Works by Shaik, Sason
Results: 159
The Menshutkin Reaction in the Gas Phase and in Aqueous Solution: A Valence Bond Study.
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- ChemPhysChem, 2007, v. 8, n. 18, p. 2603, doi. 10.1002/cphc.200700626
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- Article
The Ground and Excited States of Polyenyl Radicals C<sub>2n-1</sub>H<sub>2n+1</sub> (n=213): A Valence Bond Study.
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- ChemPhysChem, 2004, v. 5, n. 4, p. 515, doi. 10.1002/cphc.200300935
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- Article
Oriented External Electric‐Field Effects on the Activation of Aryl CO Bond in Anisole using Rh(PEP) (E=Al, B, Ga) Catalysts.
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- Chemistry - A European Journal, 2023, v. 29, n. 49, p. 1, doi. 10.1002/chem.202300977
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- Article
Dichotomy of Delocalization/Localization and Charge‐Shift Bonding in Germanazene and its Heavier Group 14 Analogues: a Valence Bond Study.
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- Chemistry - A European Journal, 2023, v. 29, n. 36, p. 1, doi. 10.1002/chem.202300992
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- Article
Flavin‐N5OOH Functions as both a Powerful Nucleophile and a Base in the Superfamily of Flavoenzymes.
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- Angewandte Chemie, 2024, v. 136, n. 14, p. 1, doi. 10.1002/ange.202318629
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- Article
Two‐Way Catalysis in a Diels–Alder Reaction Limits Inhibition Induced by an External Electric Field.
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- Angewandte Chemie, 2023, v. 135, n. 38, p. 1, doi. 10.1002/ange.202307579
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- Article
Mechanistic Insight into Peptidyl‐Cysteine Oxidation by the Copper‐Dependent Formylglycine‐Generating Enzyme.
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- Angewandte Chemie, 2023, v. 135, n. 7, p. 1, doi. 10.1002/ange.202212053
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- Article
Coordination Switch Drives Selective C−S Bond Formation by the Non‐Heme Sulfoxide Synthases**.
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- Angewandte Chemie, 2022, v. 134, n. 50, p. 1, doi. 10.1002/ange.202214235
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- Article
Spin‐Regulated Electron Transfer and Exchange‐Enhanced Reactivity in Fe<sub>4</sub>S<sub>4</sub>‐Mediated Redox Reaction of the Dph2 Enzyme During the Biosynthesis of Diphthamide.
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- Angewandte Chemie, 2021, v. 133, n. 37, p. 20593, doi. 10.1002/ange.202107008
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- Article
Na⋅⋅⋅B Bond in NaBH<sub>3</sub><sup>−</sup>: Solving the Conundrum.
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- Angewandte Chemie, 2021, v. 133, n. 23, p. 12833, doi. 10.1002/ange.202100616
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- Article
Oriented (Local) Electric Fields Drive the Millionfold Enhancement of the H‐Abstraction Catalysis Observed for Synthetic Metalloenzyme Analogues.
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- Angewandte Chemie, 2020, v. 132, n. 20, p. 7989, doi. 10.1002/ange.201916592
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- Article
Charge‐Shift Bonding: A New and Unique Form of Bonding.
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- Angewandte Chemie, 2020, v. 132, n. 3, p. 996, doi. 10.1002/ange.201910085
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- Article
Das Periodensystem – eine universelle Ikone: seine Entstehung vor 150 Jahren und seine Verbreitung durch Literatur, Kunst und Musik.
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- Angewandte Chemie, 2019, v. 131, n. 38, p. 13328, doi. 10.1002/ange.201904584
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- Article
Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments.
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- Angewandte Chemie, 2019, v. 131, n. 36, p. 12460, doi. 10.1002/ange.201904609
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- Article
Erratum: Valence bond calculations on the transition state for the E2 reaction of fluoride ion with ethyl fluoride — Implications for the More O'Ferrall – Jencks diagram.
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- 2006
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- Erratum
Valence bond calculations on the transition state for the E2 reaction of fluoride ion with ethyl fluoride — Implications for the More O'Ferrall – Jencks diagram.
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- Canadian Journal of Chemistry, 2005, v. 83, n. 9, p. 1649, doi. 10.1139/V05-161
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- Article
Corrigendum: Oriented Electric Fields Accelerate Diels–Alder Reactions and Control the endo/exo Selectivity.
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- ChemPhysChem, 2020, v. 21, n. 15, p. 1737, doi. 10.1002/cphc.201900495
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- Article
The Valence Bond Workshop in Paris: The Phoenix Rises from the Ashes or, Has a Love Story with MO-Based Theories Begun?
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- ChemPhysChem, 2012, v. 13, n. 18, p. 4029, doi. 10.1002/cphc.201200784
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- Article
Oriented Electric Fields Accelerate Diels-Alder Reactions and Control the endo/ exo Selectivity.
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- ChemPhysChem, 2010, v. 11, n. 1, p. 301, doi. 10.1002/cphc.200900848
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- Article
An Excursion from Normal to Inverted CC Bonds Shows a Clear Demarcation between Covalent and Charge-Shift CC Bonds.
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- ChemPhysChem, 2009, v. 10, n. 15, p. 2658, doi. 10.1002/cphc.200900633
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- Article
A Valence Bond Study of the Low-Lying States of the NF Molecule.
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- ChemPhysChem, 2008, v. 9, n. 10, p. 1442, doi. 10.1002/cphc.200800143
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- Article
The V state of ethylene: valence bond theory takes up the challenge.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-013-1441-x
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- Article
Hydrogen-Abstraction Reactivity Patterns from A to Y: The Valence Bond Way.
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- Angewandte Chemie International Edition, 2012, v. 51, n. 23, p. 5556, doi. 10.1002/anie.201108398
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- Article
The Origins of Dramatic Axial Ligand Effects: Closed-Shell Mn<sup>V</sup>O Complexes Use Exchange-Enhanced Open-Shell States to Mediate Efficient H Abstraction Reactions.
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- Angewandte Chemie International Edition, 2012, v. 51, n. 18, p. 4421, doi. 10.1002/anie.201200689
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- Article
Comment on 'A Low-Spin Ruthenium(IV)-Oxo Complex: Does the Spin State Have an Impact on the Reactivity'.
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- Angewandte Chemie International Edition, 2011, v. 50, n. 17, p. 3850, doi. 10.1002/anie.201007636
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- Article
Water as an Oxygen Source: Synthesis, Characterization, and Reactivity Studies of a Mononuclear Nonheme Manganese(IV) Oxo Complex.
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- Angewandte Chemie International Edition, 2010, v. 49, n. 44, p. 8190, doi. 10.1002/anie.201000819
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- Article
The Fundamental Role of Exchange-Enhanced Reactivity in CH Activation by S=2 Oxo Iron(IV) Complexes.
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- Angewandte Chemie International Edition, 2010, v. 49, n. 19, p. 3342, doi. 10.1002/anie.201000004
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- Article
Computational Inorganic and Bioinorganic Chemistry. Edited by Edward I. Solomon, Robert A. Scott and R. Bruce King.
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- Angewandte Chemie International Edition, 2010, v. 49, n. 18, p. 3111, doi. 10.1002/anie.201000436
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- Article
Calculated and Experimental Spin State of Seleno Cytochrome P450.
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- Angewandte Chemie International Edition, 2009, v. 48, n. 39, p. 7193, doi. 10.1002/anie.200901485
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- Article
The Inverted Bond in [1.1.1]Propellane is a Charge-Shift Bond.
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- Angewandte Chemie International Edition, 2009, v. 48, n. 8, p. 1407, doi. 10.1002/anie.200804965
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- Article
A Two-State Reactivity Model Explains Unusual Kinetic Isotope Effect Patterns in CH Bond Cleavage by Nonheme Oxoiron(IV) Complexes.
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- Angewandte Chemie International Edition, 2009, v. 48, n. 7, p. 1291, doi. 10.1002/anie.200804029
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- Article
Which Oxidant is Really Responsible for Sulfur Oxidation by Cytochrome P450?
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- Angewandte Chemie International Edition, 2008, v. 47, n. 43, p. 8148, doi. 10.1002/anie.200890215
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- Article
Experiment and Theory Reveal the Fundamental Difference between Two-State and Single-State Reactivity Patterns in Nonheme Fe<sup>IV</sup>O versus Ru<sup>IV</sup>O Oxidants.
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- Angewandte Chemie International Edition, 2008, v. 47, n. 18, p. 3356, doi. 10.1002/anie.200705880
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- Article
Which Oxidant Is Really Responsible for Sulfur Oxidation by Cytochrome P450?
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- Angewandte Chemie International Edition, 2007, v. 46, n. 43, p. 8168, doi. 10.1002/anie.200702867
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- Article
A New Mechanism for Ethanol Oxidation Mediated by Cytochrome P450 2E1: Bulk Polarity of the Active Site Makes a Difference.
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- ChemBioChem, 2007, v. 8, n. 3, p. 277, doi. 10.1002/cbic.200600510
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- Article
The Experimentally Elusive Oxidant of Cytochrome P450: A Theoretical 'Trapping' Defining More Closely the 'Real' Species.
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- ChemBioChem, 2001, v. 2, n. 11, p. 848, doi. 10.1002/1439-7633(20011105)2:11<848::AID-CBIC848>3.0.CO;2-0
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- Article
QM/MM theoretical study of the pentacoordinate Mn(III) and resting states of manganese-reconstituted cytochrome P450<sub>cam</sub>.
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- Journal of Biological Inorganic Chemistry (JBIC), 2008, v. 13, n. 4, p. 521, doi. 10.1007/s00775-007-0340-9
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- Article
The intrinsic axial ligand effect on propene oxidation by horseradish peroxidase versus cytochrome P450 enzymes.
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- Journal of Biological Inorganic Chemistry (JBIC), 2005, v. 10, n. 2, p. 181, doi. 10.1007/s00775-004-0622-4
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- Article
One oxidant, many pathways: a theoretical perspective of monooxygenation mechanisms by cytochrome P450 enzymes.
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- Journal of Biological Inorganic Chemistry (JBIC), 2004, v. 9, n. 6, p. 661, doi. 10.1007/s00775-004-0576-6
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- Article
Aromaticity and antiaromaticity: what role do ionic configurations play in delocalization and induction of magnetic properties?
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- Journal of Physical Organic Chemistry, 2003, v. 16, n. 10, p. 731, doi. 10.1002/poc.658
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- Article
Origins of non-perfect synchronization in the lowest energy path of the identity proton transfer reaction of allyl anion + propene: a VBSCF study.
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- Journal of Physical Organic Chemistry, 1999, v. 12, n. 3, p. 259, doi. 10.1002/(SICI)1099-1395(199903)12:3<259::AID-POC153>3.0.CO;2-H
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- Article
Flavin‐N5OOH Functions as both a Powerful Nucleophile and a Base in the Superfamily of Flavoenzymes.
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- Angewandte Chemie International Edition, 2024, v. 63, n. 14, p. 1, doi. 10.1002/anie.202318629
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- Publication type:
- Article
TITAN: A Code for Modeling and Generating Electric Fields—Features and Applications to Enzymatic Reactivity.
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- Journal of Computational Chemistry, 2020, v. 41, n. 1, p. 74, doi. 10.1002/jcc.26072
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- Article
Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions.
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- Journal of Computational Chemistry, 2019, v. 40, n. 9, p. 1015, doi. 10.1002/jcc.25566
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- Article
Hydrogen‐ and Halogen‐Bonds between Ions of like Charges: Are They Anti‐Electrostatic in Nature?
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- Journal of Computational Chemistry, 2018, v. 39, n. 9, p. 481, doi. 10.1002/jcc.25068
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- Article
A redox-mediated Kemp eliminase.
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- Nature Communications, 2017, v. 8, n. 3, p. 14876, doi. 10.1038/ncomms14876
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- Article
Identification of a low-spin acylperoxoiron(III) intermediate in bio-inspired non-heme iron-catalysed oxidations.
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- Nature Communications, 2014, v. 5, n. 1, p. 3046, doi. 10.1038/ncomms4046
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- Article
A Density Functional Study of the Factors That Influence the Regioselectivity of Toluene Hydroxylation by Cytochrome P450 Enzymes.
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- European Journal of Inorganic Chemistry, 2007, v. 2007, n. 18, p. 2966
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- Article
Correction to: The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods.
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- 2022
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- Correction Notice
The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods.
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- Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05187-8
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- Article