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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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Catalysis

Working Paper

Computational Insights into the Mechanism of the Selective Catalytic Reduction of NOx: Fe- Versus Cu-Doped Zeolite Catalysts

Julian Rudolph, Christoph R. Jacob

Version 2 posted 04 March 2019

1,193

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Theoretical and Computational Chemistry

Working Paper

Complementary Base Lowers the Barrier in SuFEx Click Chemistry for Primary Amine Nucleophiles

Jan-Niclas Luy, Ralf Tonner

Version 1 posted 05 October 2020

462

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Theoretical and Computational Chemistry

Working Paper

Computational Study of Tandem C-C Coupling and C-H Activation Reaction of a Flexible Substrate

Davuluri Yogeswara Rao, Anakuthil Anoop

Version 1 posted 06 May 2019

441

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Physical Chemistry

Working Paper

Monitoring Polymer-Assisted Mechanochemical Cocrystallisation Through in Situ X-Ray Powder Diffraction

Luzia S. Germann, Sebastian T. Emmerling, Manuel Wilke, Robert E. Dinnebier, Mariarosa Moneghini, Dritan Hasa

Version 1 posted 19 March 2020

452

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Catalysis

Working Paper

Mechanism of Pd/Senphos-Catalyzed trans-Hydroboration of 1,3-Enynes: Experimental and Computational Evidence in Support of the Unusual Outer-Sphere Oxidative Addition Pathway

Yuanzhe Zhang, Ziyong Wang, Walid Lamine, Senmiao Xu, Bo Li, Anna Chrostowska, Karinne Miqueu, Shih-Yuan Liu

Version 1 posted 06 October 2022

412

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1

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Theoretical and Computational Chemistry

Working Paper

Theoretical Investigation of the Mechanism of the Hock rearrangement with InCl3 as Catalyst

Agathe Fayet, Sophie Bourcier, Nicolas Casaretto, Bastien Nay, Gilles Frison

Version 3 posted 05 April 2023

565

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Inorganic Chemistry

Working Paper

Sterically Stabilized End-On Superoxocopper(II) Complexes and Mechanistic Insights Into Their Reactivity With O-H, N-H and C-H Substrates.

Sebastian Quek, Suman Debnath, Shoba Laxmi, Maurice van Gastel, Jason England

Version 1 posted 27 July 2021

436

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Catalysis

Working Paper

Carboxylate catalyzed isomerization of β,γ-unsaturated NAC thioesters

Saara Riuttamäki, Gergely Laczko, Adam Madarasz, Tamas Földes, Imre Papai, Anton Bannykh, Petri Pihko

Version 1 posted 01 April 2022

249

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Catalysis

Working Paper

Highly efficient water oxidation via a bimolecular reaction mechanism on rutile structured mixed-metal oxyfluorides

Zahra Gohari-Bajestani, Xiao Wang, Amandine Guiet, Romain Moury, Jean-Marc Grenèche, Annie Hémon-Ribaud, Yuxuan Zhang, Daniel Chartrand, Vincent Maisonneuve, Ali Seifitokaldani, Nikolay Kornienko, Jérôme Lhoste

Version 1 posted 26 October 2021

386

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Refine Search

95 results in Reaction Mechanism in Keywords: Reaction Mechanism

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

Computational Insights into the Mechanism of the Selective Catalytic Reduction of NOx: Fe- Versus Cu-Doped Zeolite Catalysts

Complementary Base Lowers the Barrier in SuFEx Click Chemistry for Primary Amine Nucleophiles

Computational Study of Tandem C-C Coupling and C-H Activation Reaction of a Flexible Substrate

Monitoring Polymer-Assisted Mechanochemical Cocrystallisation Through in Situ X-Ray Powder Diffraction

Mechanism of Pd/Senphos-Catalyzed trans-Hydroboration of 1,3-Enynes: Experimental and Computational Evidence in Support of the Unusual Outer-Sphere Oxidative Addition Pathway

Theoretical Investigation of the Mechanism of the Hock rearrangement with InCl3 as Catalyst

Sterically Stabilized End-On Superoxocopper(II) Complexes and Mechanistic Insights Into Their Reactivity With O-H, N-H and C-H Substrates.

Carboxylate catalyzed isomerization of β,γ-unsaturated NAC thioesters

Highly efficient water oxidation via a bimolecular reaction mechanism on rutile structured mixed-metal oxyfluorides

95 results in Keywords: Reaction Mechanism