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Theoretical and Computational Chemistry

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Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free junChS-F12 Model Chemistry

Vincenzo Barone, Jacopo Lupi, Zoi Salta, Nicola Tasinato

Version 1 posted 08 May 2023

147

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Theoretical and Computational Chemistry

Working Paper

Sooting tendencies of terpenes and hydrogenated terpenes as sustainable transportation biofuels

Junqing Zhu, Juan V. Alegre-Requena, Patrick Cherry, Dominic Curtis, Benjamin G. Harvey, Mohamed A. Jabed, Seonah Kim, Charles S. McEnally, Lisa D. Pfefferle, Josanne-Dee Woodroffe

Version 1 posted 04 March 2022

317

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1

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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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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

781

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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

778

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1

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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

925

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5

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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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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

712

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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

1,209

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Physical Chemistry

Working Paper

Ideal Gas Reference for Association and Dissociation Reactions: I. Basic Concepts

Tobias Binninger, Adrian Heinritz, Rhiyaad Mohamed

Version 1 posted 12 October 2021

211

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30 results in chemical kinetics in Keywords: chemical kinetics

Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free junChS-F12 Model Chemistry

Sooting tendencies of terpenes and hydrogenated terpenes as sustainable transportation biofuels

Machine Learning Dynamic Correlation in Chemical Kinetics

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

The RMG Database for Chemical Property Prediction

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

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

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

Ideal Gas Reference for Association and Dissociation Reactions: I. Basic Concepts

30 results in Keywords: chemical kinetics