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Results: 26-45/45
Authors:
Schroder, D
Schwarz, H
Shaik, S
Citation: D. Schroder et al., Characterization, orbital description, and reactivity patterns of transition-metal oxo species in the gas phase, STRUCT BOND, 97, 2000, pp. 91-123
Authors:
Filatov, M
Shaik, S
Citation: M. Filatov et S. Shaik, Artificial symmetry breaking in radicals is avoided by the use of the Ensemble-Referenced Kohn-Sham (REKS) method, CHEM P LETT, 332(3-4), 2000, pp. 409-419
Authors:
Harvey, JN
Grimme, S
Woeller, M
Peyerimhoff, SD
Danovich, D
Shaik, S
Citation: Jn. Harvey et al., Computational prediction of the ISC rate for triplet norbornene, CHEM P LETT, 322(5), 2000, pp. 358-362
Authors:
Filatov, M
Shaik, S
Woeller, M
Grimme, S
Peyerimhoff, SD
Citation: M. Filatov et al., Locked alkenes with a short triplet state lifetime, CHEM P LETT, 316(1-2), 2000, pp. 135-140
Authors:
Ogliaro, F
Cohen, S
de Visser, SP
Shaik, S
Citation: F. Ogliaro et al., Medium polarization and hydrogen bonding effects on compound I of Cytochrome p450: What kind of a radical is it really?, J AM CHEM S, 122(51), 2000, pp. 12892-12893
Authors:
Ogliaro, F
Harris, N
Cohen, S
Filatov, M
de Visser, SP
Shaik, S
Citation: F. Ogliaro et al., A model "rebound" mechanism of hydroxylation by cytochrome P450: Stepwise and effectively concerted pathways, and their reactivity patterns, J AM CHEM S, 122(37), 2000, pp. 8977-8989
Authors:
Harris, N
Wei, W
Saunders, WH
Shaik, S
Citation: N. Harris et al., Origins of nonpenfect synchronization in the lowest-energy path of identity proton transfer reactions leading to delocalized anions: A VBSCF study, J AM CHEM S, 122(28), 2000, pp. 6754-6758
Authors:
Schroder, D
Shaik, S
Schwarz, H
Citation: D. Schroder et al., Two-state reactivity as a new concept in organometallic chemistry, ACC CHEM RE, 33(3), 2000, pp. 139-145
Authors:
Shaik, S
Shurki, A
Citation: S. Shaik et A. Shurki, Valence bond diagrams and chemical reactivity, ANGEW CHEM, 38(5), 1999, pp. 587-625
Authors:
Filatov, M
Harris, N
Shaik, S
Citation: M. Filatov et al., On the "rebound" mechanism of alkane hydroxylation by cytochrome P450: Electronic structure of the intermediate and the electron transfer character in the rebound step, ANGEW CHEM, 38(23), 1999, pp. 3510-3512
Authors:
Filatov, M
Shaik, S
Citation: M. Filatov et S. Shaik, Tetramethyleneethane (TME) diradical: Experiment and density functional theory reach an agreement, J PHYS CH A, 103(44), 1999, pp. 8885-8889
Authors:
Harris, N
Wei, W
Saunders, WH
Shaik, S
Citation: N. Harris et al., Origins of non-perfect synchronization in the lowest energy path of the identity proton transfer reaction of allyl anion plus propene: a VBSCF study, J PHYS ORG, 12(3), 1999, pp. 259-262
Authors:
Filatov, M
Harris, N
Shaik, S
Citation: M. Filatov et al., A theoretical study of electronic factors affecting hydroxylation by modelferryl complexes of cytochrome P-450 and horseradish peroxidase, J CHEM S P2, (3), 1999, pp. 399-410
Authors:
Filatov, M
Shaik, S
Citation: M. Filatov et S. Shaik, Application of spin-restricted open-shell Kohn-Sham method to atomic and molecular multiplet states, J CHEM PHYS, 110(1), 1999, pp. 116-125
Authors:
Harris, N
Shaik, S
Schroder, D
Schwarz, H
Citation: N. Harris et al., Single- and two-state reactivity in the gas-phase C-H band activation of norbarnane by 'bare' FeO+, HELV CHIM A, 82(10), 1999, pp. 1784-1797
A spin-restricted ensemble-referenced Kohn-Sham method and its applicationto diradicaloid situations
Authors:
Filatov, M
Shaik, S
Citation: M. Filatov et S. Shaik, A spin-restricted ensemble-referenced Kohn-Sham method and its applicationto diradicaloid situations, CHEM P LETT, 304(5-6), 1999, pp. 429-437
Authors:
Wu, W
Shaik, S
Citation: W. Wu et S. Shaik, VB-DFT: A nonempirical hybrid method combining valence bond theory and density functional energies, CHEM P LETT, 301(1-2), 1999, pp. 37-42
Authors:
Shurki, A
Hiberty, PC
Shaik, S
Citation: A. Shurki et al., Charge-shift bonding in group IVB halides: A valence bond study of MH3-Cl (M = C, Si, Ge, Sn, Pb) molecules (vol 121, pg 822, 1999), J AM CHEM S, 121(41), 1999, pp. 9768-9768
Authors:
Shurki, A
Hiberty, PC
Shaik, S
Citation: A. Shurki et al., Charge-shift bonding in group IVB halides: A valence bond study of MH3-Cl (M = C, Si, Ge, Sn, Pb) molecules, J AM CHEM S, 121(4), 1999, pp. 822-834
Authors:
Danovich, D
Wu, W
Shaik, S
Citation: D. Danovich et al., No-pair bonding in the high-spin (3)Sigma(+)(u) state of Li-2. A valence bond study of its origins, J AM CHEM S, 121(13), 1999, pp. 3165-3174