載入...

A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations

In a previous work [Pan et al., Molecules 23, 2500 (2018)], a charge projection scheme was reported, where outer molecular mechanical (MM) charges [>10 Å from the quantum mechanical (QM) region] were projected onto the electrostatic potential (ESP) grid of the QM region to accurately and efficien...

全面介紹

Na minha lista:
書目詳細資料
發表在:J Chem Phys
Main Authors: Pan, Xiaoliang, Nam, Kwangho, Epifanovsky, Evgeny, Simmonett, Andrew C., Rosta, Edina, Shao, Yihan
格式: Artigo
語言:Inglês
出版: AIP Publishing LLC 2021
主題:
在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC7808763/
https://ncbi.nlm.nih.gov/pubmed/33445891
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0038120
標簽: 添加標簽
沒有標簽, 成為第一個標記此記錄!