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List of works by Sason Shaik

A Response to a Comment by G. Frenking and M. Hermann on: "The Quadruple Bonding in C2 Reproduces the Properties of the Molecule".

scientific article published on 5 December 2016

A Unified Theory for the Blue- and Red-Shifting Phenomena in Hydrogen and Halogen Bonds.

scientific article published on 2 March 2017

Active anionic zero-valent palladium catalysts: characterization by density functional calculations

scientific article

Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions

scientific article published on 03 October 2018

Captodative Substitution Enhances the Diradical Character of Compounds, Reduces Aromaticity, and Controls Single-Molecule Conductivity Patterns: A Valence Bond Study

scientific article published on 31 July 2019

Catalysis of Methyl Transfer Reactions by Oriented External Electric Fields: Are Gold-Thiolate Linkers Innocent?

scientific article published on 19 March 2018

Charge-Shift Bonding: A New and Unique Form of Bonding

scientific article published on 12 November 2019

Choreography of the Reductase and P450BM3 Domains Toward Electron Transfer Is Instigated by the Substrate

scientific article published on 26 December 2017

Comment on "Decoding real space bonding descriptors in valence bond language" by A. Martín Pendás and E. Francisco, Phys. Chem. Chem. Phys., 2018, 20, 12368

scientific article published on 26 March 2019

Control of Product Distribution and Mechanism by Ligation and Electric Field in the Thermal Activation of Methane

scientific article

Correction to "Intrinsic Reactivity of Diatomic 3d Transition-Metal Carbides in the Thermal Activation of Methane: Striking Electronic Structure Effects"

scientific article published on 26 February 2019

Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance?

scientific article published on 02 April 2019

Cytochrome P450-The Wonderful Nanomachine Revealed through Dynamic Simulations of the Catalytic Cycle

scientific article published on 11 January 2019

Electronic Effects on Room-Temperature, Gas-Phase C-H Bond Activations by Cluster Oxides and Metal Carbides: The Methane Challenge.

scientific article published on 7 November 2017

Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers

scientific article published on 10 June 2019

Electrostatic and Charge-Induced Methane Activation by a Concerted Double C-H Bond Insertion.

scientific article

Fenton-Derived OH Radicals Enable the MPnS Enzyme to Convert 2-Hydroxyethylphosphonate to Methylphosphonate: Insights from Ab Initio QM/MM MD Simulations

scientific article published on 04 June 2019

Formation of anionic palladium(0) complexes ligated by the trifluoroacetate ion and their reactivity in oxidative addition

article

Halogen Bonds in Novel Polyhalogen Monoanions.

scientific article

Hydrogen- and Halogen-Bonds between Ions of like Charges: Are They Anti-Electrostatic in Nature?

scientific article published on 26 September 2017

Insights into the Trends in the Acidity Strength of Organic and Inorganic Compounds: A Valence-Bond Perspective

scientific article published on 20 February 2019

Intrinsic Reactivity of Diatomic 3d Transition-Metal Carbides in the Thermal Activation of Methane: Striking Electronic Structure Effects

scientific article published on 19 December 2018

Kinetic Isotope Effect Determination Probes the Spin of the Transition State, Its Stereochemistry, and Its Ligand Sphere in Hydrogen Abstraction Reactions of Oxoiron(IV) Complexes

scientific article published on 3 January 2018

Kinetic Isotope Effect Probes the Reactive Spin State, As Well As the Geometric Feature and Constitution of the Transition State during H-Abstraction by Heme Compound II Complexes

scientific article published on 24 July 2017

MD simulations and QM/MM calculations show that single-site mutations of cytochrome P450BM3 alter the active site's complexity and the chemoselectivity of oxidation without changing the active species

scientific article published on 13 June 2017

Mechanistic Conundrum of C–C Bond Cleavage by CYP51

scientific article published in 2022

New Features in the Catalytic Cycle of Cytochrome P450 during the Formation of Compound I from Compound 0

scientific article published on 01 October 2005

On the Nature of the Three-Electron Bond

scientific article

Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments

scientific article published on 05 July 2019

Oriented (Local) Electric Fields Drive the Millionfold Enhancement of the H-Abstraction Catalysis Observed for Synthetic Metalloenzyme Analogues

scientific article published on 25 February 2020

Oriented External Electric Fields and Ionic Additives Elicit Catalysis and Mechanistic Crossover in Oxidative Addition Reactions

scientific article published on 12 February 2020

Oriented External Electric Fields: Tweezers and Catalysts for Reactivity in Halogen-Bond Complexes

scientific article published on 16 April 2019

Oriented external electric fields as mimics for probing the role of metal ions and ligands in the thermal gas-phase activation of methane

scientific article published on 10 September 2018

Oriented-External Electric Fields Create Absolute Enantioselectivity in Diels-Alder Reactions: Importance of the Molecular Dipole Moment

scientific article published on 08 October 2018

Oxoiron(IV) Tetramethylcyclam Complexes with Axial Carboxylate Ligands: Effect of Tethering the Carboxylate on Reactivity

scientific article published on 3 March 2017

Principal active species of horseradish peroxidase, compound I: a hybrid quantum mechanical/molecular mechanical study

scientific article

Privileged Role of Thiolate as the Axial Ligand in Hydrogen Atom Transfer Reactions by Oxoiron(IV) Complexes in Shaping the Potential Energy Surface and Inducing Significant H-Atom Tunneling

scientific article published on 28 November 2017

QM/MM Studies into the H2O2-Dependent Activity of Lytic Polysaccharide Monooxygenases: Evidence for the Formation of a Caged Hydroxyl Radical Intermediate

QM/MM study of mechanisms for compound I formation in the catalytic cycle of cytochrome P450cam.

scientific article

Quantum and Molecular Mechanical Study of the First Proton Transfer in the Catalytic Cycle of Cytochrome P450cam and Its Mutant D251N

Quantum-Mechanical/Molecular-Mechanical Studies of CYP11A1-Catalyzed Biosynthesis of Pregnenolone from Cholesterol Reveal a C-C Bond Cleavage Reaction That Occurs by a Compound I-Mediated Electron Transfer

scientific article published on 16 December 2019

Structure and reactivity/selectivity control by oriented-external electric fields

scientific article published on 01 July 2018

Structure and spin state of nonheme FeIVO complexes depending on temperature: predictive insights from DFT calculations and experiments

scientific article published on 30 May 2017

Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor

scientific article published in September 2006

TITAN: A Code for Modeling and Generating Electric Fields-Features and Applications to Enzymatic Reactivity

scientific article published on 30 September 2019

The Nickel-Pincer Complex in Lactate Racemase Is an Electron Relay and Sink that acts through Proton-Coupled Electron Transfer

scientific article published on 3 February 2017

The Periodic-Table-A Universal Icon: Its Birth 150 Years Ago, and Its Popularization Through Literature Art and Music

scientific article published on 12 August 2019

The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: a QM/MM study

scientific article published on March 2006

Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.

scientific article

Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness-Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity Modes

scientific article published on 12 November 2020

Valence Bond Theory Allows a Generalized Description of Hydrogen Bonding

scientific article published on 4 September 2023

Valence Bond Theory Reveals Hidden Delocalized Diradical Character of Polyenes

scientific article published on 13 June 2017

What Makes for a Good Catalytic Cycle? A Theoretical Study of the Role of an Anionic Palladium(0) Complex in the Cross-Coupling of an Aryl Halide with an Anionic Nucleophile†

article

What is the Active Species of Cytochrome P450 during Camphor Hydroxylation? QM/MM Studies of Different Electronic States of Compound I and of Reduced and Oxidized Iron−Oxo Intermediates

article

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