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THE ROLE OF ATE COMPLEXES IN HALOGEN(METALLOID)-METAL EXCHANGE-REACTIONS - A THEORETICAL-STUDY
Authors: BOCHE G SCHIMECZEK M CIOSLOWSKI J PISKORZ P
Citation: G. Boche et al., THE ROLE OF ATE COMPLEXES IN HALOGEN(METALLOID)-METAL EXCHANGE-REACTIONS - A THEORETICAL-STUDY, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, (9), 1998, pp. 1851-1860
THERMALLY-INDUCED CYCLODEHYDROGENATION OF BIARYLS - A SIMPLE RADICAL REACTION OR A SEQUENCE OF REARRANGEMENTS
Authors: CIOSLOWSKI J PISKORZ P MONCRIEFF D
Citation: J. Cioslowski et al., THERMALLY-INDUCED CYCLODEHYDROGENATION OF BIARYLS - A SIMPLE RADICAL REACTION OR A SEQUENCE OF REARRANGEMENTS, Journal of organic chemistry, 63(12), 1998, pp. 4051-4054
PROPERTIES OF ELECTRON-DENSITY AND OTHER ONE-ELECTRON OBSERVABLES DERIVED FROM GENERALIZED HILLER-SUCHER-FEINBERG IDENTITIES
Authors: CIOSLOWSKI J LOPEZBOADA R
Citation: J. Cioslowski et R. Lopezboada, PROPERTIES OF ELECTRON-DENSITY AND OTHER ONE-ELECTRON OBSERVABLES DERIVED FROM GENERALIZED HILLER-SUCHER-FEINBERG IDENTITIES, The Journal of chemical physics, 109(4), 1998, pp. 1230-1237
ELECTRON INTRACULE DENSITIES AND COULOMB HOLES FROM ENERGY-DERIVATIVE2-ELECTRON REDUCED DENSITY-MATRICES
Authors: CIOSLOWSKI J LIU GH
Citation: J. Cioslowski et Gh. Liu, ELECTRON INTRACULE DENSITIES AND COULOMB HOLES FROM ENERGY-DERIVATIVE2-ELECTRON REDUCED DENSITY-MATRICES, The Journal of chemical physics, 109(19), 1998, pp. 8225-8231
APPROXIMATE ONE-ELECTRON DENSITY-MATRIX FUNCTIONALS FOR THE ELECTRON-ELECTRON REPULSION ENERGY FROM THE HYPERVIRIAL THEOREM
Authors: CIOSLOWSKI J LOPEZBOADA R
Citation: J. Cioslowski et R. Lopezboada, APPROXIMATE ONE-ELECTRON DENSITY-MATRIX FUNCTIONALS FOR THE ELECTRON-ELECTRON REPULSION ENERGY FROM THE HYPERVIRIAL THEOREM, The Journal of chemical physics, 109(11), 1998, pp. 4156-4163
ATOMIC ORBITALS IN MOLECULES
Authors: CIOSLOWSKI J LIASHENKO A
Citation: J. Cioslowski et A. Liashenko, ATOMIC ORBITALS IN MOLECULES, The Journal of chemical physics, 108(11), 1998, pp. 4405-4412
ELECTRONIC-STRUCTURE STUDIES OF 1,2-DIDEHYDROGENATION OF ARENES AND REARRANGEMENT OF ARYNES TO ANNELATED CYCLOPENTADIENYLIDENECARBENE
Authors: CIOSLOWSKI J PISKORZ P MONCRIEFF D
Citation: J. Cioslowski et al., ELECTRONIC-STRUCTURE STUDIES OF 1,2-DIDEHYDROGENATION OF ARENES AND REARRANGEMENT OF ARYNES TO ANNELATED CYCLOPENTADIENYLIDENECARBENE, Journal of the American Chemical Society, 120(8), 1998, pp. 1695-1700
DIVERSITY OF BONDING IN METHYL ATE ANIONS OF THE FIRST-ROW AND 2ND-ROW ELEMENTS
Authors: CIOSLOWSKI J PISKORZ P SCHIMECZEK M BOCHE G
Citation: J. Cioslowski et al., DIVERSITY OF BONDING IN METHYL ATE ANIONS OF THE FIRST-ROW AND 2ND-ROW ELEMENTS, Journal of the American Chemical Society, 120(11), 1998, pp. 2612-2615
ENERGETICS OF THE HOMOLYTIC C-H AND C-CL BOND CLEAVAGES IN POLYCHLOROBENZENES - THE ROLE OF ELECTRONIC AND STERIC EFFECTS
Authors: CIOSLOWSKI J LIU GH MONCRIEFF D
Citation: J. Cioslowski et al., ENERGETICS OF THE HOMOLYTIC C-H AND C-CL BOND CLEAVAGES IN POLYCHLOROBENZENES - THE ROLE OF ELECTRONIC AND STERIC EFFECTS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(5), 1997, pp. 957-960
GEOMETRY-TUNABLE LEWIS ACIDITY OF AMIDINIUM CATIONS AND ITS RELEVANCETO REDOX REACTIONS OF THE THAUER METAL-FREE HYDROGENASE - A THEORETICAL-STUDY
Authors: CIOSLOWSKI J BOCHE G
Citation: J. Cioslowski et G. Boche, GEOMETRY-TUNABLE LEWIS ACIDITY OF AMIDINIUM CATIONS AND ITS RELEVANCETO REDOX REACTIONS OF THE THAUER METAL-FREE HYDROGENASE - A THEORETICAL-STUDY, Angewandte Chemie, International Edition in English, 36(1-2), 1997, pp. 107-109
CATASTROPHES, BIFURCATIONS AND HYSTERETIC LOOPS IN TORSIONAL POTENTIALS OF INTERNAL ROTATIONS IN MOLECULES
Authors: CIOSLOWSKI J SCOTT AP RADOM L
Citation: J. Cioslowski et al., CATASTROPHES, BIFURCATIONS AND HYSTERETIC LOOPS IN TORSIONAL POTENTIALS OF INTERNAL ROTATIONS IN MOLECULES, Molecular physics, 91(3), 1997, pp. 413-420
IONIZATION-POTENTIALS AND ELECTRON-AFFINITIES FROM THE EXTENDED KOOPMANS THEOREM APPLIED TO ENERGY-DERIVATIVE DENSITY-MATRICES - THE EKTMPNAND EKTQCISD METHODS
Authors: CIOSLOWSKI J PISKORZ P LIU GH
Citation: J. Cioslowski et al., IONIZATION-POTENTIALS AND ELECTRON-AFFINITIES FROM THE EXTENDED KOOPMANS THEOREM APPLIED TO ENERGY-DERIVATIVE DENSITY-MATRICES - THE EKTMPNAND EKTQCISD METHODS, The Journal of chemical physics, 107(17), 1997, pp. 6804-6811
ACCURATE ANALYTICAL REPRESENTATIONS OF THE CORE-ELECTRON DENSITIES OFTHE ELEMENTS 3 THROUGH 118
Authors: CIOSLOWSKI J PISKORZ P REZ P
Citation: J. Cioslowski et al., ACCURATE ANALYTICAL REPRESENTATIONS OF THE CORE-ELECTRON DENSITIES OFTHE ELEMENTS 3 THROUGH 118, The Journal of chemical physics, 106(9), 1997, pp. 3607-3612
TRANSANNULAR INTERACTIONS IN S-8(2-8(2+) - REALITY OR ARTIFACT() AND SE)
Authors: CIOSLOWSKI J GAO X
Citation: J. Cioslowski et X. Gao, TRANSANNULAR INTERACTIONS IN S-8(2-8(2+) - REALITY OR ARTIFACT() AND SE), International journal of quantum chemistry, 65(5), 1997, pp. 609-616
ELECTROSTATIC INTERACTION ENERGIES FROM A GENERALIZED GAUSSIAN QUADRATURE
Authors: CIOSLOWSKI J LIU GH
Citation: J. Cioslowski et Gh. Liu, ELECTROSTATIC INTERACTION ENERGIES FROM A GENERALIZED GAUSSIAN QUADRATURE, Chemical physics letters, 277(4), 1997, pp. 299-305
THERMOCHEMISTRY OF HOMOLYTIC C-C, C-H, AND C-CL BOND DISSOCIATIONS INPOLYCHLOROETHANES - BENCHMARK ELECTRONIC-STRUCTURE CALCULATIONS
Authors: CIOSLOWSKI J LIU GH MONCRIEFF D
Citation: J. Cioslowski et al., THERMOCHEMISTRY OF HOMOLYTIC C-C, C-H, AND C-CL BOND DISSOCIATIONS INPOLYCHLOROETHANES - BENCHMARK ELECTRONIC-STRUCTURE CALCULATIONS, Journal of the American Chemical Society, 119(47), 1997, pp. 11452-11457
EFFICIENT ALGORITHM FOR QUANTITATIVE ASSESSMENT OF SIMILARITIES AMONGATOMS IN MOLECULES
Authors: CIOSLOWSKI J STEFANOV BB CONSTANS P
Citation: J. Cioslowski et al., EFFICIENT ALGORITHM FOR QUANTITATIVE ASSESSMENT OF SIMILARITIES AMONGATOMS IN MOLECULES, Journal of computational chemistry, 17(11), 1996, pp. 1352-1358
THEORY OF RESPONSE PROPERTIES OF ATOMS IN MOLECULES
Authors: CIOSLOWSKI J
Citation: J. Cioslowski, THEORY OF RESPONSE PROPERTIES OF ATOMS IN MOLECULES, Molecular physics, 88(3), 1996, pp. 621-629
REGULARITIES IN ENERGIES AND GEOMETRIES OF BIARYLS - AN AB-INITIO ELECTRONIC-STRUCTURE STUDY
Authors: CIOSLOWSKI J PISKORZ P LIU GH MONCRIEFF D
Citation: J. Cioslowski et al., REGULARITIES IN ENERGIES AND GEOMETRIES OF BIARYLS - AN AB-INITIO ELECTRONIC-STRUCTURE STUDY, Journal of physical chemistry, 100(50), 1996, pp. 19333-19335
SYSTEMATIC ANALYSIS OF SUBSTITUENT EFFECTS .1. GEMINAL AND VICINAL INTERACTIONS IN FLUOROCHLOROETHANES
Authors: CIOSLOWSKI J VARNALI T
Citation: J. Cioslowski et T. Varnali, SYSTEMATIC ANALYSIS OF SUBSTITUENT EFFECTS .1. GEMINAL AND VICINAL INTERACTIONS IN FLUOROCHLOROETHANES, Journal of physical chemistry, 100(48), 1996, pp. 18725-18730
ELECTRONEGATIVITY EQUALIZATION IN POLYYNE CARBON CHAINS
Authors: CIOSLOWSKI J MARTINOV M
Citation: J. Cioslowski et M. Martinov, ELECTRONEGATIVITY EQUALIZATION IN POLYYNE CARBON CHAINS, Journal of physical chemistry, 100(15), 1996, pp. 6156-6160
NONCLASSICAL ARYL RADICALS - INTERMEDIATES OR TRANSITION-STATES FOR THE HYDROGEN SHIFT REACTIONS
Authors: CIOSLOWSKI J LIU GH MONCRIEFF D
Citation: J. Cioslowski et al., NONCLASSICAL ARYL RADICALS - INTERMEDIATES OR TRANSITION-STATES FOR THE HYDROGEN SHIFT REACTIONS, Journal of organic chemistry, 61(12), 1996, pp. 4111-4114
ANALYTICAL DERIVATIVES OF ATOMIC ZERO-FLUX SURFACES AND PROPERTIES OFATOMS IN MOLECULES WITH RESPECT TO EXTERNAL PERTURBATIONS
Authors: CIOSLOWSKI J STEFANOV BB
Citation: J. Cioslowski et Bb. Stefanov, ANALYTICAL DERIVATIVES OF ATOMIC ZERO-FLUX SURFACES AND PROPERTIES OFATOMS IN MOLECULES WITH RESPECT TO EXTERNAL PERTURBATIONS, The Journal of chemical physics, 105(19), 1996, pp. 8741-8747
TOPOLOGY OF ELECTRON-ELECTRON INTERACTIONS IN ATOMS AND MOLECULES .1.THE HARTREE-FOCK APPROXIMATION
Authors: CIOSLOWSKI J LIU GH
Citation: J. Cioslowski et Gh. Liu, TOPOLOGY OF ELECTRON-ELECTRON INTERACTIONS IN ATOMS AND MOLECULES .1.THE HARTREE-FOCK APPROXIMATION, The Journal of chemical physics, 105(18), 1996, pp. 8187-8194
FAST EVALUATION OF ELECTRON INTRACULE AND EXTRACULE DENSITIES ON LARGE GRIDS OF POINTS
Authors: CIOSLOWSKI J LIU GH
Citation: J. Cioslowski et Gh. Liu, FAST EVALUATION OF ELECTRON INTRACULE AND EXTRACULE DENSITIES ON LARGE GRIDS OF POINTS, The Journal of chemical physics, 105(10), 1996, pp. 4151-4158
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