A fragmentation approach to quantum calculation of large molecular systems

Ye Mei; Xiao He; Changge Ji; Dawei Zhang; John Z.H. Zhang

A fragmentation approach to quantum calculation of large molecular systems

Ye Mei, Xiao He, Changge Ji, Dawei Zhang, John Z.H. Zhang

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

Fragmentation method has opened a new door for the development of quantum mechanical methods and their applications to large molecules. In the past decade, we have evidenced much progress in this field, and this development is believed to be continued in the future. This article provides a brief overview on the recent development of fragmentation-based methods for electron structure calculation of large molecular systems, with highlight on contribution by researchers from China in this field.

Original language	English (US)
Pages (from-to)	1058-1064
Number of pages	7
Journal	Progress in Chemistry
Volume	24
Issue number	6
State	Published - Jun 2012

Keywords

Conjugate caps
Electron density
Electrostatic embedding
Fragment energies
Molecular caps
Molecular fragment

ASJC Scopus subject areas

General Chemistry

Cite this

@article{06101da363fb4059a9fdd3722188ad72,

title = "A fragmentation approach to quantum calculation of large molecular systems",

abstract = "Fragmentation method has opened a new door for the development of quantum mechanical methods and their applications to large molecules. In the past decade, we have evidenced much progress in this field, and this development is believed to be continued in the future. This article provides a brief overview on the recent development of fragmentation-based methods for electron structure calculation of large molecular systems, with highlight on contribution by researchers from China in this field.",

keywords = "Conjugate caps, Electron density, Electrostatic embedding, Fragment energies, Molecular caps, Molecular fragment",

author = "Ye Mei and Xiao He and Changge Ji and Dawei Zhang and Zhang, {John Z.H.}",

year = "2012",

month = jun,

language = "English (US)",

volume = "24",

pages = "1058--1064",

journal = "Progress in Chemistry",

issn = "1005-281X",

publisher = "Chinese Academy of Sciences",

number = "6",

}

TY - JOUR

T1 - A fragmentation approach to quantum calculation of large molecular systems

AU - Mei, Ye

AU - He, Xiao

AU - Ji, Changge

AU - Zhang, Dawei

AU - Zhang, John Z.H.

PY - 2012/6

Y1 - 2012/6

N2 - Fragmentation method has opened a new door for the development of quantum mechanical methods and their applications to large molecules. In the past decade, we have evidenced much progress in this field, and this development is believed to be continued in the future. This article provides a brief overview on the recent development of fragmentation-based methods for electron structure calculation of large molecular systems, with highlight on contribution by researchers from China in this field.

AB - Fragmentation method has opened a new door for the development of quantum mechanical methods and their applications to large molecules. In the past decade, we have evidenced much progress in this field, and this development is believed to be continued in the future. This article provides a brief overview on the recent development of fragmentation-based methods for electron structure calculation of large molecular systems, with highlight on contribution by researchers from China in this field.

KW - Conjugate caps

KW - Electron density

KW - Electrostatic embedding

KW - Fragment energies

KW - Molecular caps

KW - Molecular fragment

UR - http://www.scopus.com/inward/record.url?scp=84866178196&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84866178196&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:84866178196

SN - 1005-281X

VL - 24

SP - 1058

EP - 1064

JO - Progress in Chemistry

JF - Progress in Chemistry

IS - 6

ER -

A fragmentation approach to quantum calculation of large molecular systems

Abstract

Keywords

ASJC Scopus subject areas

Other files and links

Fingerprint

Cite this