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Catalysis

Working Paper

MD Simulations and QM/MM Calculations Reveal the Key Mechanistic Ele-ments which are Responsible for the Efficient C-H Amination Reaction Per-formed by a Bioengineered P450 Enzyme

Surajit Kalita, Sason Shaik, Kshatresh Dubey

Version 1 posted 28 June 2021

400

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Theoretical and Computational Chemistry

Working Paper

Nucleation Mechanisms and Speciation of Metal Oxide Clusters

Enric Petrus, Mireia Segado, Carles Bo

Version 1 posted 13 July 2020

329

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Theoretical and Computational Chemistry

Working Paper

Computational Approach Choice in Modeling Flexible Enzyme Active Sites

Hisham Dokainish, James Gauld

Version 1 posted 25 November 2019

384

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1

Citations

Organometallic Chemistry

Working Paper

Intermediacy of Copper(I) under Oxidative Conditions in the Aerobic Copper-Catalyzed Decarboxylative Thiolation of Benzoic Acids

Kerry-Ann Green, Jessica Hoover

Version 1 posted 27 September 2019

597

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Organometallic Chemistry

Working Paper

The Phospha-Bora-Wittig Reaction

Andryj Borys, Ella Rice, Gary Nichol, Michael Cowley

Version 2 posted 04 August 2021

857

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Organometallic Chemistry

Working Paper

Mechanistic Aspects of a Surface Organovanadium(III) Catalyst for Hydrocarbon Hydrogenation and Dehydrogenation

David Kaphan, Magali Ferrandon, Ryan R. Langeslay, Gokhan Celik, Evan Wegener, Cong Liu, Jens Niklas, Oleg Poluektov, Massimiliano Delferro

Version 2 posted 12 June 2019

740

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Catalysis

Working Paper

Double-Atom Catalysts Provide a Molecular Platform for Oxygen Evolution

Lichen Bai, Chia-Shuo Hsu, Duncan Alexander, Hao Ming Chen, Xile Hu

Version 1 posted 17 December 2019

1,588

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Catalysis

Working Paper

A Molecular-Level Mechanism of the Biological N2 Fixation

Vanessa Jane Bukas, Jens Kehlet Nørskov

Version 1 posted 25 October 2019

1,535

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3

Citations

Organic Chemistry

Working Paper

A Mechanistic Analysis of Trimethylanilinium Salt Degradation: Implications for Methylation and Cross-coupling Applications

Jack B. Washington, Michele Assante, Chunhui Yan, David McKinney, Vanessa Juba, Andrew Leach, Sharon E. Baillie, Marc Reid

Version 1 posted 02 February 2021

380

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Biological and Medicinal Chemistry

Working Paper

Structural Basis for the Friedel-Crafts Alkylation in Cylindrocyclophane Biosynthesis

Hua-Qi Wang, Shu-Bin Mou, Wen Xiao, Huan Zhou, Xu-Dong Hou, Su-Jing Wang, Qian Wang, Jiali Gao, Zhiyi Wei, Lijun Liu, Zheng Xiang

Version 2 posted 18 October 2021

618

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145 results in Mechanism in Keywords: Mechanism

MD Simulations and QM/MM Calculations Reveal the Key Mechanistic Ele-ments which are Responsible for the Efficient C-H Amination Reaction Per-formed by a Bioengineered P450 Enzyme

Nucleation Mechanisms and Speciation of Metal Oxide Clusters

Computational Approach Choice in Modeling Flexible Enzyme Active Sites

Intermediacy of Copper(I) under Oxidative Conditions in the Aerobic Copper-Catalyzed Decarboxylative Thiolation of Benzoic Acids

The Phospha-Bora-Wittig Reaction

Mechanistic Aspects of a Surface Organovanadium(III) Catalyst for Hydrocarbon Hydrogenation and Dehydrogenation

Double-Atom Catalysts Provide a Molecular Platform for Oxygen Evolution

A Molecular-Level Mechanism of the Biological N2 Fixation

A Mechanistic Analysis of Trimethylanilinium Salt Degradation: Implications for Methylation and Cross-coupling Applications

Structural Basis for the Friedel-Crafts Alkylation in Cylindrocyclophane Biosynthesis

145 results in Keywords: Mechanism