Provincial Key Lab of Great High-Performance Computational Chemistry
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The Key Lab of Great High-Performance Computational Chemistry specializes in quantum chemistry calculations. It is funded by the Project for Key Lab Construction under Department of the Science and Technology of Guizhou, the Provincial Cross-century Talent Project, a Special Fund of the Governor of Guizhou Province, and the National Natural Science Foundation. Established in 1999, it was officially approved by the Guizhou Provincial Department of Science and Technology in June 2000. In 2003 and 2012, it was assessed and accepted as a qualified lab by experts from the Department of the Science and Technology of Guizhou.

The Lab, based on large-scale, high-performance concurrent computation, conducts accurate simulation of the structure and energy properties of molecules, atomic clusters and supramolecular systems. It studies such challenging issues as the intermolecular interaction theory, the molecular and atomic cluster structure theory, biological and drug molecular design, and the electronic structure of materials. As a teaching and practice base for master’s programs in Physical Chemistry and Inorganic Chemistry at Guizhou University, the Lab has cultivated more than 50 graduate students. Eight students are currently making use of the lab as a major component of their courses of study.

The director of the Lab is Professor Wang Yibo, a doctoral supervisor, who is one of the “National Outstanding Young Experts' awarded by the Ministry of Human Resources and Social Security. He is one of experts directly guided by the Organization Department of the CPC Central Committee and is one of the first batch of core experts in Guizhou Province. The Lab has six researchers including three professors and three associate professors. Additionally, the Lab has invited renowned scholars as visiting professors: Pan Yugang of Boston University, Wu Yundong of Chinese Academy of Sciences and Peking University, Tao Fuming of the University of California, and Lin Zhenyang of the Hong Kong University of Science and Technology.

The Lab has 32 dual-channel (Dell PowerEdge R720) and 80 single-channel computing nodes which are connected through a 10-Gigabit high-speed switchboard. The theoretical peak of total computing power exceeds 11,000 GFlops. The Lab has adopted general-purpose quantum chemistry software and drug molecule design software such as Gaussian, Molpro, Q-Chem, Turbomole, ORCA, PSI4, PQS, CFour, GAMESS, ADF and other general-purpose quantum chemistry software and Tripos SYBYL drug molecule design software.

The Lab has undertaken and participated in more than 20 projects funded by the National Natural Science Foundation, the National Education Committee, and provincial scientific funds. Additionally, it has participated in research projects funded by NATO International Cooperation Science Fund and Hong Kong Research Grants Council.  It has won one first-prize, one second-prize and three third-prize awards for scientific and technological progress in Guizhou Province.

The Lab has published dozens of academic papers in widely recognized academic journals including J. Am. Chem. Soc., J. Chem. Phys., Chem. Eur. J., J. Phys. Chem., Chem. Phys. Letter, Science China, Chinese Science Bulletin and Acta Chimica Sinica. Papers published since 2000 have been quoted more than 560 times by the American Scientific Citation Index SCI. Some have been cited 167 times for a single paper, and some cited in academic monographs and textbooks at home and abroad.

The Lab has developed the Internet-based GHCPC remote computing system. The front-end of the system was independently designed and developed by the Lab while the back-end was an internationally renowned program improved and optimized by the Lab, on which basis the Lab opened the first domestic GHPCC remote calculation site ( dedicated to large-scale chemical calculations. It has provided free quantum chemistry computing services for universities and the Chinese Academy of Sciences. The Lab has become a popular and influential professional website in the chemical industry in China, with more than 42,000 quantum chemistry calculations conducted for more than 67,000 users between 1997 and 2012. Its users come from more than 100 institutions of higher learning and scientific research such as Peking University, Tsinghua University, Zhejiang University, Hong Kong University of Science and Technology, Hong Kong City University and the Chinese Academy of Sciences. The Lab has made contributions to the study of quantum chemistry and professional training in China.

A Directory of representative papers

01. Supramolecular Interactions between Fullerenes and Porphyrins
      Yi-Bo Wang and Zhenyang Lin,
      J. Am. Chem. Soc., Comm. 125, 6072-6074, 2003

02. The Nature of the Noncovalent Interactions between Benzene and C60 Fullerene
      Ming-Ming Li, Yi-Bo Wang, Yu Zhang and Weizhou Wang
      Journal of Physical Chemistry, 120(28), 5766-5772, 2016

03. Noncovalent π•••π interaction between graphene and aromatic molecule: Structure, energy, and nature
      Weizhou Wang, Yu Zhang and Yi-Bo Wang
      The Journal of Chemical Physics, 140, 094302, 2014

04. The benzene ... naphthalene complex: A more challenging system than the benzene dimer for newly developed computational methods
      Weizhou Wang, Tao Sun, Yu Zhang and Yi-Bo Wang
      Journal of Chemical Physics, 143(11), 114312, 2015

05. Benchmark calculations of the adsorption of aromatic molecules on graphene
      Weizhou Wang, Tao Sun, Yu Zhang and Yi-Bo Wang
      Journal of Computational Chemistry, 36(23), 1763-1771, 2015

06. Advanced Quantum Chemistry Ab Initio Study of Intermolecular Interactions Between H2S and H2O
      Wang Yibo, Science China Series B 25(7), 673-682, 1995
      Science China Series B 25(7), 673-682, 1995

07. Accurate Ab Initio Calculation of Hydrogen Bonds and Their Application in Hydrogen Bonding Between HF, H2O, and NH3 Molecules
      Wang Yibo, Tao Fuming, Pan Yigang
      Science China Chemistry Series B 25(10), 1016-1025, 1995

08. Quantum chemistry ab initio study of the molecular electrostatic potential of C60
      Wang Yibo
      Chinese Science Bulletin 40(2), 131-134, 1995

09. Quantum chemistry ab initio study of the molecular electrostatic potential of C120
      Wang Yibo
      Chinese Science Bulletin 41(2), 190-191, 1996

10. Quantum chemistry ab initio study of the molecular electrostatic potential of C70
      Wang Yibo
      Chinese Science Bulletin 42(1), 41-44, 1997

Address: No. 2708 Huaxi Avenue, North Campus of Guizhou University, Guiyang City, Guizhou Province
Postal Code: 550025