F. Javier Luque
0000-0002-8049-3567
University of Barcelona
242 papers found
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Role of Intramolecular Hydrogen Bonds in the Intermolecular Hydrogen Bonding of Carbohydrates
Salt bridge interactions: Stability of the ionic and neutral complexes in the gas phase, in solution, and in proteins
A Priori Prediction of Substituent and Solvent Effects in the Basicity of Nitriles
Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations
On the potential role of the amino nitrogen atom as a hydrogen bond acceptor in macromolecules
Theoretical Study of Azido−Tetrazole Isomerism: Effect of Solvent and Substituents and Mechanism of Isomerization
Dimerization of Carboxylic Acids: Reliability of Theoretical Calculations and the Effect of Solvent
Tautomerism of 1-methyl derivatives of uracil, thymine, and 5-bromouracil. Is tautomerism the basis for the mutagenicity of 5-bromouridine?
Reliability of MEP and MEP-derived properties computed from DFT methods for molecules containing P, S and CL
On the reaction mechanism of class Pi glutathione S-transferase
Solvent effects on tautomerism equilibria in heterocycles
Semiclassical-Continuum Approach to the Electrostatic Free Energy of Solvation
Suitability of density functional methods for calculation of electrostatic properties
Helical preferences of alanine, glycine, and aminoisobutyric homopeptides
Generalized linear response approximation in discrete methods
Role of the tautomerism of 2-azaadenine and 2-azahypoxanthine in substrate recognition by xanthine oxidase
Tautomerism of xanthine and alloxanthine: A model for substrate recognition by xanthine oxidase
An ab initio SCRF continuum study of the Lewis acid complexation of esters
Synthesis, chemical trapping and dimerization of tricyclo[3.3.0.03,7]oct-1(5)-ene, the consummate member of a series of pyramidalized alkenes
Theoretical determination of the solvation free energy in water and chloroform of the nucleic acid bases
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