A variational transition-state theory study — J. Am. Chem. Soc. 2007, 129, 5846-5854

2006

A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase — J. Am. Chem. Soc. 2006, 128, 16851-16863

Charge-transfer pi pi* excited state in the 7-azaindole dimer. A hybrid configuration interactions singles/time-dependent density functional theory description — J. Phys. Chem. A 2006, 110, 1145-1151

Enzyme dynamics and tunneling enhanced by compression in the hydrogen abstraction catalyzed by soybean lipoxygenase-1 — J. Phys. Chem. B 2006, 110, 24708-24719

Molecular modeling of the kinetic isotope effect on the intramolecular hydrogen atom transfer in triplet 6,9-dimethylbenzosuberone — Chemical Physics 2006, 328, 410-420

On the intramolecular proton transfer of 3-hydroxyflavone in the first singlet excited state: A theoretical study — Chemical Physics 2006, 325, 243-250

On the ionization state of the substrate in the active site of glutamate racemase. A QM/MM study about the importance of being zwitterionic — J. Phys. Chem. A 2006, 110, 717-725

Potential energy landscape of the photoinduced multiple proton-transfer process in the green fluorescent protein: Classical molecular dynamics and multiconfigurational electronic structure calculations — J. Am. Chem. Soc. 2006, 128, 3564-3574

Searching for saddle points by using the nudged elastic band method: An implementation for gas-phase systems — J. Chem. Theory Comput. 2006, 2, 895-904

Theoretical study on the excited-state intramolecular proton transfer in the aromatic Schiff base salicylidene methylamine: an electronic structure and quantum dynamical approach — J. Phys. Chem. A 2006, 110, 4649-4656

Variational transition-state theory study of the dimethyl sulfoxide (DMSO) and OH reaction — J. Phys. Chem. A 2006, 110, 798-808

2005

A QM/MM exploration of the potential energy surface of pyruvate to lactate transformation catalyzed by LDH. Improving the accuracy of semiempirical descriptions — J. Chem. Theory Comput. 2005, 1, 750-761

A fast radical chain mechanism in the polyfluoroalkoxylation of aromatics through NO2 group displacement. Mechanistic and theoretical studies — J. Org. Chem. 2005, 70, 1718-1727

A molecular dynamics simulation of the binding modes of D-glutamate and D-Glutamine to glutamate racemase — J. Chem. Theory Comput. 2005, 1, 737-749

A theoretical study of the competitive homolytic/heterolytic aniomesolytic cleavages of C-O alkyl ether bonds — J. Org. Chem. 2005, 70, 540-548

Determination of the temperature dependence of the H-D spin-spin coupling constant and the isotope effect on the proton chemical shift for the compressed dihydride complex [Cp*Ir(P-P)H-2](2+) — J. Am. Chem. Soc. 2005, 127, 5632-5640

Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH — J Comput Chem 2005, 26, 569-583

Elongated dihydrogen versus compressed dihydride complexes: The temperature dependence of the H-D spin-spin coupling constant as a criterion to distinguish between them — Chemistry A European J 2005, 11, 6315-6325

Enthalpies of formation of isoprene’s major oxidation byproducts — Chemical Physics Letters 2005, 409, 255-259

On the planarity of the tropolone molecule in the A(similar to 1)B(2) excited state: A time dependent DFT geometry optimisation — Chemical Physics Letters 2005, 405, 187-192

Pressure dependence in the methyl vinyl ketone plus OH and methacrolein plus OH oxidation reactions: An electronic structure study — ChemPhysChem 2005, 6, 1567-1573

Reaction mechanism of the mandelate anion racemization catalyzed by mandelate racemase enzyme: A QM/MM molecular dynamics free energy study — J. Phys. Chem. B 2005, 109, 21089-21101

Theoretical study of the photoinduced intramolecular proton transfer and rotational processes in 2-(2 ‘ hydroxyphenyl)-4-methyloxazole in gas phase and embedded in beta-cyclodextrin — Journal of Photochemistry and Photobiology A: Chemistry 2005, 173, 365-374

2004

Elongated dihydrogen complexes: what remains of the H-H Bond? — Chem. Soc. Rev. 2004, 33, 175-182

Fast hydrogen elimination from the [Ru(PH3)(3)(CO)(H)(2)] and [Ru(PH3)(4)(H)(2)] complexes in the first singlet excited states: A diabatic quantum dynamics study — The Journal of Chemical Physics 2004, 121, 6258-6267

Geometry optimization and transition state search in enzymes: Different options in the microiterative method — Int J of Quantum Chemistry 2004, 98, 367-377

Ground and excited state hydrogen atom transfer reactions and cyclization of 2-acetylbenzoic acid — J. Phys. Chem. A 2004, 108, 9331-9341

Hydrogen abstraction by soybean lipoxygenase-1. Density functional theory study on active site models in terms of Gibbs free energies — J. Phys. Chem. B 2004, 108, 13831-13838

Kinetic isotope effect on the photoenolization of o-methylanthrone. A microcanonical transition state theory calculation — J. Phys. Chem. A 2004, 108, 4536-4541

Molecular dynamics of excited state intramolecular proton transfer: 2-(2 ‘-hydroxyphenyl)-4-methyloxazole in gas phase, solution, and protein environments — J. Phys. Chem. B 2004, 108, 6616-6623

Photo-oxidation of lipids by singlet oxygen: a theoretical study — Chemical Physics Letters 2004, 398, 336-342

Photoinduced proton transfer from the green fluorescent protein chromophore to a water molecule: analysis of the transfer coordinate — Chemical Physics Letters 2004, 396, 202-207

Quantum dynamics study of the excited-state double-proton transfer in 2,2 ‘-bipyridyl-3,3 ‘-diol — ChemPhysChem 2004, 5, 1372-1378

Rate constants for the hydrogen abstractions in the OH-initiated oxidation of glycolaldehyde. A variational transition-state theory calculation — J. Phys. Chem. A 2004, 108, 5117-5125

Rate constants of gas-phase hydrogen abstraction reactions: a balance between the association and the abstraction dynamical bottlenecks — Journal of Molecular Structure: THEOCHEM 2004, 709, 35-43

Synthesis and properties of compressed dihydride complexes of iridium: Theoretical and spectroscopic investigations — J. Am. Chem. Soc. 2004, 126, 8813-8822

Testing electronic structure methods for describing intermolecular H center dot center dot center dot H interactions in supramolecular chemistry — J Comput Chem 2004, 25, 99-105

Variational transition state theory as a tool to determine kinetic selectivity in reactions involving a valley-ridge inflection point — J. Am. Chem. Soc. 2004, 126, 13089-13094

2003

A theoretical study of the ground and first excited singlet state proton transfer reaction in isolated 7-azaindole-water complexes — Chemical Physics 2003, 290, 319-336

Dependence of the rate constants on the treatment of internal rotation modes: The reaction OH + CH3SH -> CH3S + H2O as an example — J Comput Chem 2003, 24, 701-706

Determination of enzymatic reaction pathways using QM/MM methods — Int J of Quantum Chemistry 2003, 93, 229-244

Fast hydrogen elimination from the [Ru(PH3)(3)(CO)(H)(2)] complex in the first singlet excited states. A quantum dynamics study — Chemical Physics 2003, 286, 149-163

How important is the refinement of transition state structures in enzymatic reactions? — Journal of Molecular Structure-Theochem 2003

The curvature of the Arrhenius plots predicted by conventional canonical transition-state theory in the absence of tunneling — Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2003, 110, 352-357

Variational transition-state theory rate constant calculations of the OH+CH(3)SHreaction and several isotopic variants — J. Phys. Chem. A 2003, 107, 4490-4496

2002

A combined nuclear dynamics and electronic study of the coupling between the internal rotation of the methyl group and the intramolecular proton transfer in 5-methyltropolone — Journal of Chemical Physics 2002

On the evaluation of quasi-thermodynamic magnitudes from rate constant values. Influence of the variational and tunnelling contributions — Chemical Physics Letters 2002, 353, 154-162

On the modulation of the substrate activity for the racemization catalyzed by mandelate racemase enzyme. A QM/MM study — Phys. Chem. Chem. Phys. 2002, 4, 5365-5371

Semiclassical initial value representation description of molecular structure problems: An elongated dihydrogen ruthenium complex — The Journal of Chemical Physics 2002, 117, 7094-7101

Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CHnD4-n+OH -> P (n=0, 4) reactions — Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2002, 108, 38-40

The photoinduced intramolecular proton transfer in 2-(2 ‘-hydroxyphonyl)-4-methyloxazole embedded in beta-cyclodextrin — Chemical Physics Letters 2002, 356, 423-430

The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface — Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2002, 107, 147-153

Thermodynamics, kinetics, and dynamics of the two alternative aniomesolytic fragmentations of C-O bonds: An electrochemical and theoretical study — J. Am. Chem. Soc. 2002, 124, 4708-4715

Variational transition-state theory rate constant calculations with multidimensional tunneling corrections of the reaction of acetone with OH — J. Phys. Chem. A 2002, 106, 11760-11770

2001

A QM/MM study of the racemization of vinylglycolate catalyzed by mandelate racemase enzyme — J. Am. Chem. Soc. 2001, 123, 709-721

A discrete variable representation study of the dynamics of the double proton transfer in bicyclic oxalamidines — Chemical Physics Letters 2001, 340, 591-596

Ab initio based exploration of the potential energy surface for the double proton transfer in the first excited singlet electronic state of the 7-azaindole dimer — J. Phys. Chem. A 2001, 105, 3887-3893

Equilibrium isotope effect for the W(CO)(3)(PCy3)(2)(H)(2)/W(Co)(3)(PCy3)(2)(eta(2)-H-2) tautomeric equilibrium: A nuclear dynamics variable representation study — J. Phys. Chem. A 2001, 105, 4676-4681

Quantum mechanical phenomena in dihydrogen and polyhydride transition metal systems: a unified view — Recent Advances in Hydride Chemistry 2001, 419-461

The H-1 NMR chemical shift for the hydroxy proton of 4-(dimethylamino)-2 ‘-hydroxychalcone in chloroform: A theoretical approach to its inverse dependence on the temperature — Org. Lett. 2001, 3, 589-592

The reactions CHnD4-n+OH -> P and CH4+OD -> CH3+HOD as a test of current direct dynamics computational methods to determine variational transition-state rate constants. I. — The Journal of Chemical Physics 2001, 114, 2154-2165

The reactions CHnD4-n+OH -> P and CH4+OD -> CH3+HOD as a test of current direct dynamics multicoefficient methods to determine variational transition state rate constants. II — The Journal of Chemical Physics 2001, 115, 4515-4526

Variational transition state calculations of the CH2F2+OH hydrogen abstraction reaction — J. Phys. Chem. A 2001, 105, 10553-10561

2000

A theoretical insight into the internal H-bond and related rotational motion and proton transfer processes of 1-hydroxy-2-acetonaphthone in the S-0 state — Chemical Physics Letters 2000, 328, 83-89

Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions — J. Comput. Chem. 2000, 21, 607-625

Nuclear dynamics discrete variable representation study of the equilibrium isotope effect on H-2 binding in M(eta(2)-H-2)L-n complexes: An effective theoretical way to account for anharmonicity — J. Phys. Chem. A 2000, 104, 7898-7905

On the experimental evidences for 7-azaindole base-pair model ultrafast phototautomerization — Chemical Physics Letters 2000, 324, 81-87

On the theoretical reports on 7-azaindole base-pair phototautomerization — Chemical Physics Letters 2000, 324, 75-80

Perspective on “On the theory of oxidation-reduction reactions involving electron transfer. I” – Marcus RA (1956) J Chem Phys 24 : 966-978 — Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2000, 103, 231-233

Photoinduced proton transfer and rotational motion of 1-hydroxy-2-acetonaphthone in the S-1 state: A theoretical insight into its photophysics — J. Phys. Chem. A 2000, 104, 8424-8431

Structure and dynamics of [Nb(eta(C5H4SiMe3)-C-5)(2)(eta(2)-H2BR2)] (R-2 = O2C6H4, C8H14, H-2) complexes. A combined experimental and theoretical study — Organometallics 2000, 19, 3654-3663

1999

A DVR analysis of some vibrational modes in the elongated dihydrogen complex [Ru(eta(2)-H-2)(C5H5)(H2PCH2PH2)](+) — Chemical Physics 1999, 241, 155-166

Asymmetry of the hydrogen bond of hydrogen phthalate anion in solution. A QM/MM study — J. Am. Chem. Soc. 1999, 121, 9198-9207

DNA mutations induced by proton and charge transfer in the low-lying excited singlet electronic states of the DNA base pairs: A theoretical insight — J. Phys. Chem. A 1999, 103, 6251-6256

Effect of a complex formation on the calculated low-pressure rate constant of a bimolecular gas-phase reaction governed by tunneling — J. Comput. Chem. 1999, 20, 1685-1692

Effect of deuteration on the fluorescence excitation spectrum of tropolone: a theoretical study — Chemical Physics 1999, 246, 103-113

Mechanism of the gas-phase HO+H2O -> H2O+OH reaction and several associated isotope exchange reactions: A canonical variational transition state theory plus multidimensional tunneling calculation — J. Phys. Chem. A 1999, 103, 1044-1053

Proton-transfer reaction in isolated and water-complexed 8-hydroxyimidazo[1,2-a]pyridine in the S-0 and S-1 electronic states. A theoretical study — J. Phys. Chem. A 1999, 103, 5301-5306

Theoretical study of the effect of Lewis acids on dihydrogen elimination from niobocene trihydrides — Chem. Eur. J. 1999, 5, 1166-1171

Variational transition-state theory with optimized orientation of the dividing surface and semiclassical tunneling calculations for deuterium and muonium kinetic isotope effects in the free radical association reaction H+C2H4 -> C2H5 — J. Phys. Chem. A 1999, 103, 5061-5074

1998

A theoretical study of the isotope effects on the fluorescence excitation spectrum of 5-aminotropolone — The Journal of Chemical Physics 1998, 108, 8114-8122

Ab initio study of nitromethane deprotonation by (OH)(-)center dot nH(2)O clusters — J. Phys. Chem. A 1998, 102, 3977-3984

Effect of the hydrogen bond network in carbonic anhydrase II zinc binding site. A theoretical study — Can. J. Chem. 1998, 76, 1027-1032

Effect of the spinning motion of the dihydrogen ligand on the properties of an elongated dihydrogen complex. A theoretical study of the trans-[Os(H center dot center dot center dot H)C1(H2PCH2CH2PH2)(2)](+) complex — J. Am. Chem. Soc. 1998, 120, 8168-8176

Entropic effects on the dynamical bottleneck location and tunneling contributions for C2H4+H -> C2H5: Variable scaling of external correlation energy for association reactions — J. Am. Chem. Soc. 1998, 120, 5559-5567

Explanation of deuterium and muonium kinetic isotope effects for hydrogen atom addition to an olefin — J. Am. Chem. Soc. 1998, 120, 12141-12142

On the localization of the electronic excitation in supramolecules built up by equivalent units linked by hydrogen bonds — Chemical Physics 1998, 228, 1-7

On the unexpected isotope effect on the exchange coupling constant in partially deuterated transition-metal trihydride complexes — Ber Bunsenges Phys Chem 1998, 102, 354-358

Reaction-path and dual-level dynamics calculations of the CH3F+OH reaction — J. Phys. Chem. A 1998, 102, 10715-10722

Temperature dependence of proton NMR chemical shift as a criterion to identify low-barrier hydrogen bonds — J. Am. Chem. Soc. 1998, 120, 10203-10209

Theoretical study of the effect of a Lewis acid on hydrogen exchange coupling in a trihydride metallocene: The Cp2NbH3.AlH3 system — Inorg. Chem. 1998, 37, 2334-2339

Theoretical study of the role of arginine 127 in the water-promoted mechanism of peptide cleavage by carboxypeptidase A — New J. Chem. 1998, 22, 319-326

Variational transition state theory and tunneling calculations with reorientation of the generalized transition states for methyl cation transfer — J. Phys. Chem. A 1998, 102, 3420-3428

1997

Lewis-Säuren begünstigen die Umwandlung eines Metallocentrihydrids in einen Diwasserstoffkomplex und die H2-Freisetzung aus ihm: das System [Cp2NbH3] + BH3 — Angewandte Chemie 1997, 109, 259-261

Dihydrogen formation in a trihydride metallocene and its elimination, both assisted by Lewis acids: The [Cp(2)NbH(3)]+BH3 system — Angew. Chem. Int. Ed. Engl. 1997, 36, 265-266

Elongated dihydrogen complexes: A combined electronic DFT plus nuclear dynamics study of the [Ru(H center dot center dot center dot H)(C5H5)(H2PCH2PH2)](+) complex — J. Am. Chem. Soc. 1997, 119, 9840-9847

Is an extremely low-field proton signal in the NMR spectrum conclusive evidence for a low-barrier hydrogen bond? — J. Phys. Chem. A 1997, 101, 8727-8733

Isotope effects on the reaction of proton transfer to benzene anions in ethanol — Can. J. Chem. 1997, 75, 1229-1233

On pK(a) matching as a requirement to form a low-barrier hydrogen bond. A theoretical study in gas phase — J. Phys. Chem. A 1997, 101, 3880-3886

On the photoisomerization of 5-hydroxytropolone: An ab initio and nuclear wave function study — The Journal of Chemical Physics 1997, 107, 6275-6282

Structure and dynamics of LRh”H-4” (L=Cp, Tp) systems. A theoretical study — Organometallics 1997, 16, 3805-3814

Synthesis and spectroscopic properties of dihydrogen isocyanide niobocene [Nb(eta(5)-C5H4SiMe3)(2)(eta(2)-H-2)(CNR)](+) complexes. Experimental and theoretical study of the blocked rotation of a coordinated dihydrogen — J. Am. Chem. Soc. 1997, 119, 6107-6114

Theoretical study of the low-barrier hydrogen bond in the hydrogen maleate anion in the gas phase. Comparison with normal hydrogen bonds — J. Am. Chem. Soc. 1997, 119, 1081-1086

Theoretical study of the unimolecular dissociation of the acetone cation radical — Molecular Physics 1997, 92, 393-398

Understanding the activation energy trends for the C2H4+OH->C2H4OH reaction by using canonical variational transition state theory — The Journal of Chemical Physics 1997, 107, 7266-7274

1996

H-atom transfer and rotational processes in the ground and first singlet excited electronic states of 2-(2′-hydroxyphenyl)oxazole derivatives: Experimental and theoretical studies — J. Phys. Chem. 1996, 100, 19789-19794

Kinetic isotope effects as tools to reveal solvation changes accompanying a proton transfer. A canonical unified statistical theory calculation — J. Phys. Chem. 1996, 100, 19389-19397

On the deprotonation of the cation radicals of substituted ethylenes. A heterolytic or homolytic process? — Chemical Physics 1996, 204, 419-427

On the interpolation of the frequencies of vibrational modes in variational transition state calculations: An adiabatic or diabatic scheme — Molecular Physics 1996, 89, 633-644

Theoretical study of molecular dynamics in model base pairs — Chemical Physics Letters 1996, 256, 370-376

Theoretical study of the hydrogen exchange coupling in the metallocene trihydride complexes [(C5H5)(2)MH(3)](n+) (M=Mo, W, n=1; M=Nb, Ta, n=0) — J. Am. Chem. Soc. 1996, 118, 4617-4621

Theoretical study of the mechanism of carboxypeptidase A inhibition by zinc ions — New Journal of Chemistry 1996

Tunnelling paths for proton transfer reactions in solution. A discussion over a simplified model — Journal of Molecular Structure: THEOCHEM 1996, 371, 161-169

alpha-bond cleavage upon electronic excitation of acetyl chloride – Study of CI single surfaces by full geometry optimization — J. Chem. Soc., Faraday Trans. 1996, 92, 373-375

1995

BIDIMENSIONAL TUNNELING SPLITTING IN THE (A)OVER-TILDE(1)B(2) AND (X)OVER-TILDE(1)A(1) STATES OF TROPOLONE — The Journal of Chemical Physics 1995, 103, 353-359

CHOICE OF THE REACTION COORDINATE IN ELECTRON-TRANSFER REACTIONS IN SOLUTION — J. Chem. Soc., Faraday Trans. 1995, 91, 1451-1455

QUANTUM-MECHANICAL HYDROGEN-EXCHANGE COUPLING IN [(C2H5)IR(L)H-3](+) COMPLEXES (L=PH3, CO) – A COMBINED AB-INITIO TUNNELING DYNAMICS STUDY — J. Am. Chem. Soc. 1995, 117, 1069-1075

SOLVENT FLUCTUATIONS IN ELECTRON-TRANSFER PROCESSES — Journal of Molecular Liquids 1995, 63, 77-88

Structures of the transition state in condensed phases — 25th Biannual Meeting of the Spanish Royal Society For Chemistry 1994, Plenary Conference 1995

TOPOLOGICALLY CONTROLLED COULOMBIC INTERACTIONS, A NEW TOOL IN THE DEVELOPING OF NOVEL REACTIVITY – PHOTOCHEMICAL AND ELECTROCHEMICAL CLEAVAGE OF PHENYL ALKYL ETHERS — J. Org. Chem. 1995, 60, 3814-3825

1994

A MONTE-CARLO SIMULATION OF THE ELECTROCHEMICAL REDUCTION OF ALKYL-HALIDES IN WATER – ON THE VALIDITY OF MARCUS RELATIONSHIP — J. Am. Chem. Soc. 1994, 116, 10117-10123

A THEORETICAL MODEL STUDY OF THE EPOXY SYSTEMS CURING MECHANISM — Xxiind Fatipec Congress, Vol 2 1994

APPLICABILITY OF THE WKB METHOD IN ASYMMETRIC DOUBLE WELLS WITH DEGENERATE AND NONDEGENERATE MINIMA — J Comput Chem 1994, 15, 125-131

INTRAMOLECULAR HYDROGEN-BONDING IN PRIMARY HYDROXYL OF THYMINE 1-(1-DEOXY-BETA-D-PSICOFURANOSYL) NUCLEOSIDE — Tetrahedron 1994, 50, 6689-6694

ON THE INTRAMOLECULAR PROTON TRANSFERS IN N,N’-BIS(SALICYLIDENE)-P-PHENYLENEDIAMINE — New Journal of Chemistry 1994

ON THE VALIDITY OF MARCUS RELATIONSHIP FOR DISSOCIATIVE ELECTRON-TRANSFER REACTIONS IN SOLUTION — Journal of Molecular Liquids 1994, 60, 147-160

ON THE WATER-PROMOTED MECHANISM OF PEPTIDE CLEAVAGE BY CARBOXYPEPTIDASE-A – A THEORETICAL-STUDY — Can. J. Chem. 1994, 72, 2077-2083

THE ANOMALOUS ISOTOPE EFFECT FOR THE ADDITION OF PROTIUM AND MUONIUM TO PYRAZINE – A THEORETICAL-STUDY — J. Phys. Chem. 1994, 98, 7858-7861

TRANSITION-STATE STRUCTURES – FROM GAS-PHASE TO SOLUTION — Abstracts of Papers of the American Chemical Society 1994

1993

A CL-ALL-SINGLE-EXCITATIONS STUDY OF NORRISH TYPE-I PROCESS IN ACETYL-CHLORIDE — J. Phys. Chem. 1993, 97, 12186-12188

AB-INITIO CALCULATIONS OF THE QUANTUM-MECHANICAL HYDROGEN-EXCHANGE COUPLING IN THE [(C5H5)IR(PH3)H3]+ COMPLEX — J. Am. Chem. Soc. 1993, 115, 5861-5862

CARBON OXYGEN ALKYL ETHER FRAGMENTATION IN THE RADICAL-ANIONS OF PHENYL AND NITROPHENYL METHYL ETHERS – AN AM1 STUDY — J. Chem. Soc., Perkin Trans. 2 1993, 87-90

MONTE-CARLO SIMULATIONS OF THE TRIPOSITIVE LANTHANIDE IONS IN AQUEOUS-SOLUTION — New Journal of Chemistry 1993

1992

A SEMICLASSICAL SIMULATION FOR TUNNELING DYNAMICS OF MALONALDEHYDE AND HYDROGENOXALATE ANION — Chemical Physics 1992, 159, 99-107

ABINITIO STUDY OF THE NH3+OH REACTION — Chemical Physics 1992, 165, 41-46

ABINITIO STUDY ON THE EFFECT OF ATTACHING A HYDROGEN MOLECULE TO THE (H5O2)+ ION CLUSTER — The Journal of Chemical Physics 1992, 97, 6469-6471

INTRAMOLECULAR HYDROGEN-BONDING IN RIBONUCLEOSIDE SUGAR HYDROXYLS – AN ABINITIO STUDY — Can. J. Chem. 1992, 70, 1640-1644

MONTE-CARLO SIMULATION OF THE DIABATIC FREE-ENERGY CURVES FOR A DISSOCIATIVE ELECTRON-TRANSFER REACTION IN A POLAR-SOLVENT — J Comput Chem 1992, 13, 1057-1065

ON THE USE OF DIFFUSE FUNCTIONS FOR DESCRIBING DISSOCIATIVE ELECTRON-TRANSFER REACTIONS — Journal of Molecular Structure-Theochem 1992

PREFERENTIAL SOLVATION OF CL- IN BINARY EQUIMOLECULAR WATER-METHANOL MIXTURES – A MONTE-CARLO SIMULATION — J. Chem. Soc., Faraday Trans. 1992, 88, 3537-3540

THE MECHANISM OF EXCHANGE OF INTRAMOLECULARLY HYDROGEN-BONDED PROTONS IN A DIAMIDE — J. Chem. Soc., Perkin Trans. 2 1992, 1621-1624

THE ROLE OF COUPLING IN INTRAMOLECULAR PROTON-TRANSFER REACTIONS – THE HYDROGEN OXALATE ANION AS AN EXAMPLE — Can. J. Chem. 1992, 70, 100-106

THE USE OF OPTIMIZED TUNNELING PATHS WITHIN A MODEL BASED ON CLASSICAL TRAJECTORIES — Chemical Physics Letters 1992, 196, 73-78

TUNNELING DYNAMICS IN ISOTOPICALLY SUBSTITUTED MALONALDEHYDE – COMPARISON BETWEEN SYMMETRICAL AND ASYMMETRIC SPECIES — J. Am. Chem. Soc. 1992, 114, 2072-2076

1991

A MONTE-CARLO SIMULATION OF FREE-ENERGY RELATIONSHIPS FOR THE ELECTRON-TRANSFER REACTION BETWEEN FE+ AND FE2+ IN WATER — J Comput Chem 1991, 12, 1165-1171

ABINITIO STUDY OF THE REACTION BETWEEN CL4MO = CH2 AND ETHYLENE — New Journal of Chemistry 1991

ABINITIO STUDY OF THE REACTION BETWEEN CL4W=CH2 AND ETHYLENE — Theochem-Journal of Molecular Structure 1991

AN ABINITIO STUDY OF THE COLLINEAR REACTION OF FE+(4F) AND FE+(6D) WITH H-2 — The Journal of Chemical Physics 1991, 94, 4352-4355

STRUCTURE-REACTIVITY RELATIONSHIP IN ANTIAROMATIC ANNULENONES – THEORETIC CALCULATIONS AND EMPIRIC RESULTS — Anales De Quimica 1991

USE OF INTRAMOLECULAR COULOMBIC INTERACTIONS TO ACHIEVE IMPOSSIBLE REACTIONS – PHOTOCHEMICAL CLEAVAGE OF 4-NITROPHENYL ETHERS — J. Am. Chem. Soc. 1991, 113, 8970-8972

1990

ABINITIO STUDY OF THE GROUND AND LOW-LYING STATES OF FEH — The Journal of Chemical Physics 1990, 92, 2478-2480

BIDIMENSIONAL TUNNELING DYNAMICS OF MALONALDEHYDE AND HYDROGENOXALATE ANION – A COMPARATIVE-STUDY — The Journal of Chemical Physics 1990, 93, 5685-5692

CANONICAL VARIATIONAL TRANSITION-STATE COMPARATIVE-STUDY FOR LI+ + H2O-][LI.(H2O)]+, NA+ + H2O-][NAT.(H2O)]+, K+ + H2O-][K+.(H2O)]+ ASSOCIATION REACTIONS — J. Chem. Soc., Faraday Trans. 1990, 86, 241-245

COMPARISON BETWEEN INTRAMOLECULAR PROTON TRANSFERS INVOLVING THE CARBOXYLATE AND ALKOXIDE GROUPS — Chemical Physics 1990, 148, 77-83

MNDO STUDY OF THE RADICAL-ADDITION OF HYDROGEN HALIDES TO ETHYLENE AND PROPENE — Theochem-Journal of Molecular Structure 1990

ON THE REGIOSELECTIVITY OF 4-NITROANISOLE PHOTOSUBSTITUTION WITH PRIMARY AMINES – A MECHANISTIC AND THEORETICAL-STUDY — J. Org. Chem. 1990, 55, 3303-3310

REACTION-MECHANISM OF 1,2-HYDROGEN MIGRATION OF HYDROGEN-PEROXIDE — Can. J. Chem. 1990, 68, 666-673

SYMMETRIC INTRAMOLECULAR PROTON TRANSFERS BETWEEN OXYGEN-ATOMS IN ANIONIC SYSTEMS – AN ABINITIO STUDY — J. Am. Chem. Soc. 1990, 112, 3868-3874

THE ROLE OF MANY-BODY INTERACTIONS IN THE STABILITY OF HYDRATED CU-2+ CLUSTERS — Chemical Physics 1990, 141, 379-392

1989

EFFECT OF SOLVENT FLUCTUATIONS IN THE ELECTRON-TRANSFER PROCESS BETWEEN 2 FE+ IONS — J. Chem. Soc., Faraday Trans. 1 1989, 85, 1207

GROUND AND LOW-LYING STATES OF FEH+ AS DERIVED FROM ABINITIO SELF-CONSISTENT FIELD AND CONFIGURATION-INTERACTION CALCULATIONS — The Journal of Chemical Physics 1989, 90, 6436-6442

INTRINSIC REACTION COORDINATE CALCULATIONS FOR REACTION PATHS POSSESSING BRANCHING POINTS — Chemical Physics Letters 1989, 160, 543-548

ON CONSTRAINING SOLVENT MOLECULE DISPLACEMENTS IN ELECTRON-TRANSFER REACTIONS – A CRITICAL DISCUSSION — J. Phys. Chem. 1989, 93, 4677-4682

THEORETICAL-STUDY OF SOLVATION EFFECTS ON CHEMICAL-REACTIONS – A COMBINED QUANTUM CHEMICAL MONTE-CARLO STUDY OF THE MEYER-SCHUSTER REACTION-MECHANISM IN WATER — J. Am. Chem. Soc. 1989, 111, 829-835

THEORETICAL-STUDY OF THE CONFORMATIONAL PREFERENCES IN THE CL4W=CH2 COMPLEX — Organometallics 1989, 8, 1837-1841

1988

A THEORETICAL-STUDY OF HYDROGEN-ATOM ABSTRACTION BY METHYL RADICAL — Tetrahedron 1988, 44, 7621-7625

A THEORETICAL-STUDY OF THE REACTION OF FE+(6D) WITH H-2 — Theochem-Journal of Molecular Structure 1988

ABINITIO STUDY OF THE MECHANISM OF THE EXCHANGE-REACTION H+CH3F — Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1988

AN AM1 STUDY OF THE PREFERENTIAL SOLVATION OF AMMONIUM ION IN AMMONIA WATER MIXTURES — Theochem-Journal of Molecular Structure 1988

ANALYTICAL POTENTIALS FROM ABINITIO CALCULATIONS FOR THE FE+-H2O AND FE-DEGREES-H2O SYSTEMS — Int J of Quantum Chemistry 1988, 33, 77-85

An interaction potential for the Cu0 – H2O system. Application to a Monte Carlo simulation — Revista Portuguesa de Química 1988

EXCITED-STATES AND ELECTRONIC-SPECTRA OF MONOSUBSTITUTED BENZENES – AN AM1 STUDY — Spectrochimica Acta Part A: Molecular Spectroscopy 1988, 44, 1427-1434

HYDRATION OF FE+ – A MONTE-CARLO SIMULATION OF WATER CLUSTERS AND OF A DILUTE AQUEOUS-SOLUTION — J Comput Chem 1988, 9, 819-826

REACTIONS OF SINGLET AND TRIPLET METHYLENE WITH A C-H BOND OF ETHYLENE – AN ABINITIO STUDY — J. Phys. Chem. 1988, 92, 4180-4184

Solvation effects on chemical reactions: From quantum chemistry to statistical mechanical simulations — Revista Portuguesa de Química 1988

THE CU+-H2O INTERACTION POTENTIAL AND ITS APPLICATION TO THE STUDY OF [CU(H2O)N]+ CLUSTERS AT DIFFERENT TEMPERATURES — J. Chem. Soc., Faraday Trans. 2 1988, 84, 693-704

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 — Theochem-Journal of Molecular Structure 1988

1987

A MONTE-CARLO SIMULATION OF FE-2+ AQUEOUS SOLVATION — Chemical Physics 1987, 111, 241-247

A THEORETICAL INSIGHT INTO THE INSERTION REACTION OF SINGLET METHYLENE TO THE HYDROGEN MOLECULE — Can. J. Chem. 1987, 65, 1995-1999

AN ABINITIO STUDY OF HYDROGEN ABSTRACTION REACTIONS BY FLUORINE AND CHLORINE ATOMS — Journal De Chimie Physique Et De Physico-Chimie Biologique 1987

HYDROGEN ABSTRACTION FROM METHANE AND ITS FLUORO DERIVATIVES BY METHYL RADICALS — J. Chem. Soc., Perkin Trans. 2 1987, 211-213

THE EFFECT OF ELECTRON-PAIR DONOR SOLVENTS ON METHYLENE REACTIVITY — Can. J. Chem. 1987, 65, 2774-2778

THE NUCLEOPHILIC AROMATIC PHOTOSUBSTITUTIONS OF 4,5-DINITROVERATROLE WITH AMINES – PHOTOREDUCTIONS OF AROMATIC DINITROCOMPOUNDS — Tetrahedron 1987, 43, 351-360

THEORETICAL INTERPRETATION OF THE SOLVENT EFFECT ON THE BASICITY OF 4-SUBSTITUTED PYRIDINES — Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1987

1986

AN INTERMOLECULAR POTENTIAL FUNCTION FOR THE FE(II)-H2O SYSTEM FROM ABINITIO CALCULATIONS — Int J of Quantum Chemistry 1986, 30, 663-670

Estudio teórico de la reactividad de los carbenos — Studia Chemica 1986

THE CORRELATION-ENERGY AND THE REACTION-MECHANISM OF 1,3-DIPOLAR CYCLOADDITIONS — Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1986

THEORETICAL-STUDY OF SEVERAL FE(H2O)N2+ CLUSTERS AT DIFFERENT TEMPERATURES — Int J of Quantum Chemistry 1986, 29, 1373-1382

THEORETICAL-STUDY OF THE DEPENDENCE ON SUBSTRATE OF THE REACTIVITY OF CARBENES — J. Chem. Soc., Perkin Trans. 2 1986, 183

1985

El dissolvent, medi o reactiu? — Butlletí de la Societat Catalana de Ciències 1985

SOLVENT EFFECTS ON CHEMICAL-REACTION PROFILES .1. MONTE-CARLO SIMULATION OF HYDRATION EFFECTS ON QUANTUM CHEMICALLY CALCULATED STATIONARY STRUCTURES — The Journal of Chemical Physics 1985, 83, 3970-3982

THE LOCATION OF TRANSITION-STATES FOR THE ADDITION OF SINGLET METHYLENE TO SUBSTITUTED ETHYLENES — J. Chem. Soc., Perkin Trans. 2 1985, 131-134

THE REACTIVITY OF SINGLET CARBENES – AN ABINITIO STUDY — Chemical Physics 1985, 100, 33-37

1984

ABINITIO STUDY OF THE SOLVENT EFFECT ON THE BASICITY OF METHYLAMINES — Theochem-Journal of Molecular Structure 1984

NITROPHENYL ETHERS AS POSSIBLE PHOTOAFFINITY LABELS – THE NUCLEOPHILIC AROMATIC PHOTOSUBSTITUTION REVISITED — Tetrahedron Letters 1984, 25, 4147-4150

SOLVENT EFFECT IN THE WALDEN INVERSION REACTIONS — Chemical Physics Letters 1984, 106, 232-236

THE MECHANISM OF THE METHYLENE ADDITION TO ETHYLENE — Journal of Molecular Structure: THEOCHEM 1984, 107, 227-232

THE MIGRATION OF SOLVENT MOLECULES IN NUCLEOPHILE SUBSTITUTION-REACTIONS — Comptes Rendus De L Academie Des Sciences Serie Ii 1984

THE USE OF QUANTUM-MECHANICS CALCULATIONS FOR THE STUDY OF CORROSION-INHIBITORS — Corrosion Science 1984, 24, 929-933

THEORETICAL-STUDY OF THE 1,3-DIPOLAR CYCLO-ADDITIONS OF NITRILE YLIDES — Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1984

1983

THE EFFECT OF THE CORRELATION-ENERGY ON THE MECHANISM OF THE DIELS-ALDER REACTION — Chemical Physics Letters 1983, 102, 317-320

THEORETICAL-STUDY OF THE CYCLOADDITION OF CARBONYL YLIDE TO ACETYLENE — Anales De Quimica Serie a-Quimica Fisica Y Quimica Tecnica 1983

1982

METHODOLOGICAL STRATEGY IN LOCATING TRANSITION-STATES – CYCLIZATION OF THE CARBONYL YLIDE CH2=O+-CH2- AND ITS CYCLOADDITION TO ETHYLENE — J. Chem. Soc., Perkin Trans. 2 1982, 1419-1423

THEORETICAL INTERPRETATION OF EXPERIMENTAL-DATA ON 1,3-DIPOLAR CYCLO-ADDITIONS — Tetrahedron 1982, 38, 1847-1852

1979

THEORETICAL-STUDY OF CYCLOADDITION OF YLIDES ON ETHYLENE — Journal De Chimie Physique Et De Physico-Chimie Biologique 1979

THEORETICAL-STUDY OF THE MECHANISM OF THE 1,3-DIPOLAR CYCLOADDITIONS — Tetrahedron 1979, 35, 2601-2606

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