Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals <i>via</i> correlated wavefunction methods.

Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods.

Greenwell, Chandler; McKinley, Jessica L; Zhang, Peiyu; Zeng, Qun; Sun, Guangxu; Li, Bochen; Wen, Shuhao; Beran, Gregory J O.

Afiliação

Greenwell C; Department of Chemistry , University of California , Riverside , California 92521 , USA . Email: gregory.beran@ucr.edu ; Tel: +1-951-827-7869.
McKinley JL; Department of Chemistry , University of California , Riverside , California 92521 , USA . Email: gregory.beran@ucr.edu ; Tel: +1-951-827-7869.
Zhang P; Xtalpi, Inc. , 245 Main St, 12th Floor , Cambridge , MA 02142 , USA.
Zeng Q; Xtalpi, Inc. , 245 Main St, 12th Floor , Cambridge , MA 02142 , USA.
Sun G; Xtalpi, Inc. , 245 Main St, 12th Floor , Cambridge , MA 02142 , USA.
Li B; Xtalpi, Inc. , 245 Main St, 12th Floor , Cambridge , MA 02142 , USA.
Wen S; Xtalpi, Inc. , 245 Main St, 12th Floor , Cambridge , MA 02142 , USA.
Beran GJO; Department of Chemistry , University of California , Riverside , California 92521 , USA . Email: gregory.beran@ucr.edu ; Tel: +1-951-827-7869.

Chem Sci ; 11(8): 2200-2214, 2020 Feb 28.

Article em En | MEDLINE | ID: mdl-32190277

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2020 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2020 Tipo de documento: Article