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Theoretical and Computational Chemistry

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

Nathan Harms, Carl Underkoffler, Richard West

Version 2 posted 07 December 2020

762

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2

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Theoretical and Computational Chemistry

Working Paper

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

Riccardo Spezia, Hichem Dammak

Version 2 posted 04 September 2019

755

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Analytical Chemistry

Working Paper

Kinetics of Formic Acid Decomposition in Subcritical and Supercritical Water - A Raman Spectroscopic Study

Brian Pinkard, David Gorman, Elizabeth Rasmussen, John Kramlich, Per G. Reinhall, Igor V. Novosselov

Version 1 posted 06 February 2019

711

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Earth, Space, and Environmental Chemistry

Working Paper

Thermal Decomposition Kinetics of Glyphosate (GP) and its Metabolite Aminomethylphosphonic Acid (AMPA)

Milad Narimani, Gabriel da Silva

Version 2 posted 25 November 2019

1,208

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Physical Chemistry

Working Paper

The Shape of Water in Zeolites and Its Impact on Epoxidation Catalysis

Daniel Bregante, Matthew Chan, Jun Zhi Tan, E. Zeynep Ayla, Christopher P. Nicholas, Diwakar Shukla, David Flaherty

Version 1 posted 26 November 2020

1,421

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Dynamic Correlation in Chemical Kinetics

Changhae Andrew Kim, Nathan D. Ricke, Troy Van Voorhis

Version 2 posted 06 August 2021

677

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Analytical Chemistry

Working Paper

Online HPLC Analysis of Buchwald-Hartwig Aminations from Within an Inert Environment

Thomas C. Malig, Lars P. E. Yunker, Sebastian Steiner, Jason E. Hein

Version 1 posted 18 August 2020

488

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Theoretical and Computational Chemistry

Working Paper

A Machine Learning Based Approach to Reaction Rate Estimation

Matthew S. Johnson, William H. Green

Version 2 posted 18 December 2023

1,033

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2

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Physical Chemistry

Working Paper

Automated Reaction Kinetics and Network Exploration (Arkane): A Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software

Alon Grinberg Dana, Matthew Johnson, Joshua Allen, Sandeep Sharma, Sumathy Raman, Mengjie Liu, Connie Gao, Colin Grambow, Mark Goldman, Duminda Ranasinghe, Ryan Gillis, Allen Mark Payne, Yi-Pei Li, Enoch Dames, Zachary Buras, Nick Vandewiele, Nathan Yee, Shamel Merchant, Beat Buesser, Caleb Class, Franklin Goldsmith, Richard West, William Green

Version 1 posted 22 July 2022

924

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5

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Physical Chemistry

Working Paper

The RMG Database for Chemical Property Prediction

Matthew S. Johnson, Xiaorui Dong, Alon Grinberg Dana, Yunsie Chung, David Farina, Ryan J. Gillis, Mengjie Liu, Nathan W. Yee, Katrin Blondal, Emily Mazeau, Colin Grambow, A. Mark Payne, Kevin Spiekermann, Hao-Wei Pang, C. Franklin Goldsmith, Richard H. West, William H. Green

Version 1 posted 22 July 2022

777

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1

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Refine Search

30 results in Chemical kinetics in Keywords: Chemical kinetics

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

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

Kinetics of Formic Acid Decomposition in Subcritical and Supercritical Water - A Raman Spectroscopic Study

Thermal Decomposition Kinetics of Glyphosate (GP) and its Metabolite Aminomethylphosphonic Acid (AMPA)

The Shape of Water in Zeolites and Its Impact on Epoxidation Catalysis

Machine Learning Dynamic Correlation in Chemical Kinetics

Online HPLC Analysis of Buchwald-Hartwig Aminations from Within an Inert Environment

A Machine Learning Based Approach to Reaction Rate Estimation

Automated Reaction Kinetics and Network Exploration (Arkane): A Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software

The RMG Database for Chemical Property Prediction

30 results in Keywords: Chemical kinetics