S. Martí, V. Moliner, I. Tuñón "Improving the QM/MM Description of Chemical Processes: A Dual Level Strategy To Explore the Potential Energy Surface in Very Large Systems" J. Chem. Theory and Comput. 1, 1008-1016 (2005).

S. Ferrer, E. Silla, I. Tunon, M. Oliva, V. Moliner, I. H. Williams"Dependence of Enzyme Reaction Mechanism on Protonation State of Titratable Residues: Lactate Dehydrogenase." Chem. Comm. 5873-5875 (2005).

S. Ferrer, J. J. Ruiz-Pernia, I. Tuñón, V. Moliner, M. Garcia-Viloca, A. Gonzalez-Lafont, J. M. Lluch"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 and Comput. 1, 750-761 (2005).

M. Roca, J. Andrés, V. Moliner, I. Tuñón, J. Bertrán"On the Nature of the Transition State in Catechol O-Methyltransferase. A Complementary Study Based on Molecular Dynamics and Potential Energy Surface Explorations" J. Am. Chem. Soc. 127, 10648-10655 (2005).

S. Martí, V. Moliner, I. Tuñón and I.H. Williams "Computing Kinetic Isotope Effects for Chorismate Mutase with High Accuracy. A New DFT/MM Strategy."
J. Phys. Chem. B. 109, 3707-3710 (2005).

S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñón, J. Bertrán "Towards a Computational Chemistry Rational Design of Antibody Catalysist." Angew. Chem. Int. Ed. 44, 904-909 (2005).

G. D. Ruggiero, I. H. Williams, M. Roca, V. Moliner, I. Tuñón "QM/MM determination of Kinetic Isotope Effects for COMT-catalyzed methyl transfer does not support compression hypothesis." J. Am. Chem. Soc. 126, 8634-8635 (2004).

J. J. Ruiz-Pernía, E. Silla, I. Tuñón, S. Martí and V. Moliner "Hybrid QM/MM Potential of Mean Force with Interpolated Corrections." J. Phys. Chem. B 108, 8427-8433 (2004).

S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñón, J. Bertrán "A comparative study of claisen and cope rearrangements catalysed by Chorismate Mutase. An insight into enzymatic efficiency: transition state stabilisation or substrate preorganization?" J. Am. Chem. Soc. 126, 311-319 (2004).

S. Martí, M. Roca, J. Andrés, V. Moliner, E. Silla, I. Tuñón, J. Bertrán"Theoretical Insight in Enzyme Catalysis" Chem. Soc. Rev. 33, 98-107 (2004).

A. Soriano, E. Silla, I. Tuñón, S. Martí, V. Moliner, J. Bertrán"Electrostatic effects in enzyme catalysis: a quantum mechanics/molecular mechanics study of the nucleophilic substitution reaction in haloalkane dehalogenase" Theor. Chem. Acc. 112, 327-334 (2004).

G. D. Ruggiero, S. J. Guy, S. Martí, V. Moliner, I. H. Williams "Vibrational analysis of the chorismate rearrangement: relaxed force constants, isotope effects, and activation entropies calculated for reaction in vacuum, water, and the active site of chorismate mutase." J. Phys. Org. Chem. 17, 592-601 (2004).

S. Ferrer, E. Silla, I. Tuñón, S. Martí, V. Moliner "Catalytic Mechanism of Dihydrofolate Reductase Enzyme. A combined Quantum-Mechanical/Molecular-Mechanical Characterization of the N5 protonation step." J. Phys. Chem. B. 107, 14036-14041 (2003).

M. Roca, S. Martí, J. Andrés, V. Moliner, I. Tuñón, J. Bertrán, I. H. Williams "Theoretical modelling of enzyme catalytic power: analysis of cratic and electrostatic factors in catechol O-methyl transferase." J. Am. Chem. Soc. 125, 7726-7737 (2003).

S. Martí, V. Moliner, I. Tuñón, I. H. Williams "QM/MM calculations of Kinetic Issotope Effects in the Chorismate Mutase Active Site" Org. and Biomol. Chem. (antiguo JCS Perkin 1 and Perkin 2). 1, 483-487 (2003).

S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñón, J. Bertrán "Preorganization as the Main Factor in Enzyme Catalysis. The Chorismate Mutase Case."
Chem. Eur. J. 9, 984-991 (2003).

S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñón, J. Bertrán"Conformational Equilibrium of Chorismate. A QM/MM Theoretical Study Combining Statistical Simulations and Geometry Optimisations in gas phase and in aqueous solution." J. Mol. Struct. THEOCHEM. 632, 197-206 (2003).

C.N. Alves, A.B.F. da Silva, S. Martí, V. Moliner, M. Oliva, J. Andrés,L.R. Domingo "An AM1 theoretical study on the effect of Zn2+ Lewis acid catalysis on the mechanism of the cycloaddition between 3-phenyl-1-(2-pyridyl)-2-propen-1-one and cyclopentadiene" Tetrahedron, 58, 2695-2700 (2002).

R. Castillo, M. Oliva, S. Martí, V. Moliner, I. Tuñón, J. Andrés "Hybrid QM/MM studies on chemical reactivity." Recent Research Developments in Quantum Chemistry, Vol 3, pp 51-74. Publicado por Transworld Research Network. ISBN 81-7895-043-X. 2002.

M. Garavelli, F. Bernardi, V. Moliner, M. Olivucci "Intrinsically Competitive Photoinduced Polycyclization and Double Bond Shift via a Boat-like Conical Intersection."
Angew. Chem. Int. Ed. Engl. 40, 1466-1468 (2001).

M. Gómez, S. Jansat, G. Muller, G. Noguera, H. Teruel, V. Moliner, E Cerrada, M. Hursthouse "First Dioxomolybdenum (VI) Complexes Containing Chiral Oxazoline Ligands. An Unusual Coordination Arrangement." Eur. J. Inorg. Chemistry 4, 1071-1076 (2001).

R. Castillo, J. Andrés and V. Moliner "A Theoretical Study of the Favorskii Rearrangement by a Hybrid QM/MM Method in Aqueous Solution." J. Phys. Chem. B, 105, 2453-2460 (2001).

S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñón, J. Bertrán "Transition State Selectivity in Enzyme Catalysis. A QM/MM Study of Chorismate Mutase."
Theor. Chem. Acc. 105, 207-212 (2001).

S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñón, J. Bertrán, M. J. Field "An Insight in Enzyme Catalysis. The Chorismate Mutase Case." J. Am. Chem. Soc. 123, 1709-1712 (2001).