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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

759

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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

785

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2

Citations

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

595

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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

702

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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

841

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Theoretical and Computational Chemistry

Working Paper

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

154

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Physical Chemistry

Working Paper

Concvar: A computer program for simulating concentration variation of complex chemical reactions

Tian Lu

Version 2 posted 01 February 2022

645

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2

Citations

Physical Chemistry

Working Paper

Species Selection for Automatic Chemical Kinetic Mechanism Generation

Matthew S. Johnson, Hao-Wei Pang, Mengjie Liu, William H. Green

Version 2 posted 30 January 2024

308

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2

Citations

Physical Chemistry

Working Paper

ReactionMechanismSimulator.jl: A Modern Approach to Chemical Kinetic Mechanism Simulation and Analysis

Matthew S. Johnson, Hao-Wei Pang, A. Mark Payne, William H. Green

Version 2 posted 12 January 2024

905

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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

548

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5

Citations

Refine Search

32 results in Chemical kinetics in Keywords: Chemical kinetics

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

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

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

Machine Learning Dynamic Correlation in Chemical Kinetics

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

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

Concvar: A computer program for simulating concentration variation of complex chemical reactions

Species Selection for Automatic Chemical Kinetic Mechanism Generation

ReactionMechanismSimulator.jl: A Modern Approach to Chemical Kinetic Mechanism Simulation and Analysis

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

32 results in Keywords: Chemical kinetics