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Results: 1-23 |
Results: 23
THE TWIN-EXCITED STATE AS A PROBE FOR THE TRANSITION-STATE IN CONCERTED UNIMOLECULAR REACTIONS - THE SEMIBULLVALENE REARRANGEMENT
Authors: ZILBERG S HAAS Y DANOVICH D SHAIK S
Citation: S. Zilberg et al., THE TWIN-EXCITED STATE AS A PROBE FOR THE TRANSITION-STATE IN CONCERTED UNIMOLECULAR REACTIONS - THE SEMIBULLVALENE REARRANGEMENT, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 37(10), 1998, pp. 1394-1397
SPIN-ORBIT-COUPLING PATTERNS INDUCED BY TWIST AND PYRAMIDALIZATION MODES IN C2H4 - A QUANTITATIVE STUDY AND A QUALITATIVE-ANALYSIS
Authors: DANOVICH D MARIAN CM NEUHEUSER T PEYERIMHOFF SD SHAIK S
Citation: D. Danovich et al., SPIN-ORBIT-COUPLING PATTERNS INDUCED BY TWIST AND PYRAMIDALIZATION MODES IN C2H4 - A QUANTITATIVE STUDY AND A QUALITATIVE-ANALYSIS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(29), 1998, pp. 5923-5936
THEORETICAL-STUDY OF THE RADIATIONLESS DECAY CHANNELS OF TRIPLET-STATE NORBORNENE
Authors: GRIMME S WOELLER M PEYERIMHOFF SD DANOVICH D SHAIK S
Citation: S. Grimme et al., THEORETICAL-STUDY OF THE RADIATIONLESS DECAY CHANNELS OF TRIPLET-STATE NORBORNENE, Chemical physics letters, 287(5-6), 1998, pp. 601-607
NDDO SEMIEMPIRICAL APPROXIMATIONS COUPLED WITH GREEN-FUNCTION TECHNIQUE - A RELIABLE APPROACH FOR CALCULATING IONIZATION-POTENTIALS
Authors: DANOVICH D
Citation: D. Danovich, NDDO SEMIEMPIRICAL APPROXIMATIONS COUPLED WITH GREEN-FUNCTION TECHNIQUE - A RELIABLE APPROACH FOR CALCULATING IONIZATION-POTENTIALS, Journal of molecular structure. Theochem, 401(3), 1997, pp. 235-252
A DIFFERENT STORY OF BENZENE
Authors: SHAIK S SHURKI A DANOVICH D HIBERTY PC
Citation: S. Shaik et al., A DIFFERENT STORY OF BENZENE, Journal of molecular structure. Theochem, 398, 1997, pp. 155-167
ELECTRON-TRANSFER REACTIVITY IN THE ACTIVATION OF ORGANIC FLUORIDES BY BARE METAL MONOCATIONS (VOL 273, PG 164, 1997)
Authors: HARVEY JN SCHRODER D KOCH W DANOVICH D SHAIK S SCHWARZ H
Citation: Jn. Harvey et al., ELECTRON-TRANSFER REACTIVITY IN THE ACTIVATION OF ORGANIC FLUORIDES BY BARE METAL MONOCATIONS (VOL 273, PG 164, 1997), Chemical physics letters, 278(4-6), 1997, pp. 391-397
ELECTRON-TRANSFER REACTIVITY IN THE ACTIVATION OF ORGANIC FLUORIDES BY BARE METAL MONOCATIONS
Authors: HARVEY JN SCHRODER D KOCH W DANOVICH D SHAIK S SCHWARZ H
Citation: Jn. Harvey et al., ELECTRON-TRANSFER REACTIVITY IN THE ACTIVATION OF ORGANIC FLUORIDES BY BARE METAL MONOCATIONS, Chemical physics letters, 273(3-4), 1997, pp. 164-170
SPIN-ORBIT-COUPLING IN THE OXIDATIVE ACTIVATION OF H-H BY FEO- SELECTION-RULES AND REACTIVITY EFFECTS( )
Authors: DANOVICH D SHAIK S
Citation: D. Danovich et S. Shaik, SPIN-ORBIT-COUPLING IN THE OXIDATIVE ACTIVATION OF H-H BY FEO- SELECTION-RULES AND REACTIVITY EFFECTS( ), Journal of the American Chemical Society, 119(7), 1997, pp. 1773-1786
DISSOCIATIVE ELECTRON-TRANSFER, SUBSTITUTION, AND BORDERLINE MECHANISMS IN REACTIONS OF KETYL RADICAL-ANIONS - DIFFERENCES AND DIFFICULTIESIN THEIR REACTION PATHS
Authors: SHAIK S DANOVICH D SASTRY GN AYALA PY SCHLEGEL HB
Citation: S. Shaik et al., DISSOCIATIVE ELECTRON-TRANSFER, SUBSTITUTION, AND BORDERLINE MECHANISMS IN REACTIONS OF KETYL RADICAL-ANIONS - DIFFERENCES AND DIFFICULTIESIN THEIR REACTION PATHS, Journal of the American Chemical Society, 119(39), 1997, pp. 9237-9245
TOWARDS THE DEFINITION OF THE MAXIMUM ALLOWABLE TIGHTNESS OF AN ELECTRON-TRANSFER TRANSITION-STATE IN THE REACTIONS OF RADICAL-ANIONS AND ALKYL-HALIDES
Authors: SASTRY GN DANOVICH D SHAIK S
Citation: Gn. Sastry et al., TOWARDS THE DEFINITION OF THE MAXIMUM ALLOWABLE TIGHTNESS OF AN ELECTRON-TRANSFER TRANSITION-STATE IN THE REACTIONS OF RADICAL-ANIONS AND ALKYL-HALIDES, Angewandte Chemie, International Edition in English, 35(10), 1996, pp. 1098-1100
IONIZATION ENERGIES OF LINEAR AND CYCLIC POLYSILANES - APPLICATION OFTHE GREENS-FUNCTION METHOD COUPLED WITH SEMIEMPIRICAL MOLECULAR-ORBITAL CALCULATIONS
Authors: APELOIG Y DANOVICH D
Citation: Y. Apeloig et D. Danovich, IONIZATION ENERGIES OF LINEAR AND CYCLIC POLYSILANES - APPLICATION OFTHE GREENS-FUNCTION METHOD COUPLED WITH SEMIEMPIRICAL MOLECULAR-ORBITAL CALCULATIONS, Organometallics, 15(1), 1996, pp. 350-360
COMPARISON OF C-CL AND SI-CL BONDS - A VALENCE-BOND STUDY (VOL 100, PG 5715, 1996)
Authors: LAUVERGNAT D HIBERTY PC DANOVICH D SHAIK S
Citation: D. Lauvergnat et al., COMPARISON OF C-CL AND SI-CL BONDS - A VALENCE-BOND STUDY (VOL 100, PG 5715, 1996), Journal of physical chemistry, 100(40), 1996, pp. 16444-16444
COMPARISON OF C-CL AND SI-CL BONDS - A VALENCE-BOND STUDY
Authors: LAUVERGNAT D HIBERTY PC DANOVICH D SHAIK S
Citation: D. Lauvergnat et al., COMPARISON OF C-CL AND SI-CL BONDS - A VALENCE-BOND STUDY, Journal of physical chemistry, 100(14), 1996, pp. 5715-5720
ORIGINS OF THE EXALTED B(2U) FREQUENCY IN THE FIRST EXCITED-STATE OF BENZENE
Authors: SHAIK S SHURKI A DANOVICH D HIBERTY PC
Citation: S. Shaik et al., ORIGINS OF THE EXALTED B(2U) FREQUENCY IN THE FIRST EXCITED-STATE OF BENZENE, Journal of the American Chemical Society, 118(3), 1996, pp. 666-671
ELECTRON-TRANSFER MECHANISTIC MANIFOLD AND VARIABLE TRANSITION-STATE CHARACTER - A THEORETICAL INVESTIGATION OF MODEL ELECTRON-TRANSFER PROCESSES BETWEEN NUCLEOPHILES AND ETHANE CATION-RADICAL
Authors: REDDY AC DANOVICH D IOFFE A SHAIK S
Citation: Ac. Reddy et al., ELECTRON-TRANSFER MECHANISTIC MANIFOLD AND VARIABLE TRANSITION-STATE CHARACTER - A THEORETICAL INVESTIGATION OF MODEL ELECTRON-TRANSFER PROCESSES BETWEEN NUCLEOPHILES AND ETHANE CATION-RADICAL, Perkin transactions. 2, (7), 1995, pp. 1525-1539
2-STATE REACTIVITY IN ORGANOMETALLIC GAS-PHASE ION CHEMISTRY
Authors: SHAIK S DANOVICH D FIEDLER A SCHRODER D SCHWARZ H
Citation: S. Shaik et al., 2-STATE REACTIVITY IN ORGANOMETALLIC GAS-PHASE ION CHEMISTRY, Helvetica Chimica Acta, 78(6), 1995, pp. 1393-1407
AB-INITIO CALCULATIONS FOR SMALL IODO CLUSTERS - GOOD PERFORMANCE OF RELATIVISTIC EFFECTIVE CORE POTENTIALS
Authors: DANOVICH D HRUSAK J SHAIK S
Citation: D. Danovich et al., AB-INITIO CALCULATIONS FOR SMALL IODO CLUSTERS - GOOD PERFORMANCE OF RELATIVISTIC EFFECTIVE CORE POTENTIALS, Chemical physics letters, 233(3), 1995, pp. 249-256
WHAT IS PHYSICALLY WRONG WITH THE DESCRIPTION OF ODD-ELECTRON BONDINGBY HARTREE-FOCK THEORY - A SIMPLE NONEMPIRICAL REMEDY
Authors: HIBERTY PC HUMBEL S DANOVICH D SHAIK S
Citation: Pc. Hiberty et al., WHAT IS PHYSICALLY WRONG WITH THE DESCRIPTION OF ODD-ELECTRON BONDINGBY HARTREE-FOCK THEORY - A SIMPLE NONEMPIRICAL REMEDY, Journal of the American Chemical Society, 117(35), 1995, pp. 9003-9011
WHY DOES BENZENE POSSESS A D-6H SYMMETRY - A QUASI-CLASSICAL STATE APPROACH FOR PROBING PI-BONDING AND DELOCALIZATION ENERGIES
Authors: HIBERTY PC DANOVICH D SHURKI A SHAIK S
Citation: Pc. Hiberty et al., WHY DOES BENZENE POSSESS A D-6H SYMMETRY - A QUASI-CLASSICAL STATE APPROACH FOR PROBING PI-BONDING AND DELOCALIZATION ENERGIES, Journal of the American Chemical Society, 117(29), 1995, pp. 7760-7768
REACTIVITY PARADIGMS - TRANSITION-STATE STRUCTURE, MECHANISMS OF BARRIER FORMATION, AND STEREOSPECIFICITY OF NUCLEOPHILIC SUBSTITUTIONS ON SIGMA-CATION RADICALS
Authors: SHAIK S REDDY AC IOFFE A DINNOCENZO JP DANOVICH D CHO JK
Citation: S. Shaik et al., REACTIVITY PARADIGMS - TRANSITION-STATE STRUCTURE, MECHANISMS OF BARRIER FORMATION, AND STEREOSPECIFICITY OF NUCLEOPHILIC SUBSTITUTIONS ON SIGMA-CATION RADICALS, Journal of the American Chemical Society, 117(11), 1995, pp. 3205-3222
THE ICN-INC SYSTEM - EXPERIMENT AND QUANTUM-CHEMICAL CALCULATIONS (VOL 225, PG 391, 1994)
Authors: SAMUNI U KAHANA S FRAENKEL R HAAS Y DANOVICH D SHAIK S
Citation: U. Samuni et al., THE ICN-INC SYSTEM - EXPERIMENT AND QUANTUM-CHEMICAL CALCULATIONS (VOL 225, PG 391, 1994), Chemical physics letters, 231(1), 1994, pp. 124-124
THE ICN-INC SYSTEM - EXPERIMENT AND QUANTUM-CHEMICAL CALCULATIONS
Authors: SAMUNI U KAHANA S FRAENKEL R HAAS Y DANOVICH D SHAIK S
Citation: U. Samuni et al., THE ICN-INC SYSTEM - EXPERIMENT AND QUANTUM-CHEMICAL CALCULATIONS, Chemical physics letters, 225(4-6), 1994, pp. 391-397
DOES HYDRIDE ION TRANSFER FROM SILANES TO CARBENIUM IONS PROCEED VIA A RATE-DETERMINING FORMATION OF A SILICENIUM ION OR VIA A RATE-DETERMINING ELECTRON-TRANSFER - AN AB-INITIO QUANTUM-MECHANICAL STUDY AND A CURVE-CROSSING ANALYSIS
Authors: APELOIG Y MERINAHARONI O DANOVICH D IOFFE A SHAIK S
Citation: Y. Apeloig et al., DOES HYDRIDE ION TRANSFER FROM SILANES TO CARBENIUM IONS PROCEED VIA A RATE-DETERMINING FORMATION OF A SILICENIUM ION OR VIA A RATE-DETERMINING ELECTRON-TRANSFER - AN AB-INITIO QUANTUM-MECHANICAL STUDY AND A CURVE-CROSSING ANALYSIS, Israel Journal of Chemistry, 33(4), 1993, pp. 387-402
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