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Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone

International journal of molecular sciences, 2007-07, Vol.8 (7), p.688-694

2007

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Structural and electronic properties of Z isomers of (4α→6´´,2α→O→1´´)-phenylflavans substituted with R = H, OH and OCH3 calculated in aqueous solution with PCM solvation model

Journal of molecular modeling, 2012-04, Vol.18 (4), p.1667-1676

2012

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Study of the Structural and Electronic Properties of Valproic Acid and New Derivatives Used As Anticonvulsant Agents

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-03, Vol.115 (9), p.1686-1700

2011

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Theoretical study of Z isomers of A-type dimeric proanthocyanidins substituted with R=H, OH and OCH3: stability and reactivity properties

Journal of molecular modeling, 2010-12, Vol.16 (12), p.1895-1909

2010

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Topological properties of some PhSeX compounds

Journal of molecular modeling, 2012-03, Vol.18 (3), p.913-920

2012

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Three-Center−Two-Electron and Four-Center−Four-Electron Bonds. A Study by Electron Charge Density over the Structure of Methonium Cations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-08, Vol.110 (32), p.9974-9982

2006

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Conformational and stereoelectronic investigation of tryptamine. An AIM/NBO study

Journal of molecular modeling, 2012-06, Vol.18 (6), p.2577-2588

2012

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Conformational and electronic (AIM/NBO) study of unsubstituted A-type dimeric proanthocyanidin

Journal of molecular modeling, 2009-05, Vol.15 (5), p.537-550

2009

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Electronic structure and conformational properties of 1H-indole-3-acetic acid

Journal of molecular modeling, 2011-06, Vol.17 (6), p.1227-1239

2011

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Theoretical studies and vibrational spectra of 1H-indole-3-acetic acid. Exploratory conformational analysis of dimeric species

Journal of molecular modeling, 2011-06, Vol.17 (6), p.1381-1392

2011

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Aqueous solvent effects on the conformational space of tryptamine. Structural and electronic analysis

Journal of molecular modeling, 2013-03, Vol.19 (3), p.1109-1123

2013

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Spectroscopy properties of the amide group in valpromide and some derivatives with antiepileptic activity

Journal of Raman spectroscopy, 2009-12, Vol.40 (12), p.1797-1809

2009

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QSPR Study of Valproic Acid and Its Functionalized Derivatives

Molecular informatics, 2012-02, Vol.31 (2), p.181-188

2012

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Theoretical characterization of SOME amides and esters DERIVATIVES of valproic acid

Journal of molecular modeling, 2010-02, Vol.16 (2), p.343-359

2010

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Study of the Topological Properties of Some Pseudohalides

Journal of chemical theory and computation, 2006-09, Vol.2 (5), p.1335-1341

2006

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Experimental and theoretical study of the structure and vibrational spectra of valpromide, C7H15CONH2

Journal of Raman spectroscopy, 2009-01, Vol.40 (1), p.6-17

2009

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Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2009, Vol.71 (5), p.1989-1998

2009

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Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2007-04, Vol.66 (4), p.1208-1221

2007

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Some Electronic Correlation Effects in the Topological Analysis of the Laplacian of the Electronic Charge Density in C-n-Butonium Cations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-01, Vol.109 (1), p.181-190

2005

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Teoría del funcional de la densidad aplicada al estudio de la adsorción y disociación de hidrógeno molecular sobre pequeños Clusters de Molibdeno

Avances en ciencias e ingeniería, 2011, Vol.2 (4), p.7-12

2011

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Estudio DFT de pequeños agregados de Molibdeno

Avances en ciencias e ingeniería, 2011, Vol.2 (4), p.1-6

2011

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Ab Initio Topological Analysis of the Electronic Density in n-Butonium Cations and Their van der Waals Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-02, Vol.106 (8), p.1584-1595

2002

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Ab Initio Topological Analysis of the Electronic Density in Proponium Cations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-08, Vol.104 (32), p.7586-7592

2000

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Synthesis, characterization and biological properties of vanadyl(IV) complexes of diclofenac and indomethacin: an experimental and theoretical study

Applied organometallic chemistry, 2005-06, Vol.19 (6), p.711-718

2005

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Charge delocalization in Z-isomers of (4α→6″, 2α→O→1″)-phenylflavans with R=H, OH and OCH3. Effects on bond dissociation enthalpies and ionization potentials

Computational and theoretical chemistry, 2013-02, Vol.1006, p.37-46

2013

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Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone

Structural and electronic properties of Z isomers of (4α→6´´,2α→O→1´´)-phenylflavans substituted with R = H, OH and OCH3 calculated in aqueous solution with PCM solvation model

Study of the Structural and Electronic Properties of Valproic Acid and New Derivatives Used As Anticonvulsant Agents

Theoretical study of Z isomers of A-type dimeric proanthocyanidins substituted with R=H, OH and OCH3: stability and reactivity properties

Topological properties of some PhSeX compounds

Three-Center−Two-Electron and Four-Center−Four-Electron Bonds. A Study by Electron Charge Density over the Structure of Methonium Cations

Conformational and stereoelectronic investigation of tryptamine. An AIM/NBO study

Conformational and electronic (AIM/NBO) study of unsubstituted A-type dimeric proanthocyanidin

Electronic structure and conformational properties of 1H-indole-3-acetic acid

Theoretical studies and vibrational spectra of 1H-indole-3-acetic acid. Exploratory conformational analysis of dimeric species

Aqueous solvent effects on the conformational space of tryptamine. Structural and electronic analysis

Spectroscopy properties of the amide group in valpromide and some derivatives with antiepileptic activity

QSPR Study of Valproic Acid and Its Functionalized Derivatives

Theoretical characterization of SOME amides and esters DERIVATIVES of valproic acid

Study of the Topological Properties of Some Pseudohalides

Experimental and theoretical study of the structure and vibrational spectra of valpromide, C7H15CONH2

Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate

Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin

Some Electronic Correlation Effects in the Topological Analysis of the Laplacian of the Electronic Charge Density in C-n-Butonium Cations

Teoría del funcional de la densidad aplicada al estudio de la adsorción y disociación de hidrógeno molecular sobre pequeños Clusters de Molibdeno

Estudio DFT de pequeños agregados de Molibdeno

Ab Initio Topological Analysis of the Electronic Density in n-Butonium Cations and Their van der Waals Complexes

Ab Initio Topological Analysis of the Electronic Density in Proponium Cations

Synthesis, characterization and biological properties of vanadyl(IV) complexes of diclofenac and indomethacin: an experimental and theoretical study

Charge delocalization in Z-isomers of (4α→6″, 2α→O→1″)-phenylflavans with R=H, OH and OCH3. Effects on bond dissociation enthalpies and ionization potentials

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