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Results: 1-25 | 26-50 | 51-56
Results: 1-25/56
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
ELECTRONIC-SPECTRA OF PHENYLCYCLOPROPANE AND CUMENE CATION RADICALS -INTERPLAY OF EXPERIMENT AND THEORY
Authors: DINNOCENZO JP MERCHAN M ROOS BO SHAIK S ZUILHOF H
Citation: Jp. Dinnocenzo et al., ELECTRONIC-SPECTRA OF PHENYLCYCLOPROPANE AND CUMENE CATION RADICALS -INTERPLAY OF EXPERIMENT AND THEORY, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(45), 1998, pp. 8979-8987
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 INVESTIGATION OF 2-STATE-REACTIVITY PATHWAYS OF H-H ACTIVATION BY FEO- ADDITION-ELIMINATION, REBOUND, AND OXENE-INSERTION MECHANISMS( )
Authors: FILATOV M SHAIK S
Citation: M. Filatov et S. Shaik, THEORETICAL INVESTIGATION OF 2-STATE-REACTIVITY PATHWAYS OF H-H ACTIVATION BY FEO- ADDITION-ELIMINATION, REBOUND, AND OXENE-INSERTION MECHANISMS( ), The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(21), 1998, pp. 3835-3846
ELECTRONIC-STRUCTURE MAKES A DIFFERENCE - CYTOCHROME-P-450 MEDIATED HYDROXYLATIONS OF HYDROCARBONS AS A 2-STATE REACTIVITY PARADIGM
Authors: SHAIK S FILATOV M SCHRODER D SCHWARZ H
Citation: S. Shaik et al., ELECTRONIC-STRUCTURE MAKES A DIFFERENCE - CYTOCHROME-P-450 MEDIATED HYDROXYLATIONS OF HYDROCARBONS AS A 2-STATE REACTIVITY PARADIGM, Chemistry, 4(2), 1998, pp. 193-199
THE PERFECTLY RESONATING STATE - A CHEMICAL-MODEL FOR THE TRANSITION-STATE
Authors: SHURKI A SHAIK S
Citation: A. Shurki et S. Shaik, THE PERFECTLY RESONATING STATE - A CHEMICAL-MODEL FOR THE TRANSITION-STATE, Journal of molecular structure. Theochem, 424(1-2), 1998, pp. 37-45
VBDFT(S) - A HUCKEL-TYPE SEMIEMPIRICAL VALENCE-BOND METHOD SCALED TO DENSITY-FUNCTIONAL ENERGIES - APPLICATION TO LINEAR POLYENES
Authors: WEI W ZHONG SJ SHAIK S
Citation: W. Wei et al., VBDFT(S) - A HUCKEL-TYPE SEMIEMPIRICAL VALENCE-BOND METHOD SCALED TO DENSITY-FUNCTIONAL ENERGIES - APPLICATION TO LINEAR POLYENES, Chemical physics letters, 292(1-2), 1998, pp. 7-14
SPIN-RESTRICTED DENSITY-FUNCTIONAL APPROACH TO THE OPEN-SHELL PROBLEM
Authors: FILATOV M SHAIK S
Citation: M. Filatov et S. Shaik, SPIN-RESTRICTED DENSITY-FUNCTIONAL APPROACH TO THE OPEN-SHELL PROBLEM, Chemical physics letters, 288(5-6), 1998, pp. 689-697
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
MECHANISTIC CROSSOVER INDUCED BY STERIC HINDRANCE - A THEORETICAL-STUDY OF ELECTRON-TRANSFER AND SUBSTITUTION MECHANISMS OF CYANOFORMALDEHYDE ANION-RADICAL AND ALKYL-HALIDES
Authors: SASTRY GN SHAIK S
Citation: Gn. Sastry et S. Shaik, MECHANISTIC CROSSOVER INDUCED BY STERIC HINDRANCE - A THEORETICAL-STUDY OF ELECTRON-TRANSFER AND SUBSTITUTION MECHANISMS OF CYANOFORMALDEHYDE ANION-RADICAL AND ALKYL-HALIDES, Journal of the American Chemical Society, 120(9), 1998, pp. 2131-2145
THE DISTORTIVE TENDENCY OF BENZENE PI-ELECTRONS - HOW IS IT RELATED TO STRUCTURAL OBSERVABLES
Authors: SHURKI A SHAIK S
Citation: A. Shurki et S. Shaik, THE DISTORTIVE TENDENCY OF BENZENE PI-ELECTRONS - HOW IS IT RELATED TO STRUCTURAL OBSERVABLES, Angewandte Chemie, International Edition in English, 36(20), 1997, pp. 2205-2208
RADICAL CATIONS OF NONALTERNANT SYSTEMS AS PROBES OF THE SHAIK-PROSS VB CONFIGURATION MIXING MODEL
Authors: EBERSON L GONZALEZLUQUE R MERCHAN M RADNER F ROOS BO SHAIK S
Citation: L. Eberson et al., RADICAL CATIONS OF NONALTERNANT SYSTEMS AS PROBES OF THE SHAIK-PROSS VB CONFIGURATION MIXING MODEL, Perkin transactions. 2, (3), 1997, pp. 463-472
APPLICATION OF AN ORTHOTROPIC MACRO-STRIP PLATE ELEMENT WITH STIFFNESS DISCONTINUITIES
Authors: DAVALOS JF SHAIK S
Citation: Jf. Davalos et S. Shaik, APPLICATION OF AN ORTHOTROPIC MACRO-STRIP PLATE ELEMENT WITH STIFFNESS DISCONTINUITIES, Finite elements in analysis and design, 26(3), 1997, pp. 193-212
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
INTERCHAIN PHOTOLUMINESCENCE IN POLY(PHENYLENE VINYLENE) DERIVATIVES
Authors: CONWELL EM PERLSTEIN J SHAIK S
Citation: Em. Conwell et al., INTERCHAIN PHOTOLUMINESCENCE IN POLY(PHENYLENE VINYLENE) DERIVATIVES, Physical review. B, Condensed matter, 54(4), 1996, pp. 2308-2310
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
COMPARATIVE-STUDY OF ETHANE AND PROPANE CATION RADICALS BY B3LYP DENSITY-FUNCTIONAL AND HIGH-LEVEL AB-INITIO METHODS
Authors: HAN ZH DINNOCENZO JP REDDY AC SHAIK S
Citation: Zh. Han et al., COMPARATIVE-STUDY OF ETHANE AND PROPANE CATION RADICALS BY B3LYP DENSITY-FUNCTIONAL AND HIGH-LEVEL AB-INITIO METHODS, Journal of physical chemistry, 100(39), 1996, pp. 15774-15784
STRUCTURED ELECTRON-TRANSFER TRANSITION-STATE - VALENCE-BOND CONFIGURATION MIXING ANALYSIS AND AB-INITIO CALCULATIONS OF THE REACTIONS OF FORMALDEHYDE RADICAL-ANION WITH METHYL-CHLORIDE
Authors: SASTRY GN SHAIK S
Citation: Gn. Sastry et S. Shaik, STRUCTURED ELECTRON-TRANSFER TRANSITION-STATE - VALENCE-BOND CONFIGURATION MIXING ANALYSIS AND AB-INITIO CALCULATIONS OF THE REACTIONS OF FORMALDEHYDE RADICAL-ANION WITH METHYL-CHLORIDE, Journal of physical chemistry, 100(30), 1996, pp. 12241-12252
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
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