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Catalysis

Working Paper

Substrate Conformation Masquerades Two different Oxidants in Aromatic C-H and C-F bond activation by Heme-dependent Tyrosine Hydroxylase

Warispreet Singh, Sonia F Santos, Shalini Yadav, Gary Black, Vera Krewald, Kshatresh Dubey

Version 1 posted 17 August 2022

188

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Theoretical and Computational Chemistry

Working Paper

Impact of warhead modulations on the covalent inhibition of SARS-CoV-2 Mpro explored by QM/MM simulations

Sergio Marti, Kemel Arafet, Alessio Lodola, Adrian Mulholland, Katarzyna Swiderek, Vicent Moliner

Version 1 posted 11 August 2021

300

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Organometallic Chemistry

Working Paper

Carbocations as Secondary Coordination Sphere Z-Type Ligands – Anion-Induced Au(I)/Au(III) Oxidation and Impact on Reactivity

Lewis Wilkins, Francois Gabbai

Version 1 posted 09 August 2019

672

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Organic Chemistry

Working Paper

Carbocationoids: a concept for controlling highly reactive cationic species

Hikaru Fujita, Daichi Shimada, Jotaro Kudo, Kazuyuki Kosha, Satoshi Kakuyama, Hiromitsu Terasaki, Munetaka Kunishima

Version 2 posted 30 January 2024

427

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Organic Chemistry

Working Paper

Uncertainty Quantification of Reactivity Scales

Jonny Proppe, Johannes Kircher

Version 2 posted 05 July 2021

412

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2

Citations

Materials Chemistry

Working Paper

Investigating Solvent-Induced Aggregation in Edge-functionalized Layered Silicate Clays via All-atom Molecular Dynamics Simulations

Eric Hill

Version 1 posted 03 November 2022

172

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1

Citations

Catalysis

Working Paper

Effects of the Y432S Cancer-Associated Variant on the Reaction Mechanism of Human DNA Polymerase κ

Yazdan Maghsoud, Arkanil Roy, Emmett M. Leddin, G. Andrés Cisneros

Version 1 posted 28 February 2024

130

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Catalysis

Working Paper

Gold-catalysed Heck Reactions: Fact or Fiction?

Peter H. M. Budzelaar, Manfred Bochmann, Martina Landrini, Luca Rocchigiani

Version 1 posted 10 January 2024

746

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1

Citations

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8 results in non-MEP, TRIR, TRUV, MD, IRC, carbocations in Keywords: non-MEP, TRIR, TRUV, MD, IRC, carbocations

Substrate Conformation Masquerades Two different Oxidants in Aromatic C-H and C-F bond activation by Heme-dependent Tyrosine Hydroxylase

Impact of warhead modulations on the covalent inhibition of SARS-CoV-2 Mpro explored by QM/MM simulations

Carbocations as Secondary Coordination Sphere Z-Type Ligands – Anion-Induced Au(I)/Au(III) Oxidation and Impact on Reactivity

Carbocationoids: a concept for controlling highly reactive cationic species

Uncertainty Quantification of Reactivity Scales

Investigating Solvent-Induced Aggregation in Edge-functionalized Layered Silicate Clays via All-atom Molecular Dynamics Simulations

Effects of the Y432S Cancer-Associated Variant on the Reaction Mechanism of Human DNA Polymerase κ

Gold-catalysed Heck Reactions: Fact or Fiction?

8 results in Keywords: non-MEP, TRIR, TRUV, MD, IRC, carbocations