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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

774

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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

527

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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

729

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Physical Chemistry

Working Paper

Chemical Reaction Stoichiometry: A Key Link between Thermodynamics and Kinetics, and an Excel Implementation

Leslie Glasser, William Smith

Version 1 posted 15 March 2019

976

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Theoretical and Computational Chemistry

Working Paper

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

Mengjie Liu, Alon Grinberg Dana, Matthew Johnson, Mark Goldman, Agnes Jocher, A. Mark Payne, Colin Grambow, Kehang Han, Nathan Wa-Wai Yee, Emily Mazeau, Katrin Blondal, Richard West, Franklin Goldsmith, William H. Green

Version 1 posted 29 December 2020

1,486

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Theoretical and Computational Chemistry

Working Paper

A Subgraph Isomorphic Decision Tree to Predict Radical Thermochemistry with Bounded Uncertainty Estimation

Hao-Wei Pang, Xiaorui Dong, Matthew S. Johnson, William H. Green

Version 1 posted 31 January 2024

173

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Energy

Working Paper

Kinetically corrected Monte Carlo-molecular dynamics simulations of solid electrolyte interphase growth

Joseph W Abbott, Felix Hanke

Version 1 posted 13 September 2021

648

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Physical Chemistry

Working Paper

A Generalized Theory of the Chemical Kinetics from Statistical Mechanics

Benedikt Axel Brandes

Version 1 posted 26 July 2024

111

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Theoretical and Computational Chemistry

Working Paper

Efficient Neural Network Models of Chemical Kinetics Using a Latent asinh Rate Transformation

Felix Döppel, Martin Votsmeier

Version 1 posted 10 April 2023

352

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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

1,271

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34 results in chemical Kinetics in Keywords: chemical Kinetics

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

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

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

Chemical Reaction Stoichiometry: A Key Link between Thermodynamics and Kinetics, and an Excel Implementation

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

A Subgraph Isomorphic Decision Tree to Predict Radical Thermochemistry with Bounded Uncertainty Estimation

Kinetically corrected Monte Carlo-molecular dynamics simulations of solid electrolyte interphase growth

A Generalized Theory of the Chemical Kinetics from Statistical Mechanics

Efficient Neural Network Models of Chemical Kinetics Using a Latent asinh Rate Transformation

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

34 results in Keywords: chemical Kinetics