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Theoretical and Computational Chemistry

Working Paper

Towards Efficient Direct Dynamics Studies of Chemical Reactions: A Novel Matrix Completion Algorithm

Stephen Jon Quiton, Jeongmin Chae, Selin Bac, Kareesa Kron, Urbashi Mitra, Shaama Mallikarjun Sharada

Version 1 posted 04 April 2022

204

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1

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Earth, Space, and Environmental Chemistry

Working Paper

Climate Change and Sustainability

An Ideal yet Highly Accurate Model Correlating Global Average Temperature to Excess CO₂-Emissions

Roland Hermann Pawelke

Version 1 posted 14 June 2021

319

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Catalysis

Working Paper

Rate Expressions in Mean Field Microkinetic Models Incorporating Multiple Types of Active Sites

Gregory Collinge, Devyani Sharma, Jean-Sabin McEwen, Mark Saeys

Version 3 posted 05 August 2022

783

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Catalysis

Working Paper

Revisiting electrocatalytic oxygen evolution reaction microkinetics from a mathematical viewpoint: implicit rate expression, ambiguous rate constant, and confusing overpotentials

Miao Wang, Hui Kong, Jian Wang

Version 1 posted 01 November 2022

253

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Theoretical and Computational Chemistry

Working Paper

SWERN Oxidation. Transition State Theory is OK

D. Christopher Braddock, Siwoo Lee, Henry S. Rzepa

Version 1 posted 17 November 2023

171

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Theoretical and Computational Chemistry

Working Paper

Advances in Automated Transition State Theory Calculations: Improvements on the AutoTST Framework

Nathan Harms, Carl Underkoffler, Richard West

Version 2 posted 07 December 2020

766

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2

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Kinetic barrier networks reveal rate limitations in ion selective membranes

Ryan Kingsbury, Michael Baird, Junwei Zhang, Hetal Patel, Miranda Baran, Brett Helms, Eric Hoek

Version 4 posted 12 February 2024

813

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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

154

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Earth, Space, and Environmental Chemistry

Working Paper

Atmospheric Oxidation of Piperazine Initiated by OH: A Theoretical Kinetics Investigation

Zhonghua Ren, Gabriel da Silva

Version 1 posted 31 July 2019

607

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Refine Search

9 results in Transition state theory in Keywords: Transition state theory

Towards Efficient Direct Dynamics Studies of Chemical Reactions: A Novel Matrix Completion Algorithm

An Ideal yet Highly Accurate Model Correlating Global Average Temperature to Excess CO2-Emissions

Rate Expressions in Mean Field Microkinetic Models Incorporating Multiple Types of Active Sites

Revisiting electrocatalytic oxygen evolution reaction microkinetics from a mathematical viewpoint: implicit rate expression, ambiguous rate constant, and confusing overpotentials

SWERN Oxidation. Transition State Theory is OK

Advances in Automated Transition State Theory Calculations: Improvements on the AutoTST Framework

Kinetic barrier networks reveal rate limitations in ion selective membranes

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

Atmospheric Oxidation of Piperazine Initiated by OH: A Theoretical Kinetics Investigation

9 results in Keywords: Transition state theory

An Ideal yet Highly Accurate Model Correlating Global Average Temperature to Excess CO₂-Emissions