An Efficient Way to Model Complex Iron Carbides: A Benchmark Study of DFTB2 against DFT.

Bai, Jiawei; Liu, Xingchen; Guo, Wenping; Lei, Tingyu; Teng, Botao; Xiang, Hongwei; Wen, Xiaodong

Bai, Jiawei; Liu, Xingchen; Guo, Wenping; Lei, Tingyu; Teng, Botao; Xiang, Hongwei; Wen, Xiaodong.

Afiliação

Bai J; State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China.
Liu X; University of Chinese Academy of Sciences, Beijing 100049, China.
Guo W; National Energy Center for Coal to Liquids, Synfuels China Co., Ltd., Beijing 101400, China.
Lei T; State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China.
Teng B; University of Chinese Academy of Sciences, Beijing 100049, China.
Xiang H; National Energy Center for Coal to Liquids, Synfuels China Co., Ltd., Beijing 101400, China.
Wen X; State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China.

J Phys Chem A ; 127(9): 2071-2080, 2023 Mar 09.

Article em En | MEDLINE | ID: mdl-36849363

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: J Phys Chem A Assunto da revista: QUIMICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: China

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