ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents.

Pattanaik, Lagnajit; Menon, Angiras; Settels, Volker; Spiekermann, Kevin A; Tan, Zipei; Vermeire, Florence H; Sandfort, Frederik; Eiden, Philipp; Green, William H

Pattanaik, Lagnajit; Menon, Angiras; Settels, Volker; Spiekermann, Kevin A; Tan, Zipei; Vermeire, Florence H; Sandfort, Frederik; Eiden, Philipp; Green, William H.

Afiliación

Pattanaik L; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Menon A; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Settels V; BASF SE, Scientific Modeling, Group Research, Ludwigshafen am Rhein 67056, Germany.
Spiekermann KA; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Tan Z; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Vermeire FH; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Sandfort F; Department of Chemical Engineering, KU Leuven, Celestijnenlaan 200F, Leuven 3001, Belgium.
Eiden P; BASF SE, Scientific Modeling, Group Research, Ludwigshafen am Rhein 67056, Germany.
Green WH; BASF SE, Scientific Modeling, Group Research, Ludwigshafen am Rhein 67056, Germany.

J Phys Chem B ; 127(47): 10151-10170, 2023 Nov 30.

Article en En | MEDLINE | ID: mdl-37966798

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem B Asunto de la revista: QUIMICA Año: 2023 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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