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Photocatalytic Degradation of Methylene Blue (MB) and Methyl Orange (MO) by the Highly Oxidative Properties of SnO2–Sb2O3 Particles

Materials transactions, 2022-08, Vol.63 (8), p.1188-1196, Article MT-M2022014

2022

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Ab initio calculations and reduced density gradient analyses of the structure and energetics of hydrated calcium fluoride and calcium carbonate

Physical chemistry chemical physics : PCCP, 2019-03, Vol.21 (10), p.5744-5758

2019

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Substituent Inductive Effects on the Electrochemical Oxidation of Flavonoids Studied by Square Wave Voltammetry and Ab Initio Calculations

Molecules (Basel, Switzerland), 2016-10, Vol.21 (11), p.1422-1422

2016

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Role of hydrogen bonding in the conformations of lidocaine, mepivacaine and bupivacaine under aqueous solvation

Computational and theoretical chemistry, 2018-11, Vol.1144, p.9-17

2018

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Erratum to: Microsolvation and hydration enthalpies of CaC2O4(H2O)n (n = 0-16) and C2O42-(H2O)n (n = 0-14): an ab initio study

Journal of molecular modeling, 2016-08, Vol.22 (8), p.171-171

2016

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Erratum to: Microsolvation and hydration enthalpies of CaC2O4(H2O) n (n = 0-16) and C2O4 2-(H2O) n (n = 0-14): an ab initio study

Journal of molecular modeling, 2016-08, Vol.22 (8), p.1-1, Article 171

2016

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The electronic structure of substituted iminoboranes

Computational and theoretical chemistry, 2011-07, Vol.967 (1), p.160-164

Rosas-Garcia, Victor M.

2011

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Onset of Amorphous Structure in CaCO3: Geometric and Electronic Structures of (CaCO3)n (n = 2–7) Clusters by Ab Initio Calculations

Journal of cluster science, 2012-06, Vol.23 (2), p.203-219

2012

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Not all carboxylates are created equal: Differences in interaction of carboxylated peptides with a CaCO3 dimer

Biophysical chemistry, 2014-08, Vol.192, p.27-32

2014

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Microsolvation and hydration enthalpies of CaC2O4(H2O)n (n = 0-16) and C2O42-(H2O)n (n = 0-14): an ab initio study

Journal of molecular modeling, 2013-04, Vol.19 (4), p.1459-1471

2013

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Ring puckering in group 14 β-diketiminate chlorometallylenes is of quantum-mechanical origin

Polyhedron, 2012-07, Vol.42 (1), p.182-189

2012

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The aminoboranylidene–iminoborane isomerization

The Journal of chemical physics, 2003-11, Vol.119 (20), p.10647-10652

2003

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The electron cusp condition and the virial ratio as indicators of basis set quality

The Journal of chemical physics, 2003-02, Vol.118 (6), p.2491-2497

2003

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Ab initio calculations and reduced density gradient analyses of the structure and energetics of hydrated calcium fluoride and calcium carbonateElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06353b

2019-03

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Erratum to: Onset of Amorphous Structure in CaCO3: Geometric and Electronic Structures of (CaCO3)n (n = 2–7) Clusters by Ab Initio Calculations

Journal of cluster science, 2014, Vol.25 (1), p.335-335

2014

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Microsolvation and hydration enthalpies of CaS2O3(H2O) n (n = 0–19) and S2O3 2−(H2O) n (n = 0–16): an ab initio study

Journal of molecular modeling, 2015-04, Vol.21 (4), Article 98

2015

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Microsolvation and hydration enthalpies of CaS2O3(H2O)n (n = 0–19) and S2O32−(H2O)n (n = 0–16): an ab initio study

Journal of molecular modeling, 2015, Vol.21 (4)

2015

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Erratum to: Microsolvation and hydration enthalpies of CaC 2 O 4 (H 2 O) n (n = 0-16) and C 2 O 4 2- (H 2 O) n (n = 0-14): an ab initio study

Journal of molecular modeling, 2016-08, Vol.22 (8), p.171

2016

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Microsolvation and hydration enthalpies of CaC2O4(H2O) n (n = 0-16) and C2O4 2-(H2O) n (n = 0-14): an ab initio study

Journal of molecular modeling, 2013-04, Vol.19 (4), p.1459-1471

2013

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Microsolvation and hydration enthalpies of CaS2O3(H2O)(n) (n = 0-19) and S2O3(2-)(H2O)(n) (n = 0-16): an ab initio study

Journal of molecular modeling, 2015-04, Vol.21 (4), p.98-98

2015

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Conformationally-Dependent Free Energies of Solvation. An Explanation for the Large Group-Transfer Potential of Acetylcarnitine

Journal of the American Chemical Society, 1997-08, Vol.119 (32), p.7587-7588

1997

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A computational study of axial vs. equatorial preferences of phenyl-substituted phosphorinane oxides

Journal of molecular structure. Theochem, 2010-10, Vol.958 (1), p.133-136

2010

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Molecules for intramolecular recognition. 2. Synthesis and structures of dinaphthyl- and arylnaphthylethynes

Tetrahedron letters, 1992-10, Vol.33 (43), p.6431-6434

1992

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Application of Molecular Dynamics Simulation to Small Systems

Rosas-García, Víctor M

2012

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Potential oxygen-carrying complexes by design

Quimica Hoy, 2012-09, Vol.2 (4), p.4

2012

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Photocatalytic Degradation of Methylene Blue (MB) and Methyl Orange (MO) by the Highly Oxidative Properties of SnO2–Sb2O3 Particles

Ab initio calculations and reduced density gradient analyses of the structure and energetics of hydrated calcium fluoride and calcium carbonate

Substituent Inductive Effects on the Electrochemical Oxidation of Flavonoids Studied by Square Wave Voltammetry and Ab Initio Calculations

Role of hydrogen bonding in the conformations of lidocaine, mepivacaine and bupivacaine under aqueous solvation

Erratum to: Microsolvation and hydration enthalpies of CaC2O4(H2O)n (n = 0-16) and C2O42-(H2O)n (n = 0-14): an ab initio study

Erratum to: Microsolvation and hydration enthalpies of CaC2O4(H2O) n (n = 0-16) and C2O4 2-(H2O) n (n = 0-14): an ab initio study

The electronic structure of substituted iminoboranes

Onset of Amorphous Structure in CaCO3: Geometric and Electronic Structures of (CaCO3)n (n = 2–7) Clusters by Ab Initio Calculations

Not all carboxylates are created equal: Differences in interaction of carboxylated peptides with a CaCO3 dimer

Microsolvation and hydration enthalpies of CaC2O4(H2O)n (n = 0-16) and C2O42-(H2O)n (n = 0-14): an ab initio study

Ring puckering in group 14 β-diketiminate chlorometallylenes is of quantum-mechanical origin

The aminoboranylidene–iminoborane isomerization

The electron cusp condition and the virial ratio as indicators of basis set quality

Ab initio calculations and reduced density gradient analyses of the structure and energetics of hydrated calcium fluoride and calcium carbonateElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06353b

Erratum to: Onset of Amorphous Structure in CaCO3: Geometric and Electronic Structures of (CaCO3)n (n = 2–7) Clusters by Ab Initio Calculations

Microsolvation and hydration enthalpies of CaS2O3(H2O) n (n = 0–19) and S2O3 2−(H2O) n (n = 0–16): an ab initio study

Microsolvation and hydration enthalpies of CaS2O3(H2O)n (n = 0–19) and S2O32−(H2O)n (n = 0–16): an ab initio study

Erratum to: Microsolvation and hydration enthalpies of CaC 2 O 4 (H 2 O) n (n = 0-16) and C 2 O 4 2- (H 2 O) n (n = 0-14): an ab initio study

Microsolvation and hydration enthalpies of CaC2O4(H2O) n (n = 0-16) and C2O4 2-(H2O) n (n = 0-14): an ab initio study

Microsolvation and hydration enthalpies of CaS2O3(H2O)(n) (n = 0-19) and S2O3(2-)(H2O)(n) (n = 0-16): an ab initio study

Conformationally-Dependent Free Energies of Solvation. An Explanation for the Large Group-Transfer Potential of Acetylcarnitine

A computational study of axial vs. equatorial preferences of phenyl-substituted phosphorinane oxides

Molecules for intramolecular recognition. 2. Synthesis and structures of dinaphthyl- and arylnaphthylethynes

Application of Molecular Dynamics Simulation to Small Systems

Potential oxygen-carrying complexes by design

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