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Results: 1-19 |
Results: 19
A study of the nucleophilic attack of the beta-lactamic bond of antibiotics in water solution
Authors: Bounaim, L Smeyers, NJ Gonzalez-Jonte, RH Alvarez-Idaboy, JR Ezzamarty, A Smeyers, YG
Citation: L. Bounaim et al., A study of the nucleophilic attack of the beta-lactamic bond of antibiotics in water solution, J MOL ST-TH, 539, 2001, pp. 233-243
Special issue: Theoretical chemistry - A selection of papers from the tenth Brazilian symposium of Theoretical Chemistry, Caxambu, MG, Brazil, 21-24 November 1999 - Preface
Authors: Smeyers, YG Nascimento, MAC
Citation: Yg. Smeyers et Mac. Nascimento, Special issue: Theoretical chemistry - A selection of papers from the tenth Brazilian symposium of Theoretical Chemistry, Caxambu, MG, Brazil, 21-24 November 1999 - Preface, J MOL ST-TH, 539, 2001, pp. IX-IX
An ab initio structural study of some derivatives of ibuprofen as possibleanti-inflammatory agents
Authors: Villa, M Smeyers, NJ Senent, ML Smeyers, YG
Citation: M. Villa et al., An ab initio structural study of some derivatives of ibuprofen as possibleanti-inflammatory agents, J MOL ST-TH, 537, 2001, pp. 265-269
Ab initio determination of the roto-torsional energy levels of hydrogen peroxide
Authors: Senent, ML Fernandez-Herrera, S Smeyers, YG
Citation: Ml. Senent et al., Ab initio determination of the roto-torsional energy levels of hydrogen peroxide, SPECT ACT A, 56(8), 2000, pp. 1457-1468
A study of the internal dynamics of trimethylamine by means of the non-rigid group theory
Authors: Smeyers, YG Villa, M
Citation: Yg. Smeyers et M. Villa, A study of the internal dynamics of trimethylamine by means of the non-rigid group theory, J MATH CHEM, 28(4), 2000, pp. 377-388
Ab initio determination of the infrared phosphine torsion spectrum in vinylphosphine with ZPE correction
Authors: Melendez, FJ Gallego-Luxan, B Demaison, J Smeyers, YG
Citation: Fj. Melendez et al., Ab initio determination of the infrared phosphine torsion spectrum in vinylphosphine with ZPE correction, J COMPUT CH, 21(13), 2000, pp. 1167-1175
Reaction mechanism of the acyl-enzyme formation in beta-lactam hydrolysis by means of quantum chemical modeling
Authors: Alvarez-Idaboy, JR Gonzalez-Jonte, R Hernandez-Laguna, A Smeyers, YG
Citation: Jr. Alvarez-idaboy et al., Reaction mechanism of the acyl-enzyme formation in beta-lactam hydrolysis by means of quantum chemical modeling, J MOL ST-TH, 504, 2000, pp. 13-28
The Half Projected Hartree-Fock model for determining singlet excited states.
Authors: Smeyers, YG
Citation: Yg. Smeyers, The Half Projected Hartree-Fock model for determining singlet excited states., ADV QUANT C, 36, 2000, pp. 253-270
Variational evaluation of the HSSHFIR transitions: The anomalous K-doubling
Authors: Senent, ML Smeyers, YG Dominguez-Gomez, R Arroyo, A Fernandez-Herrera, S
Citation: Ml. Senent et al., Variational evaluation of the HSSHFIR transitions: The anomalous K-doubling, J MOL SPECT, 203(2), 2000, pp. 209-215
A theoretical study of the methyl and aldehyde torsion FIR spectra in symmetric propanal isotopomers
Authors: Smeyers, YG Villa, M Uc, VH Vivier-Bunge, A
Citation: Yg. Smeyers et al., A theoretical study of the methyl and aldehyde torsion FIR spectra in symmetric propanal isotopomers, J MOL SPECT, 201(1), 2000, pp. 62-69
Ab initio determination of the far infrared spectra of some isotopic varieties of ethanol
Authors: Senent, ML Smeyers, YG Dominguez-Gomez, R Villa, M
Citation: Ml. Senent et al., Ab initio determination of the far infrared spectra of some isotopic varieties of ethanol, J CHEM PHYS, 112(13), 2000, pp. 5809-5819
Influence of the vibrational zero-point energy correction on the amine inversion barrier and the far-infrared spectrum of methylamine
Authors: Smeyers, YG Villa, M
Citation: Yg. Smeyers et M. Villa, Influence of the vibrational zero-point energy correction on the amine inversion barrier and the far-infrared spectrum of methylamine, CHEM P LETT, 324(4), 2000, pp. 273-278
Special issue - Theoretical Chemistry - Proceedings of the XXIVth International Congress of Theoretical Chemistry of Latin Expression, Puebla, Mexico, 20-25 September 1998 - Preface
Authors: Smeyers, YG Palma, A
Citation: Yg. Smeyers et A. Palma, Special issue - Theoretical Chemistry - Proceedings of the XXIVth International Congress of Theoretical Chemistry of Latin Expression, Puebla, Mexico, 20-25 September 1998 - Preface, J MOL ST-TH, 493, 1999, pp. IX-IX
A MP2 four-dimensional potential energy surface of dimethyl-amine
Authors: Senent, ML Smeyers, YG
Citation: Ml. Senent et Yg. Smeyers, A MP2 four-dimensional potential energy surface of dimethyl-amine, THEOCHEM, 464(1-3), 1999, pp. 137-143
Theoretical chemistry - A selection of papers from the Ninth Brazilian Symposium of Theoretical Chemistry, Caxambu, MG, Brazil, 16-19 November 1997 -Preface
Authors: Smeyers, YG Canuto, S
Citation: Yg. Smeyers et S. Canuto, Theoretical chemistry - A selection of papers from the Ninth Brazilian Symposium of Theoretical Chemistry, Caxambu, MG, Brazil, 16-19 November 1997 -Preface, THEOCHEM, 464(1-3), 1999, pp. IX-IX
Ab initio determination of the effect of the C-C bond enlargement, the H wagging and the COH bending, on the torsional frequencies of glyoxal
Authors: Senent, ML Herrera, SF Gomez, RD Smeyers, YG Villa, M
Citation: Ml. Senent et al., Ab initio determination of the effect of the C-C bond enlargement, the H wagging and the COH bending, on the torsional frequencies of glyoxal, MOLEC PHYS, 96(5), 1999, pp. 775-783
Half-projected Hartree-Fock calculations for the spectroscopic parameters,frequencies, and intensities of the torsional mode of the lowest lying singlet excited states of hydrogen peroxide
Authors: Mukherjee, PK Senent, ML Smeyers, YG
Citation: Pk. Mukherjee et al., Half-projected Hartree-Fock calculations for the spectroscopic parameters,frequencies, and intensities of the torsional mode of the lowest lying singlet excited states of hydrogen peroxide, INT J QUANT, 75(4-5), 1999, pp. 631-636
Two-dimensional treatment of the aldehydic carbonyl torsion and hydrogen wagging in gas-phase propanal
Authors: Vivier-Bunge, A Uc, VH Smeyers, YG
Citation: A. Vivier-bunge et al., Two-dimensional treatment of the aldehydic carbonyl torsion and hydrogen wagging in gas-phase propanal, INT J QUANT, 72(4), 1999, pp. 411-420
On the dilemma of the potential energy calculations with geometry optimization for spectroscopic purposes: application to a two-dimensional problem
Authors: Villa, M Herrera-Perez, QG Smeyers, YG
Citation: M. Villa et al., On the dilemma of the potential energy calculations with geometry optimization for spectroscopic purposes: application to a two-dimensional problem, CHEM P LETT, 306(1-2), 1999, pp. 78-82
Risultati: 1-19 |