S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñón, J. Bertrán "A QM/MM Study of the Conformational Equilibria in the Chorismate Mutase Active Site. The Role of the Enzymatic Deformation Energy Contribution." J. Phys. Chem. B 104, 11308-11315 (2000).

V. Moliner, I. H. Williams "Flexible QM/MM Modelling for Lactate Dehydrogenase: Stepwise and Concerted Mechanisms" Chem. Commun. 1843-1844 (2000).

V. Moliner, I. H. Williams"Influence of Compression upon Kinetic Isotope Effects for SN2 Methyl Transfer: A Computational Reappraisal" J. Am. Chem. Soc. 122, 10895-10902 (2000).

R. Castillo, V. Moliner, J. Andrés "A Theoretical Study on the Molecular Mechanism for the Normal Reimer-Tiemann Reaction." Chem. Phys. Lett. 318, 270-275 (2000).

R. Castillo, J. Andrés, V. Moliner "Catalytic Mechanism of Dihydrofolate Reductase Enzyme. A Combined QM/MM Characterization of Transition State Structure for the Hydride Transfer Step." J. Am. Chem. Soc. 121, 12140-12147 (1999).

J. Pitarch, J. J. L. Pascual-Ahuir, E. Silla, I. Tuñón, V. Moliner "Analysis of a Concerted Mechanism in Enzymatic -Lactam Hydrolysis. A QM/MM Study."
J. Chem. Soc. Perkin Trans. 2. 1351-1356 (1999).

E. Peris, J. A. Mata and V. Moliner "IR Spectroscopic study of hydrogen bonding using a metal carbonyl probe." J. Chem. Soc. Dalton Trans. 3893-3898 (1999).

A. J. Turner, V. Moliner, I. H. Williams "Transition State Structural Refinement with GRACE and CHARMM: flexible QM/MM modelling for Lactate Dehydrogenase."
Phys. Chem. Chem. Phys. 1, 1323-1331 (1999)

M. Oliva, L. R. Domingo, V. S. Safont, J. Andrés, R. Castillo, V. Moliner "A Theoretical Study on the Molecular Mechanism of the Domino Pathways for Squarate Ester Sequential Reactions." J. Phys. Org. Chem. 12, 61-68 (1999).

J. Andrés, M. Oliva, V. S. Safont, V. Moliner, O. Tapia "Transition State Structure for Describing the Enzyme Catalysed Mechanism of Rubisco." Theor. Chem. Acc. 101, 234-240 (1999).

V. Moliner, J. Andrés, M. Oliva, V. S. Safont, O. Tapia "Transition State Structure Invariance to Model System Size and Calculation Levels. A QM/MM Study of the Carboxylation Step Catalysed by Rubisco." Theor. Chem. Acc. 101, 228-233 (1999).

R. Castillo, V. Moliner, J. Andrés, M. Oliva, V. S. Safont "Theoretical Investigation on the Abnormal Reimer-Tiemann Reaction." J. Phys. Org. Chem. 11, 670-677 (1998).

J. J. Queralt, V. S. Safont, V. Moliner, J. Andrés "A Theoretical Study of the Unimolecular Decomposition of the N-Chloro-Amino Acids in Aqueous Solution."
Chem. Phys. 229, 125-135 (1998).

V. Moliner, P. Escribano and E. Peris "A Theoretical Analysis of the Role of Hydrogen Bond in the Nonlinear Optical Properties of Nitroanilines." New J. Chem. 387-392, (1998).

V.S. Safont, V. Moliner, M. Oliva, R. Castillo, L.R. Domingo, J. Andrés "A Theoretical Study of the Addition of CH3MgCl to Chiral -Alcoxy Carbonyl Compounds."
J. Mol. Struct. THEOCHEM. 426, 263-275, (1998).

R. Castillo, V. Moliner, V.S. Safont, M. Oliva, J. Andrés "A PM3 Semiempirical Study of the Molecular Mechanism for the Favorskii Rearrangement of the -chlorocyclobutatone." J. Mol. Struct. THEOCHEM. 426, 299-306, (1998).

R. Contreras, V.S. Safont, P. Perez, J. Andrés, V. Moliner, O. Tapia "A Density Functional Theory Analysis of the Gas and Solution Phase Isomerization Reactions of MCN, (M=H, Li, Na) Systems" J. Mol. Struct. THEOCHEM. 426, 277-288, (1998).

O. Tapia, J. Andrés, V. Moliner and F. Stamato "Theory of Solvent Effects and the Description of Chemical Reactions. Proton and Hydride Transfer Processes"
Theoretical Treatments of Hydrogen Bonding. Editado por Dusan Hadzi. Publicado por John Wiley and Sons. Wiley Research Series in Theoretical Chemistry, pp 143-164. Nueva York. 1997.

J. Andrés, V. Moliner, V.S. Safont and L. R. Domingo "Transition Structures Characterization and Kinetic Isotope Effects. Understanding Chemical Reactivity in Enzymes and Organic Reactions" Recent Research Developments in Physical Chemistry, 1 pp 99-116. Publicado por Transworld Research Network. 1997.

J. J. Queralt, V. S. Safont, V. Moliner, J. Andrés"Towards an Understanding of the Unimolecular Decomposition of the N-Chloro--Amino Acids on the Ground and Excited States Surfaces in Aqueous Medium." Chem. Phys. Letters 283, 294-300 (1997).

V. Moliner, A. J. Tunner, I. H. Williams "Transition State Structural Refinement with GRACE and CHARMM: realistic modelling of Lactate Dehydrogenase Using a Combined Quantum/Classical Method." J. Chem. Soc. Chem. Commun. 1271-1272 (1997).

O. Tapia, V. Moliner, J. Andrés "A Quantum Electronic Theory of Chemical Processes. The Innverted Energy Profile Case: CH3+ + H2 Reaction." Int. J. Quantum Chem. 63, 373-391 (1997)

L.R. Domingo, J. Andrés, V. Moliner, V.S. Safont "Theoretical Study of the Gas Phase Decomposition of the Glycolic, Lactic and 2- Hydroxyisobutyric Acids."
J. Am. Chem. Soc., 119, 6415-6422 (1997).

R. Castillo, J. Andrés, V. Moliner, V.S. Safont, M. Oliva"A Semiempirical Study on the Ring Opening Process for the Cyclopropanone, 2,2-Dimethylcyclopropanone, trans-2,3-Di-tert-Butylcyclopropanone and Spiro(bicyclo[2.2.1]heptane-2.1´-cyclopropan)-2´-one Systems in Solution." Int. J. Quantum Chem. 65, 729-738 (1997).

M. Oliva, V.S. Safont, J. Andrés, R. Castillo, V. Moliner"Understanding the Mechanism of the Addition of Organomagnesium Reagents to 2-hydroxypropanal. An Ab Initio molecular Orbital Analysis"  Int. J. Quantum Chem. 65, 719-728 (1997).

V. S. Safont, V. Moliner, J. Andrés, L. R. Domingo "Theoretical Study of the Elimination Kinetics of Carboxylic Acids Derivatives in Gas Phase. Decomposition of 2-Chloropropionic Acid." J. Phys. Chem. 101, 1859-1865 (1997).

V. Moliner, R. Castillo, V. S. Safont, M. Oliva, S. Bohm, I. Tuñón, J. Andrés "A Theoretical Study of the Favorskii Rearrangement. Calculation of Gas-Phase Reaction Paths and Solvation Effects on the Molecular Mechanism for the Transposition of -Chlorocyclobutanone." J. Am. Chem. Soc. 119, 1941-1947 (1997).

L. R. Domingo, M. T. Picher, J. Andrés, V. Moliner y V. S. Safont "Theoretical Study of Solvent Effects on the Mechanism of Addition of Dimethyl Acetylenedicarboxylate to 1-Methyl-2-Vinylpyrrole." Tetrahedron. 52, 10693-10704 (1996).

J. Andrés, V. Moliner V. S. Safont, L. R. DomingoandM. T. Picher "On transition Structure for Hydride Transfer Step in Enzyme Catalysis. A Comparative Study on Models of Gluthatione Reductase Derived from Semiempirical, HF and DFT Methods." J. Org. Chem. 61, 7777-7783 (1996).

J. J. Queralt, V. S. Safont, V. Moliner y J. Andrés "A Comparative QCISD(T), DFT and MCSCF Study of the Unimolecular Decomposition of N-Chloro--Glycine Anions in Gas Phase" Theor. Chim. Acta. 94, 247-256 (1996).

J. Andrés, V. Moliner, V. S. Safont, J. M. Aulló, W. DiazandO. Tapia "Transition Structure for Hydride Transfer Reactions in Vacuo and their Role in Enzyme Catalysis."
J. Mol. Struct. THEOCHEM, 371, 299-312 (1996).

V. Moliner, J. Andrés, A. Arnau, E. Silla and I. Tuñón "Rotational Constants and Dipole Moments of Interstellar Polyynes: a Comparative MP2 and Density Functional (BP86) Study." Chem. Phys. 206, 57-61 (1996).

J. Andrés, V. Moliner y V. S. Safont "Theoretical Characterization of Transition Structure for Enzyme Catalyzed Reaction at Active Center of Lactate Dehydrogenase. Geometry and Transition Vector Dependence upon Computing Method and Model System." J. Phys. Org. Chem. 9, 498-506 (1996).

J. Pitarch, V. Moliner, J. L. Pascual-Ahuir, E. Silla and I. Tuñón "Can Hydrophobic Interactions be Correctly Reproduced by the Continuum Models?" J. Phys. Chem. 100, 9955-9959 (1996).

V. S. Safont, V. Moliner, M. Oliva, R. Castillo, J. Andrés, F. GonzálezandM. Carda "A Theoretical Study of Organomagnesium Reagents Addition to Chiral -Alcoxy Carbonyl Compounds" J. Org. Chem. 61, 3467-3475 (1996).

J. Andrés, V. Moliner, V.S. Safont, L. R. Domingo, M. T. Picher y J. Krechl "On Transition Structure for Hydride Transfer Step. A Theoretical Study of the Reaction Catalized by Dihydrofolate Reductase Enzyme." Bioorg. Chem. 24, 10-18 (1996).