About: A: Sason Shaik Festschrift

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Attributs	Valeurs
type	work Issue
Is Part Of	http://hub.abes.fr/acs/periodical/jpcafh/2008/volume_112
Title	A: Sason Shaik Festschrift
has manifestation of work	http://hub.abes.fr/acs/periodical/jpcafh/2008/volume_112/issue_50/m/print http://hub.abes.fr/acs/periodical/jpcafh/2008/volume_112/issue_50/m/web
Date Copyrighted	2008
Rights	Copyright © 2008 American Chemical Society
issue	50
Rights Holder	American Chemical Society
is Is Part Of of	Mapping the d−d Excited-State Manifolds of Transition Metal β-Diiminato−Imido Complexes. Comparison of Density Functional Theory and CASPT2 Energetics Properties of Stable Organic Bond-Stretched Non-Lewis Molecules Pd-Catalyzed Homocoupling Reaction of Arylboronic Acid: Insights from Density Functional Theory Controlling S1/S0 Decay and the Balance between Photochemistry and Photostability in Benzene: A Direct Quantum Dynamics Study Application of the Valence Bond Mixing Configuration Diagrams to Hypervalency in Trihalide Anions: A Challenge to the Rundle−Pimentel Model Structure and Bonding in Cyclic Isomers of B2AlHnm (n = 3−6, m = −2 to +1): A Comparative Study with B3Hnm, BAl2Hnm and Al3Hnm Combined Experimental and Theoretical Approach To Understand the Reactivity of a Mononuclear Cu(II)−Hydroperoxo Complex in Oxygenation Reactions Curriculum Vitae of Sason Shaik Compound I in Heme Thiolate Enzymes: A Comparative QM/MM Study VBSM: A Solvation Model Based on Valence Bond Theory Conjugation in Polyyne Rods: To What Extent Is Charge Delocalization Coupled to Geometrical Changes? Proton Pumping Mechanism in Cytochrome c Oxidase Spin Coupling and Resonance How Do Azoles Inhibit Cytochrome P450 Enzymes? A Density Functional Study Origins of Stereoselectivity in the Diels−Alder Addition of Chiral Hydroxyalkyl Vinyl Ketones to Cyclopentadiene: A Quantitative Computational Study Analysis of Hückel’s [4n + 2] Rule through Electronic Delocalization Measures Spectroscopic and Computational Studies of (μ-Oxo)(μ-1,2-peroxo)diiron(III) Complexes of Relevance to Nonheme Diiron Oxygenase Intermediates Calculating Chemically Accurate Redox Potentials for Engineered Flavoproteins from Classical Molecular Dynamics Free Energy Simulations Importance Sampling as an Efficient Strategy for the Conformational Analysis of Flexible Molecules Influence of Ligands on the Dynamics of Hydrogen Elimination in Cationic Complexes of Co and Rh Aromaticity and Antiaromaticity in 4-, 6-, 8-, and 10-Membered Conjugated Hydrocarbon Rings On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory A Valence Bond Study of Three-Center Four-Electron π Bonding: Electronegativity vs Electroneutrality Electronic State of the Molecular Oxygen Released by Catalase Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics Dissociation of Acetone Radical Cation (CH3COCH3+· → CH3CO+ + CH3·): An Ab Initio Direct Classical Trajectory Study of the Energy Dependence of the Branching Ratio Spin-Coupled Description of Aromaticity in the Retro Diels−Alder Reaction of Norbornene On the Nature of the Intermediates and the Role of Chloride Ions in Pd-Catalyzed Allylic Alkylations: Added Insight from Density Functional Theory No-Pair Bonding in Coinage Metal Dimers The Nature of Resonance in Allyl Ions and Radical Water Dissociation on α1-Hafnium and Ytterbium Substituted Dawson Polyoxotungstates: A Density Functional Theory Study Silabutadienes. Internal Rotations and π-Conjugation. A Density Functional Theory Study List of Colleagues and Co-workers of Sason Shaik Alkane Hydroxylation by Peroxy Acids: A Comparison with the Cytochrome P450 Hydroxylation Direct Evaluation of Cyclic Contributions to the π Energy of Conjugated Hydrocarbons from Strongly Localized Zero-Order Pictures A Density Functional Theory for Symmetric Radical Cations from Bonding to Dissociation Hückel-Lewis Projection Method: A “Weights Watcher” for Mesomeric Structures Resonance Raman Characterization of the Peroxo and Hydroperoxo Intermediates in Cytochrome P450 Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree−Fock and Møller−Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches Electron Transfer in the P450cam/PDX Complex. The QM/MM e-Pathway Interpretation of the Electronic Spectra of Four Disilanes Modified Carbon Pseudopotential for Use in ONIOM Calculations of Alkyl-Substituted Metallocenes Reduction of Ethylene by NiI(cyclam)+ in Aqueous Solutions Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory Correction of Pre-Steady-State KIEs for Isotopic Impurities and the Consequences of Kinetic Isotope Fractionation Publications of Sason Shaik Role of Short-Range Electrostatics in Torsional Potentials Prototypical Triplet Alkyl Phosphonatocarbenes Autobiography of Sason Shaik Topological Analysis of the Reaction of Uranium Ions (U+, U2+) with N2O in the Gas Phase Ab Initio Study of Intriguing Coordination Complexes: A Metal Field Theory Picture Bonded Exciplex Formation: Electronic and Stereoelectronic Effects The Different Aromatic Characters of Some Localized Benzene Derivatives Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) Theoretical Studies of [MYR2]n Isomers (M = B, Al, Ga; Y = N, P, As; R = H, CH3): Structures and Energetics of Monomeric and Dimeric Compounds (n = 1, 2) Excitation Energies from Spin-Restricted Ensemble-Referenced Kohn−Sham Method: A State-Average Approach Inertial Effects on the Intramolecular Vibrational Energy Redistribution and Nonadiabatic Photoisomerization of a 2,3-Substituted 1,3-Butadiene: A Quasi-Classical CASSCF Dynamics Study Prediction of Activation Energies for Aromatic Oxidation by Cytochrome P450 Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450cam Further Shortening of the C−C Single Bond in Substituted Tetrahedranyl Tetrahedrane Systems: An Energy Decomposition Analysis Oxidation of Cyclohexane by a High-Valent Iron Bispidine Complex: A Combined Experimental and Computational Mechanistic Study A Tribute to Sason Shaik Computational Chemistry of Modified [MFe3S4] and [M2Fe2S4] Clusters: Assessment of Trends in Electronic Structure and Properties Theoretical Analysis of Core Size Effect in Metalloporphyrins A VB/MM View of the Identity SN2 Valence-Bond State Correlation Diagram in Aqueous Solution The Effect and Influence of cis-Ligands on the Electronic and Oxidizing Properties of Nonheme Oxoiron Biomimetics. A Density Functional Study QM/MM Modeling of Benzene Hydroxylation in Human Cytochrome P450 2C9 Gaseous Rust: Thermochemistry of Neutral and Ionic Iron Oxides and Hydroxides in the Gas Phase Comprehensive Study on the Solvation of Mono- and Divalent Metal Cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+

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