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Results: 1-22 |
Results: 22
AB-INITIO CALCULATIONS ON IRON-PORPHYRIN MODEL SYSTEMS FOR INTERMEDIATES IN THE OXIDATIVE CYCLE OF CYTOCHROME P450S
Authors: DEGROOT MJ HAVENITH RWA VINKERS HM ZWAANS R VERMEULEN NPE VANLENTHE JH
Citation: Mj. Degroot et al., AB-INITIO CALCULATIONS ON IRON-PORPHYRIN MODEL SYSTEMS FOR INTERMEDIATES IN THE OXIDATIVE CYCLE OF CYTOCHROME P450S, Journal of computer-aided molecular design, 12(2), 1998, pp. 183-193
THE SIZE CONSISTENCY OF MULTIREFERENCE MOLLER-PLESSET PERTURBATION-THEORY
Authors: VANDAM HJJ VANLENTHE JH PULAY P
Citation: Hjj. Vandam et al., THE SIZE CONSISTENCY OF MULTIREFERENCE MOLLER-PLESSET PERTURBATION-THEORY, Molecular physics, 93(3), 1998, pp. 431-439
ON THE RAPID EVALUATION OF COFACTORS IN THE CALCULATION OF NONORTHOGONAL MATRIX-ELEMENTS
Authors: DIJKSTRA F VANLENTHE JH
Citation: F. Dijkstra et Jh. Vanlenthe, ON THE RAPID EVALUATION OF COFACTORS IN THE CALCULATION OF NONORTHOGONAL MATRIX-ELEMENTS, International journal of quantum chemistry, 67(2), 1998, pp. 77-83
THE EFFECT OF SYN-ANTI ISOMERISM ON THE LOWEST VALENCE TRANSITIONS OF1,1'-BICYCLOHEXYLIDENE - AN AB-INITIO MRDCI INVESTIGATION
Authors: HAVENITH RWA JENNESKENS LW VANLENTHE JH
Citation: Rwa. Havenith et al., THE EFFECT OF SYN-ANTI ISOMERISM ON THE LOWEST VALENCE TRANSITIONS OF1,1'-BICYCLOHEXYLIDENE - AN AB-INITIO MRDCI INVESTIGATION, Chemical physics letters, 282(1), 1998, pp. 39-48
CHEMICAL AND QUANTUM-MECHANICAL STUDIES OF THE FREE-RADICAL C-C BOND FORMATION IN THE LIPOXYGENASE-CATALYZED DIMERIZATION OF OCTADECA-9,12-DIYNOIC ACID
Authors: NIEUWENHUIZEN WF VANLENTHE JH BLOMSMA EJ VANDERKERKVANHOOF AC VELDINK GA VLIEGENTHART JFG
Citation: Wf. Nieuwenhuizen et al., CHEMICAL AND QUANTUM-MECHANICAL STUDIES OF THE FREE-RADICAL C-C BOND FORMATION IN THE LIPOXYGENASE-CATALYZED DIMERIZATION OF OCTADECA-9,12-DIYNOIC ACID, Free radical biology & medicine, 22(6), 1997, pp. 1101-1108
THE LOWEST VALENCE TRANSITIONS OF 1,1'-BICYCLOHEXYLIDENE AND 1,1'4',1'-TERCYCLOHEXYLIDENE - AN AB-INITIO MRDCI STUDY
Authors: HAVENITH RWA VANLENTHE JH JENNESKENS LW HOOGESTEGER FJ
Citation: Rwa. Havenith et al., THE LOWEST VALENCE TRANSITIONS OF 1,1'-BICYCLOHEXYLIDENE AND 1,1'4',1'-TERCYCLOHEXYLIDENE - AN AB-INITIO MRDCI STUDY, Chemical physics, 225(1-3), 1997, pp. 139-152
CONVERGENCE BEHAVIOR OF MULTIREFERENCE PERTURBATION-THEORY - AN INDICATOR
Authors: VANDAM HJJ VANLENTHE JH
Citation: Hjj. Vandam et Jh. Vanlenthe, CONVERGENCE BEHAVIOR OF MULTIREFERENCE PERTURBATION-THEORY - AN INDICATOR, Molecular physics, 90(6), 1997, pp. 1007-1012
REMOVAL OF DEPENDENCIES FROM NEARLY COMPLETE BASIS-SETS - CALCULATIONS ON THE HELIUM DIMER
Authors: VANMOURIK T VOS RJ VANLENTHE JH VANDUIJNEVELDT FB
Citation: T. Vanmourik et al., REMOVAL OF DEPENDENCIES FROM NEARLY COMPLETE BASIS-SETS - CALCULATIONS ON THE HELIUM DIMER, International journal of quantum chemistry, 63(4), 1997, pp. 805-815
LIPOXYGENASE IS IRREVERSIBLY INACTIVATED BY THE HYDROPEROXIDES FORMEDFROM THE ENYNOIC ANALOGS OF LINOLEIC-ACID
Authors: NIEUWENHUIZEN WF VANDERKERKVANHOOF A VANLENTHE JH VANSCHAIK RC VERSLUIS K VELDINK GA VLIEGENTHART JFG
Citation: Wf. Nieuwenhuizen et al., LIPOXYGENASE IS IRREVERSIBLY INACTIVATED BY THE HYDROPEROXIDES FORMEDFROM THE ENYNOIC ANALOGS OF LINOLEIC-ACID, Biochemistry, 36(15), 1997, pp. 4480-4488
THE AGONISTIC BINDING-SITE AT THE HISTAMINE H-2-RECEPTOR .1. THEORETICAL INVESTIGATIONS OF HISTAMINE BINDING TO AN OLIGOPEPTIDE MIMICKING APART OF THE 5TH TRANSMEMBRANE ALPHA-HELIX
Authors: NEDERKOORN PHJ VANLENTHE JH VANDERGOOT H DENKELDER GMDO TIMMERMAN H
Citation: Phj. Nederkoorn et al., THE AGONISTIC BINDING-SITE AT THE HISTAMINE H-2-RECEPTOR .1. THEORETICAL INVESTIGATIONS OF HISTAMINE BINDING TO AN OLIGOPEPTIDE MIMICKING APART OF THE 5TH TRANSMEMBRANE ALPHA-HELIX, Journal of computer-aided molecular design, 10(5), 1996, pp. 461-478
AN IMPROVEMENT OF DAVIDSONS ITERATION METHOD - APPLICATIONS TO MRCI AND MRCEPA CALCULATIONS
Authors: VANDAM HJJ VANLENTHE JH SLEIJPEN GLG VANDERVORST HA
Citation: Hjj. Vandam et al., AN IMPROVEMENT OF DAVIDSONS ITERATION METHOD - APPLICATIONS TO MRCI AND MRCEPA CALCULATIONS, Journal of computational chemistry, 17(3), 1996, pp. 267-272
AB-INITIO CALCULATIONS ON FIRST-ROW TRANSITION-METAL PORPHYRINS .2. GROUND-STATE SPIN MULTIPLICITIES, CALCULATED IONIZATION-POTENTIALS AND ELECTRON-AFFINITIES AND THEIR RELATION TO CATALYTIC ACTIVITY
Authors: ZWAANS R VANLENTHE JH DENBOER DHW
Citation: R. Zwaans et al., AB-INITIO CALCULATIONS ON FIRST-ROW TRANSITION-METAL PORPHYRINS .2. GROUND-STATE SPIN MULTIPLICITIES, CALCULATED IONIZATION-POTENTIALS AND ELECTRON-AFFINITIES AND THEIR RELATION TO CATALYTIC ACTIVITY, Journal of molecular structure. Theochem, 367, 1996, pp. 15-24
A VALENCE-BOND STUDY OF THE OXYGEN MOLECULE
Authors: BYRMAN CP VANLENTHE JH
Citation: Cp. Byrman et Jh. Vanlenthe, A VALENCE-BOND STUDY OF THE OXYGEN MOLECULE, International journal of quantum chemistry, 58(4), 1996, pp. 351-360
ASSIGNMENT OF THE 2 LOWEST VALENCE TRANSITIONS OF 1,1'-BICYCLOHEXYLIDENE - AN AB-INITIO MRD-CI INVESTIGATION
Authors: HOOGESTEGER FJ VANLENTHE JH JENNESKENS LW
Citation: Fj. Hoogesteger et al., ASSIGNMENT OF THE 2 LOWEST VALENCE TRANSITIONS OF 1,1'-BICYCLOHEXYLIDENE - AN AB-INITIO MRD-CI INVESTIGATION, Chemical physics letters, 259(1-2), 1996, pp. 178-184
METABOLITE PREDICTIONS FOR PARASUBSTITUTED ANISOLES BASED ON AB-INITIO COMPLETE ACTIVE SPACE SELF-CONSISTENT-FIELD CALCULATIONS
Authors: DEGROOT MJ DENKELDER GMDO COMMANDEUR JNM VANLENTHE JH VERMEULEN NPE
Citation: Mj. Degroot et al., METABOLITE PREDICTIONS FOR PARASUBSTITUTED ANISOLES BASED ON AB-INITIO COMPLETE ACTIVE SPACE SELF-CONSISTENT-FIELD CALCULATIONS, Chemical research in toxicology, 8(3), 1995, pp. 437-443
AB-INITIO CALCULATIONS ON FIRST-ROW TRANSITION-METAL PORPHYRINS .1. GEOMETRICAL DETAILS, CHARGE-DISTRIBUTIONS AND THE EFFECTS OF ADDITIONALCHARGE
Authors: ZWAANS R VANLENTHE JH DENBOER DHW
Citation: R. Zwaans et al., AB-INITIO CALCULATIONS ON FIRST-ROW TRANSITION-METAL PORPHYRINS .1. GEOMETRICAL DETAILS, CHARGE-DISTRIBUTIONS AND THE EFFECTS OF ADDITIONALCHARGE, Journal of molecular structure. Theochem, 339, 1995, pp. 153-160
BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON THE HELIUM DIMER
Authors: VANMOURIK T VANLENTHE JH
Citation: T. Vanmourik et Jh. Vanlenthe, BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON THE HELIUM DIMER, The Journal of chemical physics, 102(19), 1995, pp. 7479-7483
THE ZORA FORMALISM APPLIED TO THE DIRAC-FOCK EQUATION
Authors: FAAS S SNIJDERS JG VANLENTHE JH VANLENTHE E BAERENDS EJ
Citation: S. Faas et al., THE ZORA FORMALISM APPLIED TO THE DIRAC-FOCK EQUATION, Chemical physics letters, 246(6), 1995, pp. 632-640
COMPACT VALENCE-BOND FUNCTIONS WITH BREATHING ORBITALS - APPLICATION TO THE BOND-DISSOCIATION ENERGIES OF F2 AND FH
Authors: HIBERTY PC HUMBEL S BYRMAN CP VANLENTHE JH
Citation: Pc. Hiberty et al., COMPACT VALENCE-BOND FUNCTIONS WITH BREATHING ORBITALS - APPLICATION TO THE BOND-DISSOCIATION ENERGIES OF F2 AND FH, The Journal of chemical physics, 101(7), 1994, pp. 5969-5976
STATE-OF-THE-ART IN COUNTERPOISE THEORY
Authors: VANDUIJNEVELDT FB VANDUIJNEVELDTVANDERIJDT JGCM VANLENTHE JH
Citation: Fb. Vanduijneveldt et al., STATE-OF-THE-ART IN COUNTERPOISE THEORY, Chemical reviews, 94(7), 1994, pp. 1873-1885
NUCLEOPHILIC RING-OPENING OF EPOXIDES BY ORGANOLITHIUM COMPOUNDS - AB-INITIO MECHANISMS
Authors: HARDER S VANLENTHE JH HOMMES NJRV SCHLEYER PV
Citation: S. Harder et al., NUCLEOPHILIC RING-OPENING OF EPOXIDES BY ORGANOLITHIUM COMPOUNDS - AB-INITIO MECHANISMS, Journal of the American Chemical Society, 116(6), 1994, pp. 2508-2514
SPIN-PROJECTED EXTENDED HARTREE-FOCK USING A VALENCE-BOND APPROACH
Authors: BYRMAN CP VANLENTHE JH VERBEEK J
Citation: Cp. Byrman et al., SPIN-PROJECTED EXTENDED HARTREE-FOCK USING A VALENCE-BOND APPROACH, Theoretica Chimica Acta, 86(1-2), 1993, pp. 129-136
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