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Theoretical and Computational Chemistry

Working Paper

Intramolecular proton transfer reaction dynamics using machine learned ab initio potential energy surfaces

Shampa Raghunathan

Version 2 posted 05 July 2021

376

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Theoretical and Computational Chemistry

Working Paper

A Transferable Active-Learning Strategy for Reactive Molecular Force Fields

Tom Young, Tristan Johnston-Wood, Volker Deringer, Fernanda Duarte

Version 2 posted 21 April 2021

1,232

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Theoretical and Computational Chemistry

Working Paper

Collisional Dynamics Simulations Revealing Fragmentation Properties of Zn(II)-Bound Poly-Peptide

Abdul Malik, Laurence A. Angel, Riccardo Spezia, William L. Hase

Version 1 posted 04 May 2020

349

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Physical Chemistry

Working Paper

Photodissociation of Iso-Propoxy (I-C3H7O) Radical at 248 Nm

Erin Sullivan, Steven Saric, Daniel Neumark

Version 1 posted 08 May 2020

357

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Physical Chemistry

Working Paper

The Effect of Zero-Point Energy in Simulating Organic Reactions with Post-Transition State Bifurcation

Matthew Tremblay, Zhongyue John Yang

Version 1 posted 25 October 2021

266

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Physical Chemistry

Working Paper

Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path

Zhi-Xin Qin, Matthew Tremblay, Xin Hong, Zhongyue Yang

Version 1 posted 23 September 2021

276

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Organic Chemistry

Working Paper

The Intrinsic Barrier Width and its Role in Chemical Reactivity

Guanqi Qiu, Peter Richard Schreiner

Version 1 posted 03 May 2023

822

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Physical Chemistry

Review

Reaction Dynamics within a Cluster Environment

Marc Briant, Jean-Michel Mestdagh, Marc-André Gaveau, Lionel Poisson

Version 1 posted 24 March 2022

132

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Catalysis

Working Paper

Temporal Analysis of Products (TAP) Reactor Study of the Dynamics of CO2 Interaction with a Ru/g-Al2O3 Supported Catalyst II: Interaction Strength, Formation of Intermediates and Oxygen Exchange

Corinna Fauth, Ali M. Abdel-Mageed, R. Jürgen Behm

Version 1 posted 14 May 2024

113

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Theoretical and Computational Chemistry

Working Paper

Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions

Ching Ching Lam, Jonathan M. Goodman

Version 1 posted 19 June 2023

179

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11 results in Reaction dynamics in Keywords: Reaction dynamics

Intramolecular proton transfer reaction dynamics using machine learned ab initio potential energy surfaces

A Transferable Active-Learning Strategy for Reactive Molecular Force Fields

Collisional Dynamics Simulations Revealing Fragmentation Properties of Zn(II)-Bound Poly-Peptide

Photodissociation of Iso-Propoxy (I-C3H7O) Radical at 248 Nm

The Effect of Zero-Point Energy in Simulating Organic Reactions with Post-Transition State Bifurcation

Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path

The Intrinsic Barrier Width and its Role in Chemical Reactivity

Reaction Dynamics within a Cluster Environment

Temporal Analysis of Products (TAP) Reactor Study of the Dynamics of CO2 Interaction with a Ru/g-Al2O3 Supported Catalyst II: Interaction Strength, Formation of Intermediates and Oxygen Exchange

Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions

11 results in Keywords: Reaction dynamics