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Results: 1-25 | 26-29
Results: 1-25/29
SOLIDS MODELED BY AB-INITIO CRYSTAL-FIELD METHODS - PART-17 - STUDY OF THE STRUCTURE AND VIBRATIONAL-SPECTRUM OF UREA IN THE GAS-PHASE AND IN ITS P(4)OVER-BAR2(1)M CRYSTAL PHASE
Authors: ROUSSEAU B VANALSENOY C KEULEERS R DESSEYN HO
Citation: B. Rousseau et al., SOLIDS MODELED BY AB-INITIO CRYSTAL-FIELD METHODS - PART-17 - STUDY OF THE STRUCTURE AND VIBRATIONAL-SPECTRUM OF UREA IN THE GAS-PHASE AND IN ITS P(4)OVER-BAR2(1)M CRYSTAL PHASE, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(32), 1998, pp. 6540-6548
AB-INITIO DETERMINATION OF THE FORCE-FIELD OF DICHLOROMETHANE, VERIFIED BY GAS-PHASE INFRARED FREQUENCIES AND INTENSITIES AND APPLIED TO A COMBINED ELECTRON-DIFFRACTION AND MICROWAVE INVESTIGATION OF GEOMETRY (VOL 101, PG 5919, 1997)
Authors: WANG Y TREMMEL J DESMEDT J VANALSENOY C GEISE HJ VANDERVEKEN B
Citation: Y. Wang et al., AB-INITIO DETERMINATION OF THE FORCE-FIELD OF DICHLOROMETHANE, VERIFIED BY GAS-PHASE INFRARED FREQUENCIES AND INTENSITIES AND APPLIED TO A COMBINED ELECTRON-DIFFRACTION AND MICROWAVE INVESTIGATION OF GEOMETRY (VOL 101, PG 5919, 1997), The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(19), 1998, pp. 3457-3457
AB-INITIO GEOMETRY DETERMINATIONS OF PROTEINS - 1 - CRAMBIN
Authors: VANALSENOY C YU CH PEETERS A MARTIN JML SCHAFER L
Citation: C. Vanalsenoy et al., AB-INITIO GEOMETRY DETERMINATIONS OF PROTEINS - 1 - CRAMBIN, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(12), 1998, pp. 2246-2251
INVESTIGATION OF THE REACTIVITY OF THIOPHENE COMPOUNDS TOWARDS BUTYLLITHIUM USING THE MOLECULAR ELECTROSTATIC POTENTIAL
Authors: BLOCKHUYS F PETEN C VANALSENOY C GEISE HJ
Citation: F. Blockhuys et al., INVESTIGATION OF THE REACTIVITY OF THIOPHENE COMPOUNDS TOWARDS BUTYLLITHIUM USING THE MOLECULAR ELECTROSTATIC POTENTIAL, Journal of molecular structure, 445(1-3), 1998, pp. 187-195
SOLIDS MODELED BY AB-INITIO CRYSTAL-FIELD METHODS .12. STRUCTURE, ORIENTATION, AND POSITION OF A-TYPE CARBONATE IN A HYDROXYAPATITE LATTICE
Authors: PEETERS A DEMAEYER EAP VANALSENOY C VERBEECK RMH
Citation: A. Peeters et al., SOLIDS MODELED BY AB-INITIO CRYSTAL-FIELD METHODS .12. STRUCTURE, ORIENTATION, AND POSITION OF A-TYPE CARBONATE IN A HYDROXYAPATITE LATTICE, JOURNAL OF PHYSICAL CHEMISTRY B, 101(20), 1997, pp. 3995-3998
NONEMPIRICAL QUANTUM-CHEMICAL CALCULATION OF HENRY AND SEPARATION CONSTANTS AND HEATS OF ADSORPTION FOR DIATOMIC GASES IN FAUJASITE
Authors: PEIRS JC DEPROFT F BARON G VANALSENOY C GEERLINGS P
Citation: Jc. Peirs et al., NONEMPIRICAL QUANTUM-CHEMICAL CALCULATION OF HENRY AND SEPARATION CONSTANTS AND HEATS OF ADSORPTION FOR DIATOMIC GASES IN FAUJASITE, Chemical communications, (6), 1997, pp. 531-532
AB-INITIO DETERMINATION OF THE FORCE-FIELD OF DICHLOROMETHANE, VERIFIED BY GAS-PHASE INFRARED FREQUENCIES AND INTENSITIES AND APPLIED TO A COMBINED ELECTRON-DIFFRACTION AND MICROWAVE INVESTIGATION OF GEOMETRY
Authors: WANG Y TREMMEL J DESMEDT J VANALSENOY C GEISE HJ VANDERVEKEN B
Citation: Y. Wang et al., AB-INITIO DETERMINATION OF THE FORCE-FIELD OF DICHLOROMETHANE, VERIFIED BY GAS-PHASE INFRARED FREQUENCIES AND INTENSITIES AND APPLIED TO A COMBINED ELECTRON-DIFFRACTION AND MICROWAVE INVESTIGATION OF GEOMETRY, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(33), 1997, pp. 5919-5925
AB-INITIO INVESTIGATION OF CONFORMATION-TRANSMISSION EFFECTS IN 4,4-DIMETHYLANDROSTAN-3-ONE
Authors: RAMEK M KELTERER AM NEWTON SQ VANALSENOY C SCHAFER L
Citation: M. Ramek et al., AB-INITIO INVESTIGATION OF CONFORMATION-TRANSMISSION EFFECTS IN 4,4-DIMETHYLANDROSTAN-3-ONE, Journal of molecular structure. Theochem, 389(3), 1997, pp. 241-250
SYNTHESIS, CHARACTERIZATION AND ELECTRONIC-PROPERTIES OF SOME HETERO-ARYLENE VINYLENE OLIGOMERS
Authors: VANDERLOOY JFA THYS GJH DIELTIENS PEM DESCHRIJVER D VANALSENOY C GEISE HJ
Citation: Jfa. Vanderlooy et al., SYNTHESIS, CHARACTERIZATION AND ELECTRONIC-PROPERTIES OF SOME HETERO-ARYLENE VINYLENE OLIGOMERS, Tetrahedron, 53(44), 1997, pp. 15069-15084
THE CHEMICAL-PROPERTIES OF 1-SUBSTITUTED 4-OXOPYRIMIDINIUM CATIONS
Authors: VEDERNIKOVA IV CLAEYS M PETEN C VANALSENOY C HAEMERS A RYABUKHIN YI
Citation: Iv. Vedernikova et al., THE CHEMICAL-PROPERTIES OF 1-SUBSTITUTED 4-OXOPYRIMIDINIUM CATIONS, Journal of heterocyclic chemistry, 34(1), 1997, pp. 161-170
OXY-1,4-BIS[2-(2,4-DIMETHOXYPHENYL)ETHENYL]BENZENE STUDIED BY QUANTUM-CHEMICAL CALCULATIONS AND SINGLE-CRYSTAL X-RAY-DIFFRACTION
Authors: WU G JACOBS S LENSTRA ATH VANALSENOY C GEISE HJ
Citation: G. Wu et al., OXY-1,4-BIS[2-(2,4-DIMETHOXYPHENYL)ETHENYL]BENZENE STUDIED BY QUANTUM-CHEMICAL CALCULATIONS AND SINGLE-CRYSTAL X-RAY-DIFFRACTION, Journal of computational chemistry, 17(16), 1996, pp. 1820-1835
PHENYLENE VINYLENE OLIGOMERS STUDIED BY THEORETICAL METHODS - JOINT ANALYSIS OF COMPUTATIONAL AND X-RAY RESULTS OF THE CONFIGURATIONAL ISOMERS OF 1,4-BIS[2-(3,4,5-TRIMETHOXYPHENYL)ETHENYL]BENZENE
Authors: WU G JACOBS S VERBRUGGEN MG LENSTRA ATH VANALSENOY C GEISE HJ VANMEERVELT L
Citation: G. Wu et al., PHENYLENE VINYLENE OLIGOMERS STUDIED BY THEORETICAL METHODS - JOINT ANALYSIS OF COMPUTATIONAL AND X-RAY RESULTS OF THE CONFIGURATIONAL ISOMERS OF 1,4-BIS[2-(3,4,5-TRIMETHOXYPHENYL)ETHENYL]BENZENE, Journal of computational chemistry, 17(10), 1996, pp. 1245-1257
FORMIC ACETIC-ANHYDRIDE IN THE GAS-PHASE, STUDIED BY ELECTRON-DIFFRACTION AND INFRARED-SPECTROSCOPY, SUPPLEMENTED WITH AB-INITIO CALCULATIONS OF GEOMETRIES AND FORCE-FIELDS
Authors: WU G SHLYKOV S VANALSENOY C GEISE HJ SLUYTS E VANDERVEKEN BJ
Citation: G. Wu et al., FORMIC ACETIC-ANHYDRIDE IN THE GAS-PHASE, STUDIED BY ELECTRON-DIFFRACTION AND INFRARED-SPECTROSCOPY, SUPPLEMENTED WITH AB-INITIO CALCULATIONS OF GEOMETRIES AND FORCE-FIELDS, Journal of physical chemistry, 100(28), 1996, pp. 11620-11629
AB-INITIO STUDY OF THE ENDOHEDRAL COMPLEXES OF C-60, SI-60, AND GE-60WITH MONOATOMIC IONS - INFLUENCE OF ELECTROSTATIC EFFECTS AND HARDNESS
Authors: DEPROFT F VANALSENOY C GEERLINGS P
Citation: F. Deproft et al., AB-INITIO STUDY OF THE ENDOHEDRAL COMPLEXES OF C-60, SI-60, AND GE-60WITH MONOATOMIC IONS - INFLUENCE OF ELECTROSTATIC EFFECTS AND HARDNESS, Journal of physical chemistry, 100(18), 1996, pp. 7440-7448
STRUCTURE AND VIBRATIONAL-SPECTRA OF THE AZABENZENES - A DENSITY-FUNCTIONAL STUDY INCLUDING EXACT EXCHANGE CONTRIBUTIONS
Authors: MARTIN JML VANALSENOY C
Citation: Jml. Martin et C. Vanalsenoy, STRUCTURE AND VIBRATIONAL-SPECTRA OF THE AZABENZENES - A DENSITY-FUNCTIONAL STUDY INCLUDING EXACT EXCHANGE CONTRIBUTIONS, Journal of physical chemistry, 100(17), 1996, pp. 6973-6983
MOLECULAR-ORBITAL CONSTRAINED GAS ELECTRON-DIFFRACTION STUDY OF N-ACETYL N'-METHYL ALANINE AMIDE
Authors: SCHAFER L BINDREES IS FREY RF VANALSENOY C EWBANK JD
Citation: L. Schafer et al., MOLECULAR-ORBITAL CONSTRAINED GAS ELECTRON-DIFFRACTION STUDY OF N-ACETYL N'-METHYL ALANINE AMIDE, Journal of molecular structure. Theochem, 338, 1995, pp. 71-82
AB-INITIO STUDY OF DRO-IMIDAZO[4,5,1-JK][1,4]-BENZODIAZEPIN-2(1H)-ONEAND -IMIDAZO[4,5,1-JK][1,4]-BENZODIAZEPIN-2(1H)-THIONE (TTBO) DERIVATIVES R79882 AND R82913
Authors: PEETERS A VANALSENOY C DILLEN J GEISE HJ
Citation: A. Peeters et al., AB-INITIO STUDY OF DRO-IMIDAZO[4,5,1-JK][1,4]-BENZODIAZEPIN-2(1H)-ONEAND -IMIDAZO[4,5,1-JK][1,4]-BENZODIAZEPIN-2(1H)-THIONE (TTBO) DERIVATIVES R79882 AND R82913, Journal of molecular structure. Theochem, 333(1-2), 1995, pp. 99-110
SOLIDS MODELED BY CRYSTAL-FIELD AB-INITIO METHODS .9. STEREOSELECTIVEORDER-DISORDER IN TRI-ORTHO-THYMOTIDE-3-BUTEN-2-OL (2 1) CLATHRATE/
Authors: VERHULST K LENSTRA ATH VANALSENOY C
Citation: K. Verhulst et al., SOLIDS MODELED BY CRYSTAL-FIELD AB-INITIO METHODS .9. STEREOSELECTIVEORDER-DISORDER IN TRI-ORTHO-THYMOTIDE-3-BUTEN-2-OL (2 1) CLATHRATE/, Acta crystallographica. Section B, Structural science, 51, 1995, pp. 1016-1020
JOINT ANALYSIS OF ETHYL FORMATE IN THE GAS-PHASE BY ELECTRON-DIFFRACTION AND MICROWAVE AND VIBRATIONAL SPECTROSCOPY SUPPLEMENTED BY AB-INITIO CALCULATIONS OF FORCE-FIELDS
Authors: PENG Z SHLYKOV S VANALSENOY C GEISE HJ VANDERVEKEN B
Citation: Z. Peng et al., JOINT ANALYSIS OF ETHYL FORMATE IN THE GAS-PHASE BY ELECTRON-DIFFRACTION AND MICROWAVE AND VIBRATIONAL SPECTROSCOPY SUPPLEMENTED BY AB-INITIO CALCULATIONS OF FORCE-FIELDS, Journal of physical chemistry, 99(25), 1995, pp. 10201-10212
FORMIC ANHYDRIDE IN THE GAS-PHASE, STUDIED BY ELECTRON-DIFFRACTION AND MICROWAVE AND INFRARED-SPECTROSCOPY, SUPPLEMENTED WITH AB-INITIO CALCULATIONS OF GEOMETRIES AND FORCE-FIELDS
Authors: WU G SHLYKOV S VANALSENOY C GEISE HJ SLUYTS E VANDERVEKEN BJ
Citation: G. Wu et al., FORMIC ANHYDRIDE IN THE GAS-PHASE, STUDIED BY ELECTRON-DIFFRACTION AND MICROWAVE AND INFRARED-SPECTROSCOPY, SUPPLEMENTED WITH AB-INITIO CALCULATIONS OF GEOMETRIES AND FORCE-FIELDS, Journal of physical chemistry, 99(21), 1995, pp. 8589-8598
CHLOROMETHYL PHENYL ETHER IN THE GAS-PHASE, STUDIED BY ELECTRON-DIFFRACTION, INFRARED-SPECTROSCOPY AND AB-INITIO CALCULATIONS
Authors: NAUMOV VA TUZOVA LL DESMEDT J VANALSENOY C GEISE HJ
Citation: Va. Naumov et al., CHLOROMETHYL PHENYL ETHER IN THE GAS-PHASE, STUDIED BY ELECTRON-DIFFRACTION, INFRARED-SPECTROSCOPY AND AB-INITIO CALCULATIONS, Journal of molecular structure, 344(1-2), 1995, pp. 117-126
SOLIDS MODELED BY AB-INITIO CRYSTAL-FIELD METHODS .10. STRUCTURE OF ALPHA-GLYCINE, BETA-GLYCINE, AND GAMMA-GLYCINE USING A 15-MOLECULE CLUSTER
Authors: PEETERS A VANALSENOY C LENSTRA ATH GEISE HJ
Citation: A. Peeters et al., SOLIDS MODELED BY AB-INITIO CRYSTAL-FIELD METHODS .10. STRUCTURE OF ALPHA-GLYCINE, BETA-GLYCINE, AND GAMMA-GLYCINE USING A 15-MOLECULE CLUSTER, The Journal of chemical physics, 103(15), 1995, pp. 6608-6616
AN INVESTIGATION INTO INTRAMOLECULAR HYDROGEN-BONDING - IMPACT OF BASIS-SET AND ELECTRON CORRELATION ON THE AB-INITIO CONFORMATIONAL-ANALYSIS OF 1,2-ETHANEDIOL AND 1,2,3-PROPANETRIOL
Authors: TEPPEN BJ CAO M FREY RF VANALSENOY C MILLER DM SCHAFER L
Citation: Bj. Teppen et al., AN INVESTIGATION INTO INTRAMOLECULAR HYDROGEN-BONDING - IMPACT OF BASIS-SET AND ELECTRON CORRELATION ON THE AB-INITIO CONFORMATIONAL-ANALYSIS OF 1,2-ETHANEDIOL AND 1,2,3-PROPANETRIOL, Journal of molecular structure. Theochem, 120(1-2), 1994, pp. 169-190
AB-INITIO STUDIES OF CRYSTAL-FIELD EFFECTS .8. STRUCTURE OF FORMAMIDEOXIME USING A 15-MOLECULE CLUSTER
Authors: PEETERS A VANALSENOY C LENSTRA ATH GEISE HJ
Citation: A. Peeters et al., AB-INITIO STUDIES OF CRYSTAL-FIELD EFFECTS .8. STRUCTURE OF FORMAMIDEOXIME USING A 15-MOLECULE CLUSTER, Journal of molecular structure. Theochem, 110(2), 1994, pp. 101-107
SOLIDS MODELED BY CRYSTAL-FIELD AB-INITIO METHODS .5. THE PHASE-TRANSITIONS IN BIPHENYL FROM A MOLECULAR POINT-OF-VIEW
Authors: LENSTRA ATH VANALSENOY C VERHULST K GEISE HJ
Citation: Ath. Lenstra et al., SOLIDS MODELED BY CRYSTAL-FIELD AB-INITIO METHODS .5. THE PHASE-TRANSITIONS IN BIPHENYL FROM A MOLECULAR POINT-OF-VIEW, Acta crystallographica. Section B, Structural science, 50, 1994, pp. 96-106
Risultati: 1-25 | 26-29