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Publicaciones en la fuente JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Tipo Año Título Fuente
Artículo2006An evaluation of non-periodic boundary condition models in molecular dynamics simulations using prion octapeptides as probesJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo2006Ba adsorption on the TiO2 (110) surface. A density functional studyJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo2004Atomistic simulations of Cu deposition on the alpha-Al2O3 (0001) surfaceJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo2004Local orbitals for quasi-degenerate systemsJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo2003Multi-reference configuration interaction using localized orbitals: a test study on H-NJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1999Cr2O3 (0001) oxygen-terminating surface. A molecular dynamics studyJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1997Ab initio calculation of the electronic coupling element in bimetallic model compounds [M-L-M]+, M = Be, Mg, Zn; L = O, S, -CH2-, -C≡C-; electron correlation effects and dependence on the bridge natureJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1997An ab initio study of the CH2O adsorption on the MgO (100) surface. Effects of replacing the active Mg2+ ion by different metallic cationsJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1996Calculation of rate constants from UV-vis spectroscopic data: An application of the Marcus-Hush modelJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1996Role of geometrical relaxation in solution of simple molecules exhibiting anomeric effectsJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1995An ab-initio mc-scf study of the solvent effects in polar and nonpolar [2+2]-cycloadditionsJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1993An ab initio model potential for the N2 molecule. Application to the study of the N2 ... HF complexJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1993Molecular dynamics simulation of the structure of the catalytic system La2O3-γ-Al2O3JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1990Mndo and am1 estimation of the electrostaci , induction and dispersion contributions to the solvation energy by a continuum modelJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1989Studies on conformation and configuration of beta-hydroxysulfoxidesJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1987Theoretical study on the hydroxide ion addition to estersJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1986Kinetic stability in tetrahedral intermediates of anionic esters - a theoretical-studyJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1985Water molecule migration in walden inversion reactionJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM