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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

799

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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

350

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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

123

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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

370

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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

172

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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

268

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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

343

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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

1,206

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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

249

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Catalysis

Working Paper

Dynamic site-interconversion reduces the induction period of methanol-to-olefin conversion

Toyin Omojola

Version 2 posted 07 October 2024

155

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Refine Search

11 results in Reaction Dynamics in Keywords: Reaction Dynamics

The Intrinsic Barrier Width and its Role in Chemical Reactivity

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

Reaction Dynamics within a Cluster Environment

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

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

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

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

A Transferable Active-Learning Strategy for Reactive Molecular Force Fields

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

Dynamic site-interconversion reduces the induction period of methanol-to-olefin conversion

11 results in Keywords: Reaction Dynamics