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Results: 1-25 | 26-33
Results: 1-25/33
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
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
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
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
POLYNOMIAL AND PADE REPRESENTATIONS FOR THE KINETIC COMPONENT T-C[RHO] OF THE CORRELATION-ENERGY DENSITY-FUNCTIONAL
Authors: LIU SB KARASIEV V LOPEZBOADA R DEPROFT F
Citation: Sb. Liu et al., POLYNOMIAL AND PADE REPRESENTATIONS FOR THE KINETIC COMPONENT T-C[RHO] OF THE CORRELATION-ENERGY DENSITY-FUNCTIONAL, International journal of quantum chemistry, 69(4), 1998, pp. 513-522
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
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
SIMPLIFIED MODELS FOR HARDNESS KERNEL AND CALCULATIONS OF GLOBAL HARDNESS
Authors: LIU SB DEPROFT F PARR RG
Citation: Sb. Liu et al., SIMPLIFIED MODELS FOR HARDNESS KERNEL AND CALCULATIONS OF GLOBAL HARDNESS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(37), 1997, pp. 6991-6997
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
CHEMICAL-POTENTIAL, HARDNESS, HARDNESS AND SOFTNESS KERNEL AND LOCAL HARDNESS IN THE ISOMORPHIC ENSEMBLE OF DENSITY-FUNCTIONAL THEORY
Authors: DEPROFT F LIU SB PARR RG
Citation: F. Deproft et al., CHEMICAL-POTENTIAL, HARDNESS, HARDNESS AND SOFTNESS KERNEL AND LOCAL HARDNESS IN THE ISOMORPHIC ENSEMBLE OF DENSITY-FUNCTIONAL THEORY, The Journal of chemical physics, 107(8), 1997, pp. 3000-3006
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
ELECTRON CORRELATION-EFFECTS ON FUKUI FUNCTIONS
Authors: LANGENAEKER W DEPROFT F GEERLINGS P
Citation: W. Langenaeker et al., ELECTRON CORRELATION-EFFECTS ON FUKUI FUNCTIONS, Journal of molecular structure. Theochem, 362(2), 1996, pp. 175-179
DEPENDENCE OF THE HARDNESS OF ATOMS IN MOLECULES ON THE LOCAL ENVIRONMENT - AN AB-INITIO STUDY
Authors: TOUFAR H NULENS K JANSSENS GOA MORTIER WJ SCHOONHEYDT RA DEPROFT F GEERLINGS P
Citation: H. Toufar et al., DEPENDENCE OF THE HARDNESS OF ATOMS IN MOLECULES ON THE LOCAL ENVIRONMENT - AN AB-INITIO STUDY, Journal of physical chemistry, 100(38), 1996, pp. 15383-15387
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
PROTON AFFINITY OF AMINO-ACIDS - THEIR INTERPRETATION WITH DENSITY-FUNCTIONAL THEORY-BASED DESCRIPTORS
Authors: BAETEN A DEPROFT F GEERLINGS P
Citation: A. Baeten et al., PROTON AFFINITY OF AMINO-ACIDS - THEIR INTERPRETATION WITH DENSITY-FUNCTIONAL THEORY-BASED DESCRIPTORS, International journal of quantum chemistry, 60(4), 1996, pp. 931-939
AB-INITIO AND DENSITY-FUNCTIONAL STUDY OF THE JAHN-TELLER DISTORTION IN THE SILANE RADICAL-CATION
Authors: DEPROFT F GEERLINGS P
Citation: F. Deproft et P. Geerlings, AB-INITIO AND DENSITY-FUNCTIONAL STUDY OF THE JAHN-TELLER DISTORTION IN THE SILANE RADICAL-CATION, Chemical physics letters, 262(6), 1996, pp. 782-788
CALCULATION OF MOLECULAR ELECTROSTATIC POTENTIALS AND FUKUI FUNCTIONSUSING DENSITY-FUNCTIONAL METHODS
Authors: DEPROFT F MARTIN JML GEERLINGS P
Citation: F. Deproft et al., CALCULATION OF MOLECULAR ELECTROSTATIC POTENTIALS AND FUKUI FUNCTIONSUSING DENSITY-FUNCTIONAL METHODS, Chemical physics letters, 256(4-5), 1996, pp. 400-408
ON THE PERFORMANCE OF DENSITY-FUNCTIONAL METHODS FOR DESCRIBING ATOMIC POPULATIONS, DIPOLE-MOMENTS AND INFRARED INTENSITIES
Authors: DEPROFT F MARTIN JML GEERLINGS P
Citation: F. Deproft et al., ON THE PERFORMANCE OF DENSITY-FUNCTIONAL METHODS FOR DESCRIBING ATOMIC POPULATIONS, DIPOLE-MOMENTS AND INFRARED INTENSITIES, Chemical physics letters, 250(3-4), 1996, pp. 393-401
A NONEMPIRICAL ELECTRONEGATIVITY EQUALIZATION SCHEME - THEORY AND APPLICATIONS USING ISOLATED ATOM PROPERTIES
Authors: DEPROFT F LANGENAEKER W GEERLINGS P
Citation: F. Deproft et al., A NONEMPIRICAL ELECTRONEGATIVITY EQUALIZATION SCHEME - THEORY AND APPLICATIONS USING ISOLATED ATOM PROPERTIES, Journal of molecular structure. Theochem, 339, 1995, pp. 45-55
ACIDITY OF ALKYL SUBSTITUTED ALCOHOLS - ARE ALKYL-GROUPS ELECTRON-DONATING OR ELECTRON-WITHDRAWING
Authors: DEPROFT F LANGENAEKER W GEERLINGS P
Citation: F. Deproft et al., ACIDITY OF ALKYL SUBSTITUTED ALCOHOLS - ARE ALKYL-GROUPS ELECTRON-DONATING OR ELECTRON-WITHDRAWING, Tetrahedron, 51(14), 1995, pp. 4021-4032
DEVELOPMENT OF LOCAL HARDNESS RELATED REACTIVITY INDEXES - THEIR APPLICATION IN A STUDY OF THE SE AT MONOSUBSTITUTED BENZENES WITHIN THE HSAB CONTEXT
Authors: LANGENAEKER W DEPROFT F GEERLINGS P
Citation: W. Langenaeker et al., DEVELOPMENT OF LOCAL HARDNESS RELATED REACTIVITY INDEXES - THEIR APPLICATION IN A STUDY OF THE SE AT MONOSUBSTITUTED BENZENES WITHIN THE HSAB CONTEXT, Journal of physical chemistry, 99(17), 1995, pp. 6424-6431
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