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Catalysis

Working Paper

Unraveling the nature of adsorbed isobutene in H-SSZ-13 with operando simulations at the top of Jacob’s ladder

Massimo Bocus, Sander Vandenhaute, Veronique Van Speybroeck

Version 1 posted 10 July 2024

322

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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

891

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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

220

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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

462

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Theoretical and Computational Chemistry

Working Paper

An atomic radii set and Generalized Born implicit solvation model trained using explicit water solvation free energy data

Yuzhang Wang, Chuan Tian, Jorge Pincay, Carlos Simmerling

Version 1 posted 10 June 2024

133

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Organic Chemistry

Working Paper

Uncertainty Quantification of Reactivity Scales

Jonny Proppe, Johannes Kircher

Version 2 posted 05 July 2021

452

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2

Citations

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

713

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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

349

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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

244

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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

224

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1

Citations

Refine Search

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

Unraveling the nature of adsorbed isobutene in H-SSZ-13 with operando simulations at the top of Jacob’s ladder

Gold-catalysed Heck Reactions: Fact or Fiction?

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

Carbocationoids: a concept for controlling highly reactive cationic species

An atomic radii set and Generalized Born implicit solvation model trained using explicit water solvation free energy data

Uncertainty Quantification of Reactivity Scales

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

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

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

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

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