Improved Description of a Coordinate Bond in the ReaxFF Reactive Force Field.

Pai, Sung Jin; Lee, Hong Woo; Han, Sang Soo.

Afiliação

Pai SJ; Computational Science Research Center , Korea Institute of Science and Technology (KIST) , Hwarangno 14-gil 5 , Seongbuk-gu , Seoul 136-791 , Republic of Korea.
Lee HW; Computational Science Research Center , Korea Institute of Science and Technology (KIST) , Hwarangno 14-gil 5 , Seongbuk-gu , Seoul 136-791 , Republic of Korea.
Han SS; Computational Science Research Center , Korea Institute of Science and Technology (KIST) , Hwarangno 14-gil 5 , Seongbuk-gu , Seoul 136-791 , Republic of Korea.

J Phys Chem Lett ; 10(22): 7293-7299, 2019 Nov 21.

Article em En | MEDLINE | ID: mdl-31709800

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article