DFT-Machine Learning Approach for Accurate Prediction of p<i>K</i><sub>a</sub>.

Lawler, Robin; Liu, Yao-Hao; Majaya, Nessa; Allam, Omar; Ju, Hyunchul; Kim, Jin Young; Jang, Seung Soon

DFT-Machine Learning Approach for Accurate Prediction of pK_a.

Lawler, Robin; Liu, Yao-Hao; Majaya, Nessa; Allam, Omar; Ju, Hyunchul; Kim, Jin Young; Jang, Seung Soon.

Afiliação

Lawler R; School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0245, United States.
Liu YH; School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States.
Majaya N; School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0245, United States.
Allam O; School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0245, United States.
Ju H; School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0245, United States.
Kim JY; G. W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States.
Jang SS; Department of Mechanical Engineering, Inha University, 100 Inha-ro, Michuhol-gu, Incheon, 22212, Republic of Korea.

J Phys Chem A ; 125(39): 8712-8722, 2021 Oct 07.

Article em En | MEDLINE | ID: mdl-34554744

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Ano de publicação: 2021 Tipo de documento: Article

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Ano de publicação: 2021 Tipo de documento: Article