Victor M. Rosas-Garcia

Publications

• Microsolvation and hydration enthalpies of CaC2O4(H2O) (n) (n=0-16) and C2O4 (2-)(H2O) (n) (n=0-14): an ab initio study DOI: 10.1007/s00894-012-1707-6
• Potential Oxygen-carrying Complexes by Design ISSN: 2007-1183
• Molecular Dynamics - Theoretical Developments and Applications in Nanotechnology and Energy DOI: 10.5772/35741
• Ring puckering in group 14 beta-diketiminate chlorometallylenes is of quantum-mechanical origin DOI: 10.1016/j.poly.2012.05.011
• Onset of Amorphous Structure in CaCO3: Geometric and Electronic Structures of (CaCO3)(n) (n=2-7) Clusters by Ab Initio Calculations DOI: 10.1007/s10876-011-0420-4
• The electronic structure of substituted iminoboranes DOI: 10.1016/j.comptc.2011.04.010
• A computational study of axial vs. equatorial preferences of phenyl-substituted phosphorinane oxides DOI: 10.1016/j.theochem.2010.07.039
• Computational study on the dirnerization of indoloquinolizines DOI: 10.1016/j.theochem.2005.01.022
• The electron cusp condition and the virial ratio as indicators of basis set quality DOI: 10.1063/1.1535440
• The aminoboranylidene-iminoborane isomerization DOI: 10.1063/1.1620498
• Conformationally-dependent free energies of solvation. An explanation for the large group-transfer potential of acetylcarnitine ISSN: 0002-7863
• MOLECULES FOR INTRAMOLECULAR RECOGNITION .2. SYNTHESIS AND STRUCTURES OF DINAPHTHYLETHYNES AND ARYLNAPHTHYLETHYNES ISSN: 0040-4039
• Towards the Design of Carnitine Acyltransferase Inhibitors: Modeling the Conformational Behavior of (R)-Carnitine, (R)-Acetylcarnitine, Morpholinium rings, and 2-Oxo-1,3,6-dioxazaphosphacinium rings.
• Not all carboxylates are created equal: Differences in interaction of carboxylated peptides with a CaCO3 dimer
• Potential Oxygen-carrying Complexes by Design
• Molecular Dynamics - Theoretical Developments and Applications in Nanotechnology and Energy
• Substituent Inductive Effects on the Electrochemical Oxidation of Flavonoids Studied by Square Wave Voltammetry and Ab Initio Calculations
• Ring puckering in group 14 beta-diketiminate chlorometallylenes is of quantum-mechanical origin
• The aminoboranylidene-iminoborane isomerization
• The electronic structure of substituted iminoboranes
• Energetics of the non-covalent interactions in the acetonechloroform system by MP2/CBS quantum chemical calculations
• MOLECULES FOR INTRAMOLECULAR RECOGNITION .2. SYNTHESIS AND STRUCTURES OF DINAPHTHYLETHYNES AND ARYLNAPHTHYLETHYNES
• Theoretical Modeling of Photocatalytic Degradation Mechanism of Ethylene Over TiO2
• Role of hydrogen bonding in the conformations of lidocaine, mepivacaine and bupivacaine under aqueous solvation
• Substituent Inductive Effects on the Electrochemical Oxidation of Flavonoids Studied by Square Wave Voltammetry and Ab Initio Calculations
• Microsolvation and hydration enthalpies of CaS2O3(H2O)n(n = 0–19) and S2O32−(H2O)n(n = 0–16): an ab initio study
• Towards the Design of Carnitine Acyltransferase Inhibitors: Modeling the Conformational Behavior of (R)-Carnitine, (R)-Acetylcarnitine, Morpholinium rings, and 2-Oxo-1,3,6-dioxazaphosphacinium rings.
• Microsolvation and hydration enthalpies of CaC2O4(H2O) (n) (n=0-16) and C2O4 (2-)(H2O) (n) (n=0-14): an ab initio study
• Onset of Amorphous Structure in CaCO3: Geometric and Electronic Structures of (CaCO3)(n) (n=2-7) Clusters by Ab Initio Calculations
• A computational study of axial vs. equatorial preferences of phenyl-substituted phosphorinane oxides
• Computational study on the dirnerization of indoloquinolizines
• The electron cusp condition and the virial ratio as indicators of basis set quality
• Conformationally-dependent free energies of solvation. An explanation for the large group-transfer potential of acetylcarnitine
• Erratum to: Onset of Amorphous Structure in CaCO3: Geometric and Electronic Structures of (CaCO3)n (n = 2-7) Clusters by Ab Initio Calculations (J Clust Sci, (2012) 23, (203-219), DOI 10.1007/s10876-011-0420-4)
• Erratum to Microsolvation and hydration enthalpies of CaC2O4(H2O)n (n = 0-16) and C2O42-(H2O)n (n = 0-14): an ab initio study (J Mol Model, Doi 10.1007/s00894-012-1707-6)
• Ab initio calculations and reduced density gradient analyses of the structure and energetics of hydrated calcium fluoride and calcium carbonate