Generation and benchmarking of a diverse reaction database of quantum mechanical liquid-phase activation Gibbs free energies

Physical Chemistry Chemical Physics 2026 Open access

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Authors: Lingfeng Gui, Alan Armstrong, Claire Adjiman, Fareed Bhasha Sayyed, Amparo Galindo
DOI: 10.1039/d6cp00088f
Cited by: 1
References: 52

Abstract

Many chemical reactions occur in the liquid phase, making the accurate prediction of the liquid-phase activation Gibbs free energy, Δ ≠ G ° ,L , crucial for numerous applications.

Fields of Study & Subjects

Machine Learning in Materials Science Advanced Chemical Physics Studies Protein Structure and Dynamics

Publication details

Journal / source
Physical Chemistry Chemical Physics
Publisher
Royal Society of Chemistry (RSC)
Volume
28
Issue
21
Pages
13007–13020
Publication date
1 January 2026
Language
EN