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Results: 1-25/45
Authors:
de Visser, SP
Filatov, M
Shaik, S
Citation: Sp. De Visser et al., Myers-Saito and Schmittel cyclization of hepta-1,2,4-triene-6-yne: A theoretical REKS study, PHYS CHEM P, 3(7), 2001, pp. 1242-1245
Authors:
Ogliaro, FO
de Visser, SR
Cohen, S
Kaneti, J
Shaik, S
Citation: Fo. Ogliaro et al., The experimentally elusive oxidant of cytochrome P450: A theoretical "trapping" defining more closely the "real" species, CHEMBIOCHEM, 2(11), 2001, pp. 848
Authors:
Danovich, D
Ogliaro, F
Karni, M
Apeloig, Y
Cooper, DL
Shaik, S
Citation: D. Danovich et al., Silynes (RC equivalent to SiR ') and disilynes (RSi equivalent to SiR '): Why are less bonds worth energetically more?, ANGEW CHEM, 40(21), 2001, pp. 4023
Authors:
Groves, JT
Shaik, S
Ogliaro, F
De Visser, SP
Citation: Jt. Groves et al., Chameleon states: High-valent metal-oxo species of cytochrome P450 and itsruthenium analogue (vol 40, pg 2874, 2001), ANGEW CHEM, 40(19), 2001, pp. 3503-3503
Authors:
de Visser, SP
Ogliaro, F
Shaik, S
Citation: Sp. De Visser et al., How does ethene inactivate cytochrome P450 En Route to its epoxidation? A density functional study, ANGEW CHEM, 40(15), 2001, pp. 2871-2874
Authors:
Ogliaro, F
de Visser, SP
Groves, JT
Shaik, S
Citation: F. Ogliaro et al., Chameleon states: High-valent metal-oxo species of cytochrome P450 and itsruthenium analogue, ANGEW CHEM, 40(15), 2001, pp. 2874-2878
Authors:
Shaik, S
Wu, W
Dong, KM
Song, LC
Hiberty, PC
Citation: S. Shaik et al., Identity hydrogen abstraction reactions, X-center dot+H-X '-> X-H+X '(center dot) (X = X ' = CH3, SiH3, GeH3, SnH3, PbH3): A valence bond modeling, J PHYS CH A, 105(35), 2001, pp. 8226-8235
Authors:
de Visser, SP
Ogliaro, F
Gross, Z
Shaik, S
Citation: Sp. De Visser et al., What is the difference between the manganese porphyrin and corrole analogues of cytochrome P450's compound I?, CHEM-EUR J, 7(22), 2001, pp. 4954-4960
Authors:
Jug, K
Hiberty, PC
Shaik, S
Citation: K. Jug et al., sigma-pi energy separation in modern electronic theory for ground states of conjugated systems, CHEM REV, 101(5), 2001, pp. 1477-1500
Authors:
Shaik, S
Shurki, A
Danovich, D
Hiberty, PC
Citation: S. Shaik et al., A different story of pi-delocalization - The distortivity of pi-electrons and its chemical manifestations, CHEM REV, 101(5), 2001, pp. 1501-1539
Authors:
de Visser, SP
Ogliaro, F
Harris, N
Shaik, S
Citation: Sp. De Visser et al., Multi-state epoxidation of ethene by cytochrome P450: A quantum chemical study, J AM CHEM S, 123(13), 2001, pp. 3037-3047
Authors:
Bakken, V
Danovich, D
Shaik, S
Schlegel, HB
Citation: V. Bakken et al., A single transition state serves two mechanisms: An ab initio classical trajectory study of the electron transfer and substitution mechanisms in reactions of ketyl radical anions with alkyl halides, J AM CHEM S, 123(1), 2001, pp. 130-134
Authors:
de Visser, SP
Filatov, M
Shaik, S
Citation: Sp. De Visser et al., REKS calculations on ortho-, meta- and para-benzyne, PHYS CHEM P, 2(22), 2000, pp. 5046-5048
Authors:
Ogliaro, F
Filatov, M
Shaik, S
Citation: F. Ogliaro et al., Alkane hydroxylation by cytochrome P450: Is kinetic isotope effect a reliable probe of transition state structure?, EUR J INORG, (12), 2000, pp. 2455-2458
Authors:
Ogliaro, F
Cohen, S
Filatov, M
Harris, N
Shaik, S
Citation: F. Ogliaro et al., The high-valent compound of cytochrome P450: The nature of the Fe-S bond and the role of the thiolate ligand as an internal electron donor, ANGEW CHEM, 39(21), 2000, pp. 3851
Authors:
Harris, N
Cohen, S
Filatov, M
Ogliaro, F
Shaik, S
Citation: N. Harris et al., Two-state reactivity in the rebound step of alkane hydroxylation by cytochrome P-450: Origins of free radicals with finite lifetimes, ANGEW CHEM, 39(11), 2000, pp. 2003
Authors:
Schroder, D
Trage, C
Schwarz, H
Danovich, D
Shaik, S
Citation: D. Schroder et al., Inner-sphere electron transfer in metal-cation chemistry, INT J MASS, 200(1-3), 2000, pp. 163-173
Authors:
Galbraith, JM
Shurki, A
Shaik, S
Citation: Jm. Galbraith et al., A valence bond study of the bonding in first row transition metal hydride cations: What energetic role does covalency play?, J PHYS CH A, 104(6), 2000, pp. 1262-1270
Authors:
Filatov, M
Reckien, W
Peyerimhoff, SD
Shaik, S
Citation: M. Filatov et al., What are the reasons for the kinetic stability of a mixture of H-2 and O-2?, J PHYS CH A, 104(51), 2000, pp. 12014-12020
Authors:
de Visser, SP
Alpert, Y
Danovich, D
Shaik, S
Citation: Sp. De Visser et al., "No-Pair Bonding" in high-spin lithium clusters: Li-n+1(n) (n=2-6), J PHYS CH A, 104(47), 2000, pp. 11223-11231
Authors:
Wu, W
Danovich, D
Shurki, A
Shaik, S
Citation: W. Wu et al., Using valence bond theory to understand electronic excited states: Application to the hidden excited state (2(1)A(g)) of C2nH2n+2 (n=2-14) polyenes, J PHYS CH A, 104(38), 2000, pp. 8744-8758
Authors:
Filatov, M
Shaik, S
Citation: M. Filatov et S. Shaik, Diradicaloids: Description by the spin-restricted, ensemble-referenced Kohn-Sham density functional method, J PHYS CH A, 104(28), 2000, pp. 6628-6636
Authors:
Woeller, M
Grimme, S
Peyerimhoff, SD
Danovich, D
Filatov, M
Shaik, S
Citation: M. Woeller et al., A theoretical study of the radiationless decay mechanism of cyclic alkenesin the lowest triplet state, J PHYS CH A, 104(22), 2000, pp. 5366-5373
Authors:
Galbraith, JM
Schreiner, PR
Harris, N
Wei, W
Wittkopp, A
Shaik, S
Citation: Jm. Galbraith et al., A valence bond study of the Bergman cyclization: Geometric features, resonance energy, and nucleus-independent chemical shift (NICS) values, CHEM-EUR J, 6(8), 2000, pp. 1446-1454
Authors:
Galbraith, JM
Blank, E
Shaik, S
Hiberty, PC
Citation: Jm. Galbraith et al., pi bonding in second and third row molecules: Testing the strength of Linus's blanket, CHEM-EUR J, 6(13), 2000, pp. 2425-2434