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3 results in Keywords: Reaction Energy

Theoretical and Computational Chemistry

Electronic Structure Benchmark Calculations of Inorganic and Biochemical Carboxylation Reactions

Oscar A. Douglas-Gallardo, David A. Sáez, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez

Version 2 posted 31 December 2018

910

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Theoretical and Computational Chemistry

Cheap turns superior: A linear regression-based correction method to reaction energy from DFT

Surajit Nandi, Jonas Busk, Peter Bjørn Jørgensen, Tejs Vegge, Arghya Bhowmik

Version 1 posted 15 June 2022

406

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Theoretical and Computational Chemistry

Machine Learning Based Density Functional Method for Chemical Reactions I: Organic Reactions

Jin Xiao, Yingfeng Zhang, Bowen Li, Han Wang, John Z.H. Zhang, Tong Zhu

Version 1 posted 20 December 2024

52

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