ConfSolv: Prediction of solute conformer free energies across a range of solvents

ConfSolv: Prediction of solute conformer free energies across a range of solvents

Predicting Gibbs free energy of solution is key to understanding solvent effects on thermodynamics and reaction rates for kinetic modelling. Accurately computing solution free energies requires enumeration and evaluation of relevant solute conformers in solution. However, even after generation of...

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Bibliographic Details
Main Authors: Pattanaik, Lagnajit, Menon, Angiras, Settels, Volker, Spiekermann, Kevin A., Tan, Zipei, Vermeire, Florence, Sandfort, Frederik, Eiden, Philipp, Green Jr, William H
Other Authors: Massachusetts Institute of Technology. Department of Chemical Engineering
Format: Article
Published: 2023
Online Access:https://hdl.handle.net/1721.1/152896

Internet

https://hdl.handle.net/1721.1/152896

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