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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

755

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1

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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

1,426

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3

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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

479

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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

808

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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

575

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Catalysis

Working Paper

Discussion on Quartic Autocatalytic Kind of Chemical Reaction

Isaac L. Animasaun

Version 1 posted 23 April 2019

589

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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

380

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Refine Search

7 results in Chemical reaction in Keywords: Chemical reaction

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

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

Chemical Reaction Spectrum

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

Discussion on Quartic Autocatalytic Kind of Chemical Reaction

Transition State Searching Accelerated by Deep Learning Potential

7 results in Keywords: Chemical reaction