Shuhua Li

Dr. Shuhua Li

Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China

Research Focus & Metrics

Academic Career Length

32Years (1995-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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23 February 2007 in The Journal of Physical Chemistry A
Verified
Journal Article
Closed access
WLWei Li
Wei Li
SLShuhua Li
Shuhua Li
YJYuansheng Jiang
Yuansheng Jiang

30 May 2008 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
BZBo Zheng
Bo Zheng
HDHao Dong
Hao Dong
JBJunfeng Bai
Junfeng Bai
YLYizhi Li
Yizhi Li
SLShuhua Li
Shuhua Li
MSManfred Scheer
Manfred Scheer

18 September 2009 in The Journal of Chemical Physics
Verified
Journal Article
Closed access
WLWei Li
Wei Li
PPPiotr Piecuch
Piotr Piecuch
JGJeffrey R. Gour
Jeffrey R. Gour
SLShuhua Li
Shuhua Li
The linear scaling local correlation approach, termed “cluster-in-molecule” (CIM), is extended to the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with singles, doubles, and noniterative triples, including CCSD(T) and the completely renormalized CR-CC(2,3) approach. The resulting CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) methods are characterized by (i) the linear scaling of the CPU time with the system size, (ii) the use of orthonormal orbitals in the CC subsystem calculations, (iii) the natural parallelism, (iv) the high computational efficiency, enabling calculations for much larger systems and at higher levels of CC theory than previously possible, and (v) the purely noniterative character of local triples corrections. By comparing the results of the canonical and CIM-CC calculations for normal alkanes and water clusters, it is shown that the CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) approaches accurately reproduce the corresponding canonical CC correlation and relative energies, while offering savings in the computer effort by orders of magnitude.

23 April 2005 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
SLShuhua Li
Shuhua Li
WLWei Li
Wei Li
TFTao Fang
Tao Fang

26 November 2001 in Journal of Computational Chemistry
Verified
Journal Article
Closed access
PDF file
SLShuhua Li
Shuhua Li
JMJing Ma
Jing Ma
YJYuansheng Jiang
Yuansheng Jiang

8 April 2016 in Angewandte Chemie International Edition
Verified
Journal Article
Closed access
PDF file
GWGuoqiang Wang
Guoqiang Wang
HZHonglin Zhang
Honglin Zhang
JZJiyang Zhao
Jiyang Zhao
WLWei Li
Wei Li
JCJia Cao
Jia Cao
SLShuhua Li
Shuhua Li