Search

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

1,540

Downloads

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

933

Downloads

Theoretical and Computational Chemistry

Working Paper

Theoretical chemical reaction database construction based on quantum chemistry-aided retrosynthetic analysis

Yu Harabuchi, Satoshi Maeda

Version 1 posted 22 November 2022

621

Downloads

5

Citations

Physical Chemistry

Working Paper

Hydrogen peroxide disproportionation: time-resolved optical measurements of spectra, scattering and imaging combined with correlation analysis and simulations

Mohamed Ibrahim, Rene Nome

Version 1 posted 13 September 2021

181

Downloads

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

996

Downloads

Physical Chemistry

Working Paper

Transitory Sensitivity in Automatic Chemical Kinetic Mechanism Analysis

Matthew S. Johnson, Charles J. McGill, William H. Green

Version 2 posted 30 January 2024

427

Downloads

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

1,066

Downloads

5

Citations

Theoretical and Computational Chemistry

Working Paper

Diffusion Limited Kinetics In Reactive Systems

Matthew S. Johnson, Joy N. Mueller, Craig Daniels, Habib N. Najm, Judit Zador

Version 2 posted 02 February 2024

345

Downloads

Materials Chemistry

Working Paper

Multiscale reactive model for 1,3,5-triamino-2,4,6-trinitrobenzene inferred by reactive MD simulations and unsupervised learning

Paul Lafourcade, Jean-Bernard Maillet, Jérôme Roche, Michael Sakano, Brenden Hamilton, Alejandro Strachan

Version 1 posted 14 June 2023

135

Downloads

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

1,346

Downloads

2

Citations

Refine Search

35 results in Chemical Kinetics in Keywords: Chemical Kinetics

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

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

Theoretical chemical reaction database construction based on quantum chemistry-aided retrosynthetic analysis

Hydrogen peroxide disproportionation: time-resolved optical measurements of spectra, scattering and imaging combined with correlation analysis and simulations

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

Transitory Sensitivity in Automatic Chemical Kinetic Mechanism Analysis

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

Diffusion Limited Kinetics In Reactive Systems

Multiscale reactive model for 1,3,5-triamino-2,4,6-trinitrobenzene inferred by reactive MD simulations and unsupervised learning

A Machine Learning Based Approach to Reaction Rate Estimation

35 results in Keywords: Chemical Kinetics