Welcome to ITCC
A Mordern Reseach Center for Theoritical Chemists
The Institute of Theoretical and Computational Chemistry (ITCC) was founded in 2002 by two founding members, Yundong Wu and Wenjian Liu. Currently, the Institute has 6 research groups and 8 faculties, including one academician of Chinese Academy of Science, two academicians of International Academy of Quantum Molecular Science, and three Cheung Kong Scholars of Ministry of Education. The research topics of the Institute cover the whole spectrum of theoretical and computational chemistry, ranging from fundamental developments to real-life applications. For instance, the achievements of the Institute in relativistic Hamiltonians, wave-function/density-functional based methods for strongly correlated electrons, time-dependent density functional methods for electronic excitations and nonadiabatic couplings, relativistic theories of nuclear magnetic resonance and nuclear spin-rotation tensors, electronic and molecular structures of materials for solar energy conversation, quantum/classical dynamics of complex systems, statistical theory of solvation effects, residual-specific protein force fields, and enhanced sampling methods have well been recognized internationally. The Institute is thus an ideal platform for the developments and applications of theoretical and computational chemistry.

Professor Wenjian Liu

Research Groups

Theoretical, Computational and Biophysical Chemistry Group
gaoYiqin Gao (高毅勤) Cheung Kong Professor
Email:   Tel:86-10-62752431
1993 B.S., Sichuan University
1996 M.S., Institute of Chemistry, CAS
2001 Ph.D., California Institute of Technology
2001-2002 Postdoctoral Fellow, California Institute of Technology
2002-2004 Postdoctoral Fellow, Harvard University
2004-2010 Assistant Professor, Texas A&M University
2010-present Professor, Peking University
Research Interests: Our research is focused on fascinating topics in the area of biophysical chemistry such as bio-macromolecule conformation, the mechanism of enzyme catalysis and the solvation effect in chemical reactions. To investigate them, we develop our own theoretical and computational methods.
Group website:

Theoretical and Computational Materials Chemistry Group
jiangHong Jiang (蒋鸿) Associate Professor
Email:   Tel:86-10-62751708
1998 B.S., Peking University
2003 Ph.D., Peking University
2001-2004 Research Associate, Duke University
2004-2006 Postdoctoral Fellow, J.W.Goethe-Universität Frankfurt am Main, Germany
2006-2008 Postdoctoral Fellow, Fritz-Haber-Institut der MPG, Germany
2009-present Associate Professor, Peking University
Research Interests: First-principles many-body theory methods based on Green's function: GW and beyond. Advanced density functional theory. Electronic properties of materials for solar energy converstion. Molecular magnetic materials. Surface chemistry and catalysis of transition-metals and oxides.
Group website:

Theoretical, Computational and Chemical Dynamics Group
gaoJian Liu (刘剑) Associate Professor
Email:   Tel:86-10-62759052
2000 B.S., University of Science & Technology of China
2005 Ph.D., University of Illinois at Urbana-Champaign
2005-2010 Postdoctoral Fellow, University of California, Berkeley
2010-2011 Research Associate, University of California, Berkeley
2011-2012 Research Associate, Stanford University
2012-present Associate Professor, Peking University
Research Interests: Our research is focused on theoretical and computational methods on (quantum and classical) dynamics for complex molecular systems. We then employ our theories and methods for understanding and predicting phenomena on chemical dynamics for chemical, biological, and materials systems (such as spectra, mass and energy transport coefficients, reaction rates, quantum yields, etc.).
Group website:

Relativistic Quantum Chemistry Group
gaoWenjian Liu (刘文剑) Cheung Kong Professor
Email:   Tel:86-10-62756717
1989 B.S., Shandong University
1992 M.S., Shandong University
1995 Ph.D., Peking University
1995-1997 Guest Scientist, Max-Planck Institut für Physik komplexer Systeme, Germany
1998-2001 Research Scientist, Mitarbeiter, Ruhr-Universität Bochum, Germany
2001-present Professor, Peking University
Research Interests: Developing the quasi-4-component (Q4C) and exact two-component (X2C) relativistic theories, relativistic time-dependent density func-tional theory (TD-DFT), spin-adapted open-shell TD-DFT, fragment-based linear scaling TD-DFT, and several variants of 4C and X2C the-ories for NMR parameters.
Group website:

Computational Chemistry and Drug Design Group
wuYun-dong Wu (吴云东) CAS Academician, CheungKong Professor
1981 B.S., Lanzhou University
1986 Ph.D., University of Pittsburgh
1986-1987 Postdoctoral Fellow, University of California, Los Angeles
Jan 1988–May 1988 Visiting scholar, University of Erlangen-Nürnberg, Germany
1988-1992 Research Associate, University of California, Los Angeles
1992-2010 Assistant/Associate/Full/Chair Professor, Hong Kong University of Science and Technology
2010-present CheungKong Professor, Peking University
                       Vice-Chancellor, Peking University Shenzhen Graduate School
                       Chair Professor, Peking University Shenzhen Graduate School
Research Interests: Taking advantage of an interdisciplinary perspective, such as computational chemistry, organic chemistry, biochemistry, structural biology, and bioinformatics, our research are focused on areas such as new drug design, protein-protein interactions, structure prediction of poly-peptides, mechanism of chemical reactions, and development of new theoretical models and methods.
Group website:

Quantum Chemistry Group
Weitao Yang (杨伟涛) Chair Professor
1982 B.S., Peking University
1986 Ph.D., University of North Carolina
1999-2003 Professor, Duke University
2003-present Philip Handler Professor of Chemistry, Duke University

Research Interests: Development of linear scaling DFT computational methods and new exchange-correlation functionals. Application of our linear-scaling semiempirical methods to study mechanism of enzyme reaction systems.
Group website:

International Distinctions

• Promising Scientist Award, CMOA (Centre de Mécanique Ondulatoire Appliquée) (Wenjian Liu 2001, Yiqin Gao 2014 and Jian Liu 2018)

• Pople Medal, Asia-Pacific Association of Theoretical and Computational Chemists (Wenjian Liu 2006, Yiqin Gao 2016 and Jian Liu 2019)

Fukui Medal, Asia-Pacific Association of Theoretical and Computational Chemists (Yundong Wu 2014 and Wenjian Liu 2017)

• Elected Member, International Academy of Quantum Molecular Science (Weitao Yang 2006 and Wenjian Liu 2014)

• Florida Award, in recognition to outstanding contributions to chemistry, American Chemical Society (Weitao Yang 2014)

• Keynote lecture Award, Chemical Society of Japan (Yiqin Gao 2014)

• Friedrich Wilhelm Bessel Research Award, Alexander von Humboldt Foundation (Wenjian Liu 2007)

Annual Medal, International Academy of Quantum Molecular Science (Weitao Yang 1997 and Wenjian Liu 2006)

Theoretical Chemistry Lecture

12/04/2015, "Protein Dynamics and Charge Transfer Processes in A Photoreceptor Protein", Prof. Jiali Gao, Department of Chemistry, University of Minnesota

09/10/2015, "New Insights into Amyloid Growth and Inhibition: Lessons from Kinetic Network Analysis of Computer Simulations ", Assistant Prof. Wei Han, School of Chemical Biology and Biotechnology,Peking University Shenzhen Graduate School

08/28/2015, "Application of Dissolution Dynamic Nuclear Polarization for NMR Sensitivity Enhancement in Chemistry", Prof. Christrian Hilty, Department of Chemistry, Texas A&M University

08/11/2015, "The All-Electron Electronic Structure Theory Road to Real Materials for the Right Reasons", Prof. Volker Blum, School of Engineering, Duke University

07/01/2015, "Computational Catalysis for Energy-related Applications", Prof. Qingfeng Ge, Department of Chemistry and Biochemistry, Southern Illinois University



Institute of theoretical and computational Chemistry ,
College of Chemistry and Molecular Engineering, Peking University
Yiheyuan Road #5, Haidian District
Beijing 100871, PR China

Visit Us
Subway line 4: "East Gate of Peking University" station, "C" exit. We are on the 2nd floor of CHEM Building B.