F. Javier Luque
0000-0002-8049-3567
University of Barcelona
241 papers found
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Tautomerism and Protonation of Guanine and Cytosine. Implications in the Formation of Hydrogen-Bonded Complexes
Solvent Effects in Chloroform Solution: Parametrization of the MST/SCRF Continuum Model
Extension of MST/SCRF method to organic solvents: Ab initio and semiempirical parametrization for neutral solutes in CCl4
Tautomerism of Xanthine Oxidase Substrates Hypoxanthine and Allopurinol
Theoretical representation of solvation in biochemical systems: From discrete solute‐solvent interactions to bulk solvation
Effect of Solvation on the Charge Distribution of a Series of Anionic, Neutral, and Cationic Species. A Quantum Molecular Similarity Study
Alkaloids from Crinum kirkii
Effect of Solvent Polarization on Bimolecular Interactions
Counterion Distribution around DNA Studied by Molecular Dynamics and Quantum Mechanical Simulations
Molecular Dynamics Study of the Binding of Elsamicin A to DNA
Molecular Solvation Potential. A New Tool for the Quantum Mechanical Description of Hydration in Organic and Bioorganic Molecules
Theoretical Study of the Tautomerism and Protonation of 7-Aminopyrazolopyrimidine in the Gas Phase and in Aqueous Solution
Tautomerism of Neutral and Protonated 6-Thioguanine in the Gas Phase and in Aqueous Solution. An ab Initio Study
The polarization contribution to the free energy of hydration
Erratum: The polarization contribution to the free energy of hydration (Journal of Chemical Physics (1995) 102 (6145))
The effect of hydration on the molecular charge distribution of cations. An ab initio SCRF study
New strategies to incorporate the solvent polarization in self-consistent reaction field and free-energy perturbation simulations
Multicentric charges for the accurate representation of electrostatic interactions in force-field calculations for small molecules
DNA Sequence-Specific Reading by Echinomycin: Role of Hydrogen Bonding and Stacking Interactions
Optimization of the cavity size for ab initio MST-SCRF calculations of monovalent ions
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