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Theoretical and Computational Chemistry

Working Paper

Intramolecular Cyclization and a Retro-Ene Reaction Enable the Rapid Fragmentation of a Vitamin B1-derived Breslow Intermediate

Neil Grenade, Graeme Howe

Version 1 posted 14 March 2024

256

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Organic Chemistry

Working Paper

Rhodium-Catalyzed [5 + 1 + 2] Cycloaddition of Yne-3-Acyloxy-1,4-Enynes (YACEs) and Carbon Monoxide: Reaction Development and Mechanism

Qi Cui, Pan Zhang, Bing-Wen Li, Yi Jin, Qianwei Zhang, Hong-Xi Bai, Zhi-Xiang Yu

Version 1 posted 04 April 2024

350

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Catalysis

Working Paper

Thermochemical Heterolytic Hydrogenation Catalysis Proceeds Through Polarization-Driven Hydride Transfer

Hai-Xu Wang, Yogesh Surendranath

Version 1 posted 16 October 2024

348

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Organic Chemistry

Working Paper

Synthesis of β-(Hetero)aryl Ketones via Ligand-Enabled Nondirected C−H Alkylation

Yogesh Bairagi, sandip porey, Sai V. C. Vummaleti, Xinglong Zhang, Goutam Kumar Lahiri, Debabrata Maiti

Version 1 posted 02 May 2024

767

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Organometallic Chemistry

Working Paper

On the Mechanism of the Nickel-Catalyzed Boron Insertion into the C−O Bond of Benzofuran

Ana Mateo-Martínez, Hayate Saito, Hideki Yorimitsu, Carles Bo

Version 1 posted 21 June 2019

525

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Biological and Medicinal Chemistry

Working Paper

An Insight into the Interaction Between α-Ketoamide-Based Inhibitor and Coronavirus Main Protease: A Detailed in Silico Study

Snehasis Banerjee

Version 1 posted 11 August 2020

529

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Biological and Medicinal Chemistry

Working Paper

Modeling the Interplay of Poor Inhibitor Binding and Efficient Formation of a Covalent Adduct upon the Interaction of ARS Compounds with KRASᴳ¹²ᶜ

Maria Khrenova, Anna M. Kulakova, Alexander Nemukhin

Version 1 posted 04 September 2019

786

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Theoretical and Computational Chemistry

Working Paper

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

Liqun Cao, Jinzhe Zeng, Mingyuan Xu, Chih-Hao Chin, Tong Zhu, John ZH Zhang

Version 1 posted 31 December 2019

517

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Organometallic Chemistry

Working Paper

Direct Ortho-Metallation of Aryl Substituted Heteroaromatic Ligands with TiCl 4 and ZrCl 4 - An Experimental and DFT Study with 2-Phenyl Indole as the Ligand.

Gregory Arzoumanidis, Ernest Chamot

Version 1 posted 21 August 2019

618

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Catalysis

Working Paper

Water-Involved Methane Selective Catalytic Oxidation by Dioxygen over Copper-Zeolites

Lanlan Sun, Yu Wang, Chuanming Wang, Zaiku Xie, Naijia Guan, Landong Li

Version 1 posted 27 July 2020

599

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95 results in Reaction mechanism in Keywords: Reaction mechanism

Intramolecular Cyclization and a Retro-Ene Reaction Enable the Rapid Fragmentation of a Vitamin B1-derived Breslow Intermediate

Rhodium-Catalyzed [5 + 1 + 2] Cycloaddition of Yne-3-Acyloxy-1,4-Enynes (YACEs) and Carbon Monoxide: Reaction Development and Mechanism

Thermochemical Heterolytic Hydrogenation Catalysis Proceeds Through Polarization-Driven Hydride Transfer

Synthesis of β-(Hetero)aryl Ketones via Ligand-Enabled Nondirected C−H Alkylation

On the Mechanism of the Nickel-Catalyzed Boron Insertion into the C−O Bond of Benzofuran

An Insight into the Interaction Between α-Ketoamide-Based Inhibitor and Coronavirus Main Protease: A Detailed in Silico Study

Modeling the Interplay of Poor Inhibitor Binding and Efficient Formation of a Covalent Adduct upon the Interaction of ARS Compounds with KRASᴳ¹²ᶜ

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

Direct Ortho-Metallation of Aryl Substituted Heteroaromatic Ligands with TiCl 4 and ZrCl 4 - An Experimental and DFT Study with 2-Phenyl Indole as the Ligand.

Water-Involved Methane Selective Catalytic Oxidation by Dioxygen over Copper-Zeolites

95 results in Keywords: Reaction mechanism