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Results: 1-25 | 26-45
Results: 1-25/45
AN AB-INITIO 3-DIMENSIONAL TORSION-TORSION-BENDING ANALYSIS OF THE FAR-INFRARED SPECTRA OF DIMETHYLAMINE
Authors: SENENT ML SMEYERS YG MOULE DC
Citation: Ml. Senent et al., AN AB-INITIO 3-DIMENSIONAL TORSION-TORSION-BENDING ANALYSIS OF THE FAR-INFRARED SPECTRA OF DIMETHYLAMINE, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(34), 1998, pp. 6730-6736
QUANTUM-MECHANICAL AND QSAR STUDY OF SOME ALPHA-ARYLPROPIONIC ACIDS AS ANTIINFLAMMATORY AGENTS
Authors: SMEYERS YG BOUNIAM L SMEYERS NJ EZZAMARTY A HERNANDEZLAGUNA A SAINZDIAZ CI
Citation: Yg. Smeyers et al., QUANTUM-MECHANICAL AND QSAR STUDY OF SOME ALPHA-ARYLPROPIONIC ACIDS AS ANTIINFLAMMATORY AGENTS, European journal of medicinal chemistry, 33(2), 1998, pp. 103-112
EXPLORING POTENTIAL-ENERGY HYPERSURFACES FOR TRIPLE SYMMETRICAL INVERSION IN 3-AZABICYCLO[3.3.1]NONAN-9-ONE AND ITS N-METHYL DERIVATIVE
Authors: SMEYERS NJ MELENDEZ FJ SMEYERS YG
Citation: Nj. Smeyers et al., EXPLORING POTENTIAL-ENERGY HYPERSURFACES FOR TRIPLE SYMMETRICAL INVERSION IN 3-AZABICYCLO[3.3.1]NONAN-9-ONE AND ITS N-METHYL DERIVATIVE, Journal of computational chemistry, 19(14), 1998, pp. 1567-1574
SPECIAL ISSUE - THEORETICAL CHEMISTRY 1996 - PROCEEDINGS OF THE XXIIIRD INTERNATIONAL-CONGRESS OF THEORETICAL CHEMISTRY OF LATIN EXPRESSION, CACERES, SPAIN, 16-20 SEPTEMBER 1996 - PREFACE
Authors: SMEYERS YG HERNANDEZLAGUNA A
Citation: Yg. Smeyers et A. Hernandezlaguna, SPECIAL ISSUE - THEORETICAL CHEMISTRY 1996 - PROCEEDINGS OF THE XXIIIRD INTERNATIONAL-CONGRESS OF THEORETICAL CHEMISTRY OF LATIN EXPRESSION, CACERES, SPAIN, 16-20 SEPTEMBER 1996 - PREFACE, Journal of molecular structure. Theochem, 426, 1998, pp. 9-9
DYNAMICAL AND SPECTROSCOPIC STUDY OF INTERNAL-ROTATION IN FORMIC, THIOLFORMIC, THIONFORMIC AND DITHIOFORMIC ACIDS USING A REDUCED POTENTIALMODEL
Authors: SMEYERS YG VILLA M CARDENASJIRON GI TOROLABBE A
Citation: Yg. Smeyers et al., DYNAMICAL AND SPECTROSCOPIC STUDY OF INTERNAL-ROTATION IN FORMIC, THIOLFORMIC, THIONFORMIC AND DITHIOFORMIC ACIDS USING A REDUCED POTENTIALMODEL, Journal of molecular structure. Theochem, 426, 1998, pp. 155-163
AN AB-INITIO 3-DIMENSIONAL TORSION-TORSION-WAGGING ANALYSIS OF THE FAR-INFRARED SPECTRA OF DIMETHYLAMINE
Authors: SENENT ML SMEYERS YG MOULE DC
Citation: Ml. Senent et al., AN AB-INITIO 3-DIMENSIONAL TORSION-TORSION-WAGGING ANALYSIS OF THE FAR-INFRARED SPECTRA OF DIMETHYLAMINE, Molecular physics, 94(6), 1998, pp. 949-961
AB-INITIO DETERMINATION OF THE TORSION-WAGGING AND WAGGING-BENDING INFRARED BAND-STRUCTURE SPECTRUM OF METHYLAMINE
Authors: SMEYERS YG VILLA M SENENT ML
Citation: Yg. Smeyers et al., AB-INITIO DETERMINATION OF THE TORSION-WAGGING AND WAGGING-BENDING INFRARED BAND-STRUCTURE SPECTRUM OF METHYLAMINE, Journal of molecular spectroscopy (Print), 191(2), 1998, pp. 232-238
2-DIMENSIONAL TREATMENT OF THE METHYL AND ALDEHYDIC TORSIONS IN GAS-PHASE PROPANAL
Authors: VIVIERBUNGE A UC VH SMEYERS YG
Citation: A. Vivierbunge et al., 2-DIMENSIONAL TREATMENT OF THE METHYL AND ALDEHYDIC TORSIONS IN GAS-PHASE PROPANAL, The Journal of chemical physics, 109(6), 1998, pp. 2279-2286
PROCEEDINGS OF THE 8TH BRAZILIAN SYMPOSIUM OF THEORETICAL CHEMISTRY -CAXAMBU, MG, BRAZIL - 19-22 NOVEMBER 1995 - PREFACE
Authors: SMEYERS YG BRUNS RE
Citation: Yg. Smeyers et Re. Bruns, PROCEEDINGS OF THE 8TH BRAZILIAN SYMPOSIUM OF THEORETICAL CHEMISTRY -CAXAMBU, MG, BRAZIL - 19-22 NOVEMBER 1995 - PREFACE, Journal of molecular structure. Theochem, 394(2-3), 1997, pp. 9-9
SPECIAL ISSUE - THEORETICAL CHEMISTRY 1995 - PROCEEDINGS OF THE 22ND INTERNATIONAL-CONGRESS OF THEORETICAL CHEMISTS OF LATIN EXPRESSION, PUCON, CHILE, 25-29 SEPTEMBER 1995
Authors: SMEYERS YG TOROLABBE A
Citation: Yg. Smeyers et A. Torolabbe, SPECIAL ISSUE - THEORETICAL CHEMISTRY 1995 - PROCEEDINGS OF THE 22ND INTERNATIONAL-CONGRESS OF THEORETICAL CHEMISTS OF LATIN EXPRESSION, PUCON, CHILE, 25-29 SEPTEMBER 1995, Journal of molecular structure. Theochem, 390, 1997, pp. 10-10
THE HALF PROJECTED HARTREE-FOCK FUNCTION FOR DETERMINING SINGLET EXCITED-STATES - APPLICATION TO CYCLOBUTANONE AND 3-CYCLOPENTEN-1-ONE
Authors: SMEYERS YG RUIZ MB OTTO PP
Citation: Yg. Smeyers et al., THE HALF PROJECTED HARTREE-FOCK FUNCTION FOR DETERMINING SINGLET EXCITED-STATES - APPLICATION TO CYCLOBUTANONE AND 3-CYCLOPENTEN-1-ONE, Journal of molecular structure. Theochem, 390, 1997, pp. 91-99
ELECTRONIC-STRUCTURE AND CONFORMATIONAL PROPERTIES OF (CARBOXY-ALKENYL)-PHOSPHONIC ACIDS
Authors: SAINZDIAZ CI HERNANDEZLAGUNA A SMEYERS YG
Citation: Ci. Sainzdiaz et al., ELECTRONIC-STRUCTURE AND CONFORMATIONAL PROPERTIES OF (CARBOXY-ALKENYL)-PHOSPHONIC ACIDS, Journal of molecular structure. Theochem, 390, 1997, pp. 127-138
MOLECULAR-STRUCTURE AND CONFORMATIONAL-ANALYSIS OF CHIRAL ALCOHOLS - APPLICATION TO THE ENANTIOSELECTIVITY STUDY OF LIPASES
Authors: SAINZDIAZ CI WOHLFAHRT G NOGOCEKE E HERNANDEZLAGUNA A SMEYERS YG MENGE U
Citation: Ci. Sainzdiaz et al., MOLECULAR-STRUCTURE AND CONFORMATIONAL-ANALYSIS OF CHIRAL ALCOHOLS - APPLICATION TO THE ENANTIOSELECTIVITY STUDY OF LIPASES, Journal of molecular structure. Theochem, 390, 1997, pp. 225-237
AB-INITIO THEORETICAL-STUDY OF THE METHYL AND PHOSPHINE TORSION MODESIN ETHYLPHOSPHINE
Authors: SMEYERS YG MELENDEZ FJ SENENT ML
Citation: Yg. Smeyers et al., AB-INITIO THEORETICAL-STUDY OF THE METHYL AND PHOSPHINE TORSION MODESIN ETHYLPHOSPHINE, The Journal of chemical physics, 106(5), 1997, pp. 1709-1717
THE EFFECTS OF THE C=O WAGGING COORDINATE RELAXATION ON THE FAR-INFRARED TORSIONAL SPECTRUM OF ACETONE
Authors: MELENDEZ FJ SENENT ML SMEYERS YG
Citation: Fj. Melendez et al., THE EFFECTS OF THE C=O WAGGING COORDINATE RELAXATION ON THE FAR-INFRARED TORSIONAL SPECTRUM OF ACETONE, Chemical physics letters, 265(6), 1997, pp. 649-652
THE SIMPLEX-METHOD FOR GEOMETRY OPTIMIZATION IN HALF-PROJECTED HARTREE-FOCK CALCULATIONS OF EXCITED-STATES
Authors: RUIZ MB OTTO P SMEYERS YG
Citation: Mb. Ruiz et al., THE SIMPLEX-METHOD FOR GEOMETRY OPTIMIZATION IN HALF-PROJECTED HARTREE-FOCK CALCULATIONS OF EXCITED-STATES, Journal of molecular structure. Theochem, 365(2-3), 1996, pp. 151-165
AB-INITIO CALCULATIONS AND ANALYSIS OF THE TORSIONAL SPECTRA OF DIMETHYLAMINE AND DIMETHYLPHOSPHINE
Authors: SENENT ML SMEYERS YG
Citation: Ml. Senent et Yg. Smeyers, AB-INITIO CALCULATIONS AND ANALYSIS OF THE TORSIONAL SPECTRA OF DIMETHYLAMINE AND DIMETHYLPHOSPHINE, The Journal of chemical physics, 105(7), 1996, pp. 2789-2797
A STUDY OF THE MOLECULAR-ORBITAL LOCALIZATION INTO AN EXTENDED HARTREE-FOCK APPROACH - APPLICATION TO THE BEH2 GROUND-STATE
Authors: SMEYERS YG GONZALEZGUERRA A MARTINGONZALEZ J FERNANDEZSERRA P
Citation: Yg. Smeyers et al., A STUDY OF THE MOLECULAR-ORBITAL LOCALIZATION INTO AN EXTENDED HARTREE-FOCK APPROACH - APPLICATION TO THE BEH2 GROUND-STATE, International journal of quantum chemistry, 60(1), 1996, pp. 493-504
THE NONRIGID GROUP FOR WAGGING AND TORSION MODES IN METHYLAMINE
Authors: SMEYERS YG VILLA M ORTIZ E
Citation: Yg. Smeyers et al., THE NONRIGID GROUP FOR WAGGING AND TORSION MODES IN METHYLAMINE, Journal of mathematical chemistry, 18(2-4), 1995, pp. 209-216
MO STUDY OF THE BENZYLPEROXYL RADICAL, AN INTERMEDIATE IN ATMOSPHERICOZONE FORMATION
Authors: GARCIA I UC V RUIZ ME SMEYERS YG BUNGE AV
Citation: I. Garcia et al., MO STUDY OF THE BENZYLPEROXYL RADICAL, AN INTERMEDIATE IN ATMOSPHERICOZONE FORMATION, Journal of molecular structure. Theochem, 340, 1995, pp. 149-158
PROCEEDINGS OF THE VIITH BRAZILIAN-SYMPOSIUM-ON-THEORETICAL-CHEMISTRY
Authors: SMEYERS YG FREITAS LCG ORVILLETHOMAS WJ
Citation: Yg. Smeyers et al., PROCEEDINGS OF THE VIITH BRAZILIAN-SYMPOSIUM-ON-THEORETICAL-CHEMISTRY, Journal of molecular structure. Theochem, 335, 1995, pp. 9-9
AB-INITIO DETERMINATION OF THE CRITICAL-POINTS OF THE POTENTIAL-ENERGY SURFACE OF THE N-(3)-H AND N-(1,N-3)-H TAUTOMERS OF HISTAMINE MONOCATION
Authors: HERNANDEZLAGUNA A CRUZRODRIGUEZ Z SMEYERS YG ARTECA GA ABBOUDD JLM TAPIA O
Citation: A. Hernandezlaguna et al., AB-INITIO DETERMINATION OF THE CRITICAL-POINTS OF THE POTENTIAL-ENERGY SURFACE OF THE N-(3)-H AND N-(1,N-3)-H TAUTOMERS OF HISTAMINE MONOCATION, Journal of molecular structure. Theochem, 335, 1995, pp. 77-87
MNDO PM3 THEORETICAL-STUDY OF POLYMERIZATION INITIATORS - APPLICATIONTO BENZOPHENOL-KETYL RADICAL/
Authors: SMEYERS YG ALHAKAKK MT MONTERO LA
Citation: Yg. Smeyers et al., MNDO PM3 THEORETICAL-STUDY OF POLYMERIZATION INITIATORS - APPLICATIONTO BENZOPHENOL-KETYL RADICAL/, Journal of molecular structure. Theochem, 335, 1995, pp. 205-213
THEORETICAL CHEMISTRY 1993 - PROCEEDINGS OF THE XXIST INTERNATIONAL-CONGRESS OF THEORETICAL CHEMISTS OF LATIN EXPRESSION HELD AT GRENOBLE, FRANCE, 20-24 SEPTEMBER 1993
Authors: SMEYERS YG GRAND A ORVILLETHOMAS WJ
Citation: Yg. Smeyers et al., THEORETICAL CHEMISTRY 1993 - PROCEEDINGS OF THE XXIST INTERNATIONAL-CONGRESS OF THEORETICAL CHEMISTS OF LATIN EXPRESSION HELD AT GRENOBLE, FRANCE, 20-24 SEPTEMBER 1993, Journal of molecular structure. Theochem, 330, 1995, pp. 11-11
AN AB-INITIO COMPARATIVE STRUCTURAL STUDY OF ALKENYLPHOSPHONIC ACID-DERIVATIVES
Authors: SAINZDIAZ CI HERNANDEZLAGUNA A SMEYERS NJ SMEYERS YG
Citation: Ci. Sainzdiaz et al., AN AB-INITIO COMPARATIVE STRUCTURAL STUDY OF ALKENYLPHOSPHONIC ACID-DERIVATIVES, Journal of molecular structure. Theochem, 330, 1995, pp. 231-242
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