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Theoretical and Computational Chemistry

Working Paper

Transition State Searching Accelerated by Deep Learning Potential

Bowen Li, Jin Xiao, Ya Gao, John Zhang, Tong Zhu

Version 1 posted 31 July 2024

486

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Chemical Engineering and Industrial Chemistry

Working Paper

Force–Field–Based Computational Study of the Thermodynamics of a Large Set of Aqueous Alkanolamine Solvents for Post–Combustion CO2 Capture

Javad Noroozi, William Smith

Version 1 posted 01 July 2021

492

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Catalysis

Working Paper

Discussion on Quartic Autocatalytic Kind of Chemical Reaction

Isaac L. Animasaun

Version 1 posted 23 April 2019

598

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Theoretical and Computational Chemistry

Working Paper

Towards Accurate Description of Chemical Reaction Energetics by Using Variational Quantum Eigensolver: A Case Study of the C2v Quasi-Reaction Pathway of Beryllium Insertion to H2 Molecule

Kenji Sugisaki, Takumi Kato, Yuichiro Minato, Koji Okuwaki, Yuji Mochizuki

Version 1 posted 25 June 2021

587

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Theoretical and Computational Chemistry

Working Paper

Accelerated Reactivity Mechanism and Interpretable Machine Learning Model of N-Sulfonylimines Towards Fast Multicomponent Reactions

Krupal P. Jethava, Jonathan A Fine, Yingqi Chen, Ahad Hossain, Gaurav Chopra

Version 1 posted 13 April 2020

766

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design

Ryan-Rhys Griffiths, Philippe Schwaller, Alpha Lee

Version 1 posted 21 November 2018

1,431

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3

Citations

Analytical Chemistry

Working Paper

Chemical Reaction Spectrum

Jianchao Lee, Jianghong Li, Qiannan Duan, Sifan Bi, Ruen Luo, Yachao Lian, Ruixing Tian, Jiayuan Chen, Guodong Ma, Fenli Liu, Yunjin Feng

Version 1 posted 23 October 2018

817

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Refine Search

7 results in chemical reaction in Keywords: chemical reaction

Transition State Searching Accelerated by Deep Learning Potential

Force–Field–Based Computational Study of the Thermodynamics of a Large Set of Aqueous Alkanolamine Solvents for Post–Combustion CO2 Capture

Discussion on Quartic Autocatalytic Kind of Chemical Reaction

Towards Accurate Description of Chemical Reaction Energetics by Using Variational Quantum Eigensolver: A Case Study of the C2v Quasi-Reaction Pathway of Beryllium Insertion to H2 Molecule

Accelerated Reactivity Mechanism and Interpretable Machine Learning Model of N-Sulfonylimines Towards Fast Multicomponent Reactions

Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design

Chemical Reaction Spectrum

7 results in Keywords: chemical reaction