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Results: 1-25 | 26-50 | 51-55
Results: 1-25/55
SITE OF PROTONATION IN ANILINE AND SUBSTITUTED ANILINES IN THE GAS-PHASE - A STUDY VIA THE LOCAL HARD AND SOFT ACIDS AND BASES CONCEPT
Authors: ROY RK DEPROFT F GEERLINGS P
Citation: Rk. Roy et al., SITE OF PROTONATION IN ANILINE AND SUBSTITUTED ANILINES IN THE GAS-PHASE - A STUDY VIA THE LOCAL HARD AND SOFT ACIDS AND BASES CONCEPT, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(35), 1998, pp. 7035-7040
1,3-DIPOLAR CYCLOADDITION REACTIONS - A DFT AND HSAB PRINCIPLE THEORETICAL-MODEL
Authors: MENDEZ F TAMARIZ J GEERLINGS P
Citation: F. Mendez et al., 1,3-DIPOLAR CYCLOADDITION REACTIONS - A DFT AND HSAB PRINCIPLE THEORETICAL-MODEL, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(31), 1998, pp. 6292-6296
AB-INITIO AND DENSITY-FUNCTIONAL THEORY STUDY OF THE GEOMETRY AND REACTIVITY OF BENZYNE, 3-FLUOROBENZYNE, 4-FLUOROBENZYNE, AND 4,5-DIDEHYDROPYRIMIDINE
Authors: LANGENAEKER W DEPROFT F GEERLINGS P
Citation: W. Langenaeker et al., AB-INITIO AND DENSITY-FUNCTIONAL THEORY STUDY OF THE GEOMETRY AND REACTIVITY OF BENZYNE, 3-FLUOROBENZYNE, 4-FLUOROBENZYNE, AND 4,5-DIDEHYDROPYRIMIDINE, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(29), 1998, pp. 5944-5950
THEORETICAL-STUDY OF THE SOLVENT EFFECT ON FUNCTIONAL-GROUP PROPERTIES AND ON THE CHARGE-DISTRIBUTION AND ACIDITY OF ALKYL-SUBSTITUTED ALCOHOLS
Authors: SAFI B CHOHO K DEPROFT F GEERLINGS P
Citation: B. Safi et al., THEORETICAL-STUDY OF THE SOLVENT EFFECT ON FUNCTIONAL-GROUP PROPERTIES AND ON THE CHARGE-DISTRIBUTION AND ACIDITY OF ALKYL-SUBSTITUTED ALCOHOLS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(27), 1998, pp. 5253-5259
LOCAL SOFTNESS AND HARDNESS BASED REACTIVITY DESCRIPTORS FOR PREDICTING INTRA-MOLECULAR AND INTERMOLECULAR REACTIVITY SEQUENCES - CARBONYL-COMPOUNDS
Authors: ROY RK KRISHNAMURTI S GEERLINGS P PAL S
Citation: Rk. Roy et al., LOCAL SOFTNESS AND HARDNESS BASED REACTIVITY DESCRIPTORS FOR PREDICTING INTRA-MOLECULAR AND INTERMOLECULAR REACTIVITY SEQUENCES - CARBONYL-COMPOUNDS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(21), 1998, pp. 3746-3755
CHARGE DELOCALIZATION IN HYDROFULLERENES AND SUBSTITUTED HYDROFULLERENES - EFFECT OF DEPROTONATION
Authors: VANLIER G SAFI B GEERLINGS P
Citation: G. Vanlier et al., CHARGE DELOCALIZATION IN HYDROFULLERENES AND SUBSTITUTED HYDROFULLERENES - EFFECT OF DEPROTONATION, Perkin transactions. 2, (2), 1998, pp. 349-354
SOLUTION-STATE AND SOLID-STATE COORDINATION BEHAVIOR OF OMEGA-TRICHLOROSTANNYL ALCOHOLS, HO(CH2)(N)SNCL3 (N=3-5) - X-RAY-DIFFRACTION, MULTINUCLEAR NMR, AND AM1 QUANTUM-CHEMICAL STUDIES
Authors: BIESEMANS M WILLEM R DAMOUN S GEERLINGS P TIEKINK ERT JAUMIER P LAHCINI M JOUSSEAUME B
Citation: M. Biesemans et al., SOLUTION-STATE AND SOLID-STATE COORDINATION BEHAVIOR OF OMEGA-TRICHLOROSTANNYL ALCOHOLS, HO(CH2)(N)SNCL3 (N=3-5) - X-RAY-DIFFRACTION, MULTINUCLEAR NMR, AND AM1 QUANTUM-CHEMICAL STUDIES, Organometallics, 17(1), 1998, pp. 90-97
IN-VITRO MUTAGENICITY AND GENOTOXICITY STUDY OF A NUMBER OF SHORT-CHAIN CHLORINATED HYDROCARBONS USING THE MICRONUCLEUS TEST AND THE ALKALINE SINGLE-CELL GEL-ELECTROPHORESIS TECHNIQUE (COMET ASSAY) IN HUMAN-LYMPHOCYTES - A STRUCTURE-ACTIVITY RELATIONSHIP (QSAR) ANALYSIS OF THE GENOTOXIC AND CYTOTOXIC POTENTIAL
Authors: TAFAZOLI M BAETEN A GEERLINGS P KIRSCHVOLDERS M
Citation: M. Tafazoli et al., IN-VITRO MUTAGENICITY AND GENOTOXICITY STUDY OF A NUMBER OF SHORT-CHAIN CHLORINATED HYDROCARBONS USING THE MICRONUCLEUS TEST AND THE ALKALINE SINGLE-CELL GEL-ELECTROPHORESIS TECHNIQUE (COMET ASSAY) IN HUMAN-LYMPHOCYTES - A STRUCTURE-ACTIVITY RELATIONSHIP (QSAR) ANALYSIS OF THE GENOTOXIC AND CYTOTOXIC POTENTIAL, Mutagenesis, 13(2), 1998, pp. 115-126
VARIATIONAL CALCULATION OF THE GLOBAL HARDNESS AND THE FUKUI FUNCTIONVIA AN APPROXIMATION OF THE HARDNESS KERNEL
Authors: DEPROFT F GEERLINGS P LIU S PARR RG
Citation: F. Deproft et al., VARIATIONAL CALCULATION OF THE GLOBAL HARDNESS AND THE FUKUI FUNCTIONVIA AN APPROXIMATION OF THE HARDNESS KERNEL, Polish Journal of Chemistry, 72(7), 1998, pp. 1737-1746
QUANTUM-CHEMICAL STUDY OF THE CATALYTIC TRIAD IN SUBTILISIN - THE INFLUENCE OF AMINO-ACID SUBSTITUTIONS ON ENZYMATIC-ACTIVITY
Authors: BAETEN A MAES D GEERLINGS P
Citation: A. Baeten et al., QUANTUM-CHEMICAL STUDY OF THE CATALYTIC TRIAD IN SUBTILISIN - THE INFLUENCE OF AMINO-ACID SUBSTITUTIONS ON ENZYMATIC-ACTIVITY, Journal of theoretical biology, 195(1), 1998, pp. 27-40
THE BASICITY OF P-SUBSTITUTED PHENOLATES AND THE ELIMINATION-SUBSTITUTION RATIO IN P-NITROPHENETHYL BROMIDE - A HSAB THEORETICAL-STUDY
Authors: MENDEZ F ROMERO MD DEPROFT F GEERLINGS P
Citation: F. Mendez et al., THE BASICITY OF P-SUBSTITUTED PHENOLATES AND THE ELIMINATION-SUBSTITUTION RATIO IN P-NITROPHENETHYL BROMIDE - A HSAB THEORETICAL-STUDY, Journal of organic chemistry, 63(17), 1998, pp. 5774-5778
CALCULATION OF THE NUCLEAR FUKUI FUNCTION AND NEW RELATIONS FOR NUCLEAR SOFTNESS AND HARDNESS KERNELS
Authors: DEPROFT F LIU SB GEERLINGS P
Citation: F. Deproft et al., CALCULATION OF THE NUCLEAR FUKUI FUNCTION AND NEW RELATIONS FOR NUCLEAR SOFTNESS AND HARDNESS KERNELS, The Journal of chemical physics, 108(18), 1998, pp. 7549-7554
THE USE OF DENSITY-FUNCTIONAL THEORY-BASED REACTIVITY DESCRIPTORS IN MOLECULAR SIMILARITY CALCULATIONS
Authors: BOON G DEPROFT F LANGENAEKER W GEERLINGS P
Citation: G. Boon et al., THE USE OF DENSITY-FUNCTIONAL THEORY-BASED REACTIVITY DESCRIPTORS IN MOLECULAR SIMILARITY CALCULATIONS, Chemical physics letters, 295(1-2), 1998, pp. 122-128
ACIDITY AND DELOCALIZATION OF C-70-SUBSTITUTED HYDROFULLERENES - AN AB-INITIO QUANTUM-CHEMICAL STUDY
Authors: VANLIER G GEERLINGS P
Citation: G. Vanlier et P. Geerlings, ACIDITY AND DELOCALIZATION OF C-70-SUBSTITUTED HYDROFULLERENES - AN AB-INITIO QUANTUM-CHEMICAL STUDY, Chemical physics letters, 289(5-6), 1998, pp. 591-601
CALCULATION OF ADSORPTION ENERGIES OF MOLECULES IN CAGES - A DENSITY-FUNCTIONAL APPROACH
Authors: LANGENAEKER W DEPROFT F TIELENS F GEERLINGS P
Citation: W. Langenaeker et al., CALCULATION OF ADSORPTION ENERGIES OF MOLECULES IN CAGES - A DENSITY-FUNCTIONAL APPROACH, Chemical physics letters, 288(5-6), 1998, pp. 628-634
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
LOCAL SOFTNESS AS A REGIOSELECTIVITY INDICATOR IN [4+2]CYCLOADDITION REACTIONS
Authors: DAMOUN S VANDEWOUDE G MENDEZ F GEERLINGS P
Citation: S. Damoun et al., LOCAL SOFTNESS AS A REGIOSELECTIVITY INDICATOR IN [4+2]CYCLOADDITION REACTIONS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(5), 1997, pp. 886-893
ACIDITY OF ZEOLITES AND SILANOLS - STUDY OF THE INFLUENCE OF SIZE ANDSOFTNESS OF THE GLOBAL SYSTEM ON THE ELECTRONEGATIVITY-SOFTNESS COMPETITION IN HALOGENATED MODEL SYSTEMS
Authors: DAMOUN S LANGENAEKER W GEERLINGS P
Citation: S. Damoun et al., ACIDITY OF ZEOLITES AND SILANOLS - STUDY OF THE INFLUENCE OF SIZE ANDSOFTNESS OF THE GLOBAL SYSTEM ON THE ELECTRONEGATIVITY-SOFTNESS COMPETITION IN HALOGENATED MODEL SYSTEMS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(37), 1997, pp. 6951-6954
CONTRIBUTION OF THE SHAPE FACTOR SIGMA(R) TO ATOMIC AND MOLECULAR ELECTRONEGATIVITIES
Authors: DEPROFT F GEERLINGS P
Citation: F. Deproft et P. Geerlings, CONTRIBUTION OF THE SHAPE FACTOR SIGMA(R) TO ATOMIC AND MOLECULAR ELECTRONEGATIVITIES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(29), 1997, pp. 5344-5346
AN AB-INITIO QUANTUM-CHEMICAL STUDY ON THE STRUCTURE, STABILITY AND POLYMERIZATION OF C-28 AND ITS DERIVATIVES
Authors: CHOHO K VANDEWOUDE G VANLIER G GEERLINGS P
Citation: K. Choho et al., AN AB-INITIO QUANTUM-CHEMICAL STUDY ON THE STRUCTURE, STABILITY AND POLYMERIZATION OF C-28 AND ITS DERIVATIVES, Journal of molecular structure. Theochem, 417(3), 1997, pp. 265-276
ACIDITY OF SUBSTITUTED HYDROFULLERENES - AN AB-INITIO QUANTUM-CHEMICAL STUDY
Authors: VANLIER G SAFI B GEERLINGS P
Citation: G. Vanlier et al., ACIDITY OF SUBSTITUTED HYDROFULLERENES - AN AB-INITIO QUANTUM-CHEMICAL STUDY, Journal of physics and chemistry of solids, 58(11), 1997, pp. 1719-1727
MOLECULAR-STRUCTURE AND GAS-CHROMATOGRAPHIC RETENTION BEHAVIOR OF THECOMPONENTS OF YLANG-YLANG OIL
Authors: OLIVERO J GRACIA T PAYARES P VIVAS R DIAZ D DAZA E GEERLINGS P
Citation: J. Olivero et al., MOLECULAR-STRUCTURE AND GAS-CHROMATOGRAPHIC RETENTION BEHAVIOR OF THECOMPONENTS OF YLANG-YLANG OIL, Journal of pharmaceutical sciences, 86(5), 1997, pp. 625-630
ON THE ASYNCHRONISM OF ISOCYANIDE ADDITION TO DIPOLAROPHILES - APPLICATION OF LOCAL SOFTNESS
Authors: CHANDRA AK GEERLINGS P NGUYEN MT
Citation: Ak. Chandra et al., ON THE ASYNCHRONISM OF ISOCYANIDE ADDITION TO DIPOLAROPHILES - APPLICATION OF LOCAL SOFTNESS, Journal of organic chemistry, 62(18), 1997, pp. 6417-6419
CALCULATION OF IONIZATION ENERGIES, ELECTRON-AFFINITIES, ELECTRONEGATIVITIES, AND HARDNESSES USING DENSITY-FUNCTIONAL METHODS
Authors: DEPROFT F GEERLINGS P
Citation: F. Deproft et P. Geerlings, CALCULATION OF IONIZATION ENERGIES, ELECTRON-AFFINITIES, ELECTRONEGATIVITIES, AND HARDNESSES USING DENSITY-FUNCTIONAL METHODS, The Journal of chemical physics, 106(8), 1997, pp. 3270-3279
COST-EFFECTIVE CALCULATION OF MOLECULAR CHARGE-DISTRIBUTIONS AND GAS-PHASE DEPROTONATION ENERGIES USING DENSITY-FUNCTIONAL METHODS
Authors: VANLIER G DEPROFT F GEERLINGS P
Citation: G. Vanlier et al., COST-EFFECTIVE CALCULATION OF MOLECULAR CHARGE-DISTRIBUTIONS AND GAS-PHASE DEPROTONATION ENERGIES USING DENSITY-FUNCTIONAL METHODS, Chemical physics letters, 274(4), 1997, pp. 396-404
Risultati: 1-25 | 26-50 | 51-55