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Results: 1-25 | 26-50 | 51-56
Results: 26-50/56
A KEKULE-CROSSING MODEL FOR THE ANOMALOUS BEHAVIOR OF THE B(2U) MODESOF AROMATIC-HYDROCARBONS IN THE LOWEST EXCITED B-1(2U) STATE
Authors: SHAIK S ZILBERG S HAAS Y
Citation: S. Shaik et al., A KEKULE-CROSSING MODEL FOR THE ANOMALOUS BEHAVIOR OF THE B(2U) MODESOF AROMATIC-HYDROCARBONS IN THE LOWEST EXCITED B-1(2U) STATE, Accounts of chemical research, 29(5), 1996, pp. 211-218
ELECTRON-TRANSFER AND POLAR REACTIONS OF CYCLIZABLE ANION-RADICALS - STRUCTURAL CONSEQUENCES OF ORBITAL SELECTION-RULES AND CHAIN-LENGTH CONSTRAINTS
Authors: SASTRY GN REDDY AC SHAIK S
Citation: Gn. Sastry et al., ELECTRON-TRANSFER AND POLAR REACTIONS OF CYCLIZABLE ANION-RADICALS - STRUCTURAL CONSEQUENCES OF ORBITAL SELECTION-RULES AND CHAIN-LENGTH CONSTRAINTS, Angewandte Chemie, International Edition in English, 34(13-14), 1995, pp. 1495-1497
ELECTRON-TRANSFER MECHANISMS - A MECHANISTIC CHANGEOVER INDUCED BY ANINTRAMOLECULAR SPACER IN A MODEL REACTION OF THE NH3 C2H4-CENTER-DOT+PAIR/
Authors: REDDY AC SASTRY GN SHAIK S
Citation: Ac. Reddy et al., ELECTRON-TRANSFER MECHANISMS - A MECHANISTIC CHANGEOVER INDUCED BY ANINTRAMOLECULAR SPACER IN A MODEL REACTION OF THE NH3 C2H4-CENTER-DOT+PAIR/, Perkin transactions. 2, (9), 1995, pp. 1717-1719
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
ELECTRONIC-SPECTRUM OF ANTHRACENE - AN AB-INITIO MOLECULAR-ORBITAL CALCULATION COMBINED WITH A VALENCE-BOND INTERPRETATION
Authors: ZILBERG S HAAS Y SHAIK S
Citation: S. Zilberg et al., ELECTRONIC-SPECTRUM OF ANTHRACENE - AN AB-INITIO MOLECULAR-ORBITAL CALCULATION COMBINED WITH A VALENCE-BOND INTERPRETATION, Journal of physical chemistry, 99(45), 1995, pp. 16558-16565
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
STEREOCHEMISTRY AND REGIOCHEMISTRY IN MODEL ELECTRON-TRANSFER AND SUBSTITUTION-REACTIONS OF A RADICAL-ANION WITH AN ALKYL HALIDE
Authors: SASTRY GN SHAIK S
Citation: Gn. Sastry et S. Shaik, STEREOCHEMISTRY AND REGIOCHEMISTRY IN MODEL ELECTRON-TRANSFER AND SUBSTITUTION-REACTIONS OF A RADICAL-ANION WITH AN ALKYL HALIDE, Journal of the American Chemical Society, 117(11), 1995, pp. 3290-3291
A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION
Authors: SHAIK S SCHLEYER PV",FRANCL,"WILLIAMS F HOUK KN",REYNOLDS,MITCHELL,"BORDEN WT SHAIK S MICHL J",QUAPP,TRUHLAR,"SCHLEGEL HB KARPLUS M MCDOUALL JJW TOMASI J",VANDUIJNEN,"BUTLER LJ",OLIVUCCI,SIMONS,BALLY,WALSH,"WILSON S
Citation: S. Shaik et al., A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION, Journal of the Chemical Society. Faraday transactions, 90(12), 1994, pp. 1605-1616
TRANSITION-STATES, AVOIDED CROSSING STATES AND VALENCE-BOND MIXING - FUNDAMENTAL REACTIVITY PARADIGMS
Authors: SHAIK S REDDY AC
Citation: S. Shaik et Ac. Reddy, TRANSITION-STATES, AVOIDED CROSSING STATES AND VALENCE-BOND MIXING - FUNDAMENTAL REACTIVITY PARADIGMS, Journal of the Chemical Society. Faraday transactions, 90(12), 1994, pp. 1631-1642
A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION
Authors: SHAIK S BERNARDI F CLARK T NGUYEN MT",OLIVUCCI,"TRUHLAR DG BORDEN WT BUTLER LJ SCHLEYER PV KARADAKOV PB HOUK KN GERRATT J ROBB MA STONE AJ WILLIAMS F KARPLUS M",BALLY,WILSON,"MICHL J",WALSH,"TOMASI J BERTRAN J
Citation: S. Shaik et al., A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION, Journal of the Chemical Society. Faraday transactions, 90(12), 1994, pp. 1669-1680
A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION
Authors: BORDEN WT WILLIAMS F",BALLY,"MICHL J NGUYEN MT SHAIK S SCHLEYER PV JORGENSEN WL",SAUNDERS,"MOLINER V LIU YP TRUHLAR DG",PANETH,RODRIGUEZ,CHILD,FRANCL,ASSFELD
Citation: Wt. Borden et al., A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION, Journal of the Chemical Society. Faraday transactions, 90(12), 1994, pp. 1733-1744
A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION
Authors: KARADAKOV PB TOMASI J WILLIAMS F",MAERKER,"BERTRAN J NGUYEN MT SHAIK S KARPLUS M GERRATT J SCHLEYER PV TRUHLAR DG",MITCHELL,"BORDEN WT",WALSH,CLARK,BALLY,"BUTLER LJ HOUK KN
Citation: Pb. Karadakov et al., A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION, Journal of the Chemical Society. Faraday transactions, 90(12), 1994, pp. 1799-1810
A PRIMER FOR VALENCE-BOND MIXING AND AVOIDED CROSSING - GENERAL PARADIGMS IN CHEMICAL-REACTIVITY
Authors: SHAIK S
Citation: S. Shaik, A PRIMER FOR VALENCE-BOND MIXING AND AVOIDED CROSSING - GENERAL PARADIGMS IN CHEMICAL-REACTIVITY, Journal of molecular liquids, 61(1-3), 1994, pp. 49-79
ON THE REGIOSELECTIVITY IN TRANSFORMATION OF BENZO[A]PYRENE 4,5-OXIDEAND 3-METHYLCHOLANTHRENE 11,12-OXIDE TO THE CORRESPONDING BETA-AMINO-ALCOHOL DERIVATIVES
Authors: BLUM J SETTYFICHMAN M EFRON L SHAIK S HARVEY RG
Citation: J. Blum et al., ON THE REGIOSELECTIVITY IN TRANSFORMATION OF BENZO[A]PYRENE 4,5-OXIDEAND 3-METHYLCHOLANTHRENE 11,12-OXIDE TO THE CORRESPONDING BETA-AMINO-ALCOHOL DERIVATIVES, Tetrahedron, 50(28), 1994, pp. 8505-8514
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
COHERENT PHOTOCHEMISTRY IN SOLUTION - IMPULSIVE PHOTOSELECTIVE PHOTOLYSIS OF MN-2(CO)(10)
Authors: WALDMAN A RUHMAN S SHAIK S SASTRY GN
Citation: A. Waldman et al., COHERENT PHOTOCHEMISTRY IN SOLUTION - IMPULSIVE PHOTOSELECTIVE PHOTOLYSIS OF MN-2(CO)(10), Chemical physics letters, 230(1-2), 1994, pp. 110-116
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
ELECTRONIC-STRUCTURES AND GAS-PHASE REACTIVITIES OF CATIONIC LATE-TRANSITION-METAL OXIDES
Authors: FIEDLER A SCHRODER D SHAIK S SCHWARZ H
Citation: A. Fiedler et al., ELECTRONIC-STRUCTURES AND GAS-PHASE REACTIVITIES OF CATIONIC LATE-TRANSITION-METAL OXIDES, Journal of the American Chemical Society, 116(23), 1994, pp. 10734-10741
IS THE AVOIDED CROSSING STATE A GOOD APPROXIMATION FOR THE TRANSITION-STATE OF A CHEMICAL-REACTION - AN ANALYSIS OF MENSCHUTKIN AND IONIC S(N)2 REACTIONS
Authors: SHAIK S IOFFE A REDDY AC PROSS A
Citation: S. Shaik et al., IS THE AVOIDED CROSSING STATE A GOOD APPROXIMATION FOR THE TRANSITION-STATE OF A CHEMICAL-REACTION - AN ANALYSIS OF MENSCHUTKIN AND IONIC S(N)2 REACTIONS, Journal of the American Chemical Society, 116(1), 1994, pp. 262-273
EFFECT OF N-ALKYLATION ON THE RATE OF BETA-AMINE ELIMINATION FROM TRANSIENTS WITH CU-II-CARBON SIGMA-BONDS
Authors: GOLDSTEIN S CZAPSKI G COHEN H MEYERSTEIN D SHAIK S
Citation: S. Goldstein et al., EFFECT OF N-ALKYLATION ON THE RATE OF BETA-AMINE ELIMINATION FROM TRANSIENTS WITH CU-II-CARBON SIGMA-BONDS, Journal of the Chemical Society. Faraday transactions, 89(22), 1993, pp. 4045-4051
ETHANE CATION-RADICAL ISOMERS AND THEIR INTERCONVERSION PATHWAYS - ELECTRON SHIFT ISOMERISM IN CATION RADICALS
Authors: IOFFE A SHAIK S
Citation: A. Ioffe et S. Shaik, ETHANE CATION-RADICAL ISOMERS AND THEIR INTERCONVERSION PATHWAYS - ELECTRON SHIFT ISOMERISM IN CATION RADICALS, Perkin transactions. 2, (8), 1993, pp. 1461-1473
Risultati: 1-25 | 26-50 | 51-56