Recent developments of first-principles force fields

doi:10.1002/wcms.1282

	Recent developments of first-principles force fields
	Sun, Lei; Deng, Wei-Qiao
刊名	WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
	2017
卷号	7 期号:1
ISSN号	1759-0876
DOI	10.1002/wcms.1282
文献子类	Review
英文摘要	Molecular mechanics force fields derived from first-principles calculations represent the next generation of force fields for molecular dynamics simulations. In recent years, a large amount of first-principles force fields have been developed in the fields of physical and biological fields. Here, we review the first-principles force fields especially for simulating the adsorption of small molecules in nanoporous materials and on surfaces. We describe the latest developments in force field parameterization and application, primarily in the last 10 years. Emphasis is placed on the procedure in developing these first-principles force fields. We discuss the selections of first-principles methods and fragment models during the parameterization. As the first-principles force fields are available in a wide range of simulation packages, it is anticipated that use of these force fields will lead to new discoveries of the adsorption phenomena in nanoporous materials and on surfaces. (C) 2016 John Wiley & Sons, Ltd
WOS关键词	METAL-ORGANIC FRAMEWORKS ; MOLECULAR-DYNAMICS SIMULATIONS ; ADAPTED PERTURBATION-THEORY ; DENSITY-FUNCTIONAL THEORY ; INVESTIGATE INTERMOLECULAR INTERACTIONS ; ELECTRONEGATIVITY EQUALIZATION METHOD ; ZEOLITIC IMIDAZOLATE FRAMEWORKS ; CORRECTED DFT CALCULATIONS ; BORON-NITRIDE NANOTUBES ; DER-WAALS COMPLEXES
WOS研究方向	Chemistry ; Mathematical & Computational Biology
语种	英语
出版者	WILEY
WOS记录号	WOS:000399010400004
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/169300]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Deng, Wei-Qiao
作者单位	Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian Natl Lab Clean Energy, Dalian, Peoples R China
推荐引用方式 GB/T 7714	Sun, Lei,Deng, Wei-Qiao. Recent developments of first-principles force fields[J]. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE,2017,7(1).
APA	Sun, Lei,&Deng, Wei-Qiao.(2017).Recent developments of first-principles force fields.WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE,7(1).
MLA	Sun, Lei,et al."Recent developments of first-principles force fields".WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 7.1(2017).