Zlatko Bačić

Professor of Chemistry
Department of Chemistry
New York University

Zlatko Bačić is a Professor at the Department of Chemistry, New York University, in New York, and also a Zijiang Chair Visiting Professor at East China Normal University. He received his B.S. degree in Chemistry from the University of Zagreb, Croatia, in 1977. In the fall of the same year, he entered the graduate program in Chemistry at the University of Utah, in Salt Lake City, USA, and received his Ph.D. in theoretical chemistry there in 1981. He spent the next several years at the MPI für Strömungsforschung in Göttingen, Germany, Hebrew University of Jerusalem, the University of Chicago, and Los Alamos National Laboratory. In 1988 he joined the faculty of the NYU Chemistry Department, where he has been ever since. The focus of his research has been on the accurate treatment of molecular systems, floppy molecules and weakly bound clusters, whose properties are dominated by large quantum effects, and which exhibit strongly coupled and anharmonic large-amplitude vibrations. In recent years, his group has initiated rigorous investigations of the quantum dynamics and inelastic neutron spectroscopy of the coupled translation-rotation motions of hydrogen molecules confined inside the nanocavities of fullerenes, clathrate hydrates, and metal-organic frameworks. In recognition of his significant contributions to theoretical chemistry, he was elected a Fellow of the American Association for the Advancement of Science in 2011, and a Fellow of the American Physical Society in 2009. He was also a Fulbright Scholar and a recipient of the Camille and Henry Dreyfus Foundation Distinguished New Faculty Award.

Zexing CAO

Center for Theoretical Chemistry
State Key Laboratory for Physical Chemistry of Solid Surfaces
Department of Chemistry, Xiamen University

Zexing Cao received his Ph.D from Sichuan University with Prof. Guosen Yan in 1993. From 1999 to 2000, he worked as a Postdoctoral Fellow with Prof. MB Hall at Texas A&M University. From 2000 to 2001, he spent an AvH Fellow year with Prof. SD Peyerimhoff at Bonn University. In 2001, he became Professor at Xiamen University. His research interests cover excited state and photochemistry, theoretical catalysis, QM/MM simulation of enzymatic catalysis, and computational materials.

Jiali GAO

Professor and L.I. Smith Professor
University of Minnesota

Jiali Gao studied at Beijing University, and his professional career follows graduate work at Purdue, postdoctoral research at Harvard, and faculty positions at the State University of New York at Buffalo and the University of Minnesota and Jilin University. He is currently the Lee I. Smith Professor of Chemistry at Minnesota, and Professor of Theoretical Chemistry at Jilin University. He is a recipient of the Diract Medal from WATOC, the Albert Hofmann Centennial Prize and an IBM Faculty Fellowship.

Yiqin GAO

Changjiang Professor in Chemistry
Peking University

Yiqin Gao received B.S. from Sichuan University in 1993; M.S. from Institute of Chemistry, Chinese Academy of Sciences in 1996; and Ph.D. from Caltech in 2001 (advisor, Professor Rudolph A. Marcus). He was a Postdoctoral Research Fellow at Caltech and Harvard University from 2001 to 2004 (advisor, Professors Rudolph A. Marcus, and Martin Karplus), and an Assistant Professor, Texas A&M University from 2005 to 2010. He became a Changjiang Professor at the College of Chemistry and Molecular Engineering, Peking University in 2010 and an Investigator of BIOPIC, PKU in 2013. He has received the Keynote Lecturer award of the Japanese Chemical Society, the NSFC Outstanding Young Investigator Award, the Changjiang Scholar, the Searle Scholar, the Camille and Henry Dreyfus New Faculty Award, the Milton and Francis Clauser Prize for the Best Doctoral Thesis of Caltech and the Herbert Newby McCoy Award. He is on the editorial board of the Journal of Molecular Recognition, Interdisciplinary Sciences and Acta Chimica Sinica.


Assistant Professor
Department of Chemistry
The Hong Kong University of Science and Technology

Prof. Huang is an Assistant Professor of Chemistry at the Hong Kong University of Scientific and Technology. He obtained his Ph.D. degree from Columbia University in 2001 with Prof. Bruce Berne. He did his postdoc research at Stanford University with Profs. Michael Levitt and Vijay Pande, and joined HKUST at an assistant professor in 2010. His research is focused on developing and applying statistical mechanics based algorithms to model functional conformational changes of complex biological systems. He has published over 40 papers in top journals including 3 in Science, 1 in Nature, 5 in PNAS, and 5 in JACS.  Prof. Huang has also received a series of awards including the American Chemical Society OpenEye Outstanding Junior Faculty Award (2014); School Research Award, HKUST School of Science (2013), Hong Kong Research Grant Council Early Career Award (2013); and American Chemical Society CCG Excellence Award (2006).

Xiao HE

Associate Professor
State Key Laboratory of Precision Spectroscopy, Institute of Theoretical and Computational Science
East China Normal University

Xiao HE received B.S. in physics (2003) and M.S. in chemistry (2006) from Nanjing University and Ph.D. in chemistry (2010) from University of Florida under the supervision of Professor Kenneth Merz. He was trained as a postdoctoral researcher at University of Illinois at Urbana-Champaign (2011-2012), where his advisor was Professor So Hirata. He is currently an Associate Professor of State Key Laboratory of Precision Spectroscopy at East China Normal University.

Changge JI

Associate Professor of Chemistry
East China Normal University

Changge Ji studied chemistry and obtained his Ph.D. (2009) at Nanjing University (China). In 2010, he became associate professor at East China Normal University. His research focuses on polarizable force field, protein-ligand interaction and protein's large scale correlated motions.


Professor, Molecular Biology and Biochemistry
School of Biological Sciences
University of California, Irvine

Dr. Luo completed his doctorate in physical chemistry with a focus on computational analysis of biomolecular systems at University of Maryland at College Park in 1998. After a postdoctoral training at the University of California, San Francisco, he joined the faculty of the University of California, Irvine in 2001. Dr. Luo is a principle developer of AMBER, one of the widely used molecular modeling programs in computational biochemistry. His group has been focusing on theoretical and algorithmic developments for modeling solvation-mediated energetics and dynamics of biomolecules. In addition, they are developing new classical force field models for both reduced and all-atom representations of biomolecules with or without inclusion of electronic polarization. They also utilizing computational models to study a wide range of biomolecules important to biosynthesis, Alzheimer's disease, virology, and cancer biology. Their research and development are well received by the community with approximately 1,500 citations per year on average in the last five years. The H-index of their publications is 28.

Kenneth Merz

Director, Institute for Cyber Enabled Research (iCER)
Joseph Zichis Chair in Chemistry 
Department of Chemistry
Department of Biochemistry and Molecular Biology
Michigan State University

Kenneth Merz earned his undergraduate degree in chemistry from Washington College in Chestertown Maryland. He received his Ph.D. in chemistry from the University of Texas at Austin where he focused on computational chemistry. In August 2013, he came to Michigan State University from the University of Florida. His research interest lies in the development of theoretical and computational tools and their application to biological problems including structure and ligand based drug design, mechanistic enzymology and methodological verification and validation. He has received a number of honors including, election as an ACS Fellow, the 2010 ACS Award for Computers in Chemical and Pharmaceutical Research, election as a fellow of the American Association for the Advancement of Science and a John Simon Guggenheim Fellowship.

Pengyu REN

Associate Professor of Biomedical Engineering
William J. Murray Jr. Fellow in Engineering
The University of Texas at Austin


Professor Pengyu Ren received his B.S. in Chemical Engineering from Zhejiang University and Ph.D. in Chemical Engineering from the University of Cincinnati in 1999. He then worked with Professor Jay W. Ponder as a postdoctoral research associate in the Department of Biochemistry and Molecular Biophysics at Washington University Medical School in St. Louis. In 2005, Dr. Ren joined the department of Biomedical Engineering at the University of Texas at Austin as Assistant Professor, and was promoted to Associate Professor with tenure in 2011. He is currently the chair of BME Graduate Studies Committee, and William J. Murray Jr. Fellow in Engineering. His research focuses on computational study of biological systems at the molecular and cellular level for pharmaceutical and biomedical applications. By integrating scientific computing, chemistry, physics and biology, his group explores the fundamental molecular driving forces in chemical and biological phenomena, and designs molecules and intelligent materials for herapeutic and diagnostic purposes.

Jiushu SHAO

Changjiang Professor
College of Chemistry
Beijing Normal University

Jiushu SHAO received his B.S. degree in chemistry and M.S. in organic chemistry from Nankai University, China, in 1983 and 1986, respectively. He earned a Ph.D. in theoretical chemistry from University of Ulm, Germany, in 1992. He was a professor at Chinese Academy of Sciences for 2001-2006. He then joined Beijing Normal University as Changjiang Professor in 2006. His research Interests focus on quantum dynamics of dissipative systems, semiclassical approximations, control of quantum states, chiral symmetry breaking, and spectroscopy.

Zhigang SHUAI

Department of Chemistry
Tsinghua University

Zhigang Shuai received his B.Sc. degree in physics from Sun Yat-sen University, Guangzhou, in 1983, and Ph.D. degree in theoretical physics from Fudan University, Shanghai, in 1989. He accepted a full professor position sponsored by the “Hundred-Talent Program” in 2000 in the Institute of Chemistry of the Chinese Academy of Sciences in Beijing after working at the Laboratory of Chemistry for Novel Materials, University of Mons, Belgium. He moved to Tsinghua University as a Changjiang Scholar Professor in 2008. His interests cover modeling electronic processes in organic optoelectronic materials. He has authored/co-authored more than 280 papers with h-factor 48. He received the prestigious “National Outstanding Young Science Fund” from the National Natural Science Foundation of China in 2004. He was elected as Member of the International Academy of Quantum Molecular Science (2008), Fellow of the Royal Society of Chemistry (2009), Foreign Member of the Academy of Europe (2011), and Foreign Member of the Royal Academy of Belgium (2013). He received the Chinese Chemical Society AkzoNobel Chemical Sciences Award (2012).

Mark Tuckerman

Department of Chemistry
Courant Institute of Mathematical Sciences
New York University

Mark Tuckerman obtained his B.S. in physics from the University of California at Berkeley in 1986 and his Ph.D. from Columbia University in 1993, working in the group of Bruce J. Berne.  From 1993-1994, he held an IBM postdoctoral fellowship at the IBM Forschungslaboratorium in Rüschlikon, Switzerland in the computational physics group of Michele Parrinello.  From 1995-1996, he held an NSF postdoctoral fellowship in Advanced Scientific Computing at the University of Pennsylvania in the group of Michael L. Klein.  He is currently Professor of Chemistry and Mathematics at New York University.   His research interests include the use of theoretical and computational chemistry techniques to study reactions in solution and on surfaces and the development of enhanced sampling tools for predicting the conformational equilibria of complex molecules and the exploration of polymorphism in molecular crystals.  Honors and awards include the Friedrich Wilhelm Bessel Research Award from the Alexander von Humboldt Foundation, the Camille Dreyfus Teacher-Scholar Award, an NSF CAREER Award, and the NYU Golden Dozen Teaching Excellence Award.

Dongqing WEI

State Key Laboratory of Microbial Metabolism, Shanghai Jiaotong University
Acting Head, Department of Bioinformatics and Biostatistics, College of Life Science and Biotechnology, Shanghai Jiaotong University

Dr. Dongqing Wei is a Professor of Bioinformatics, Department of Bioinformatics and Biostatistics, College of Life Science, Shanghai Jiaotong University, China and editor-in-chief of “Interdisciplinary Sciences- Computational Life Sciences”. Over the past three decades he has made substantial contributions to the development of molecular simulation techniques and their interdisciplinary applications to systems of ever-increasing complexity. He is best known for contributions to the development of molecular simulation tools with applications to a wide range of chemical, physical and biological systems, from electrolytes, to polar liquids, to ferroelectric liquid crystals, to combined Quantum Mechanical/Molecular Mechanical (QM/MM) systems, to membrane proteins and protein-ligand complexes applied to computer aided drug design. Prof. Wei published more than 200 journal papers, 9 monographs with 4000 SCI citations and a H factor of 38.

Wei WU

Department of Chemistry
Center for Theoretical Chemistry
State Key Laboratory of Physical Chemistry of Solid Surfaces
Xiamen University

I have received my B.Sc. (Physics, 1983) and M.Sc. (Theoretical Physics, 1986) from the Department of Physics, Xiamen University, and then I moved to the Department of Chemistry and received my Ph.D. (1990) in Quantum Chemistry with Qianer Zhang. In 1992-1994 I worked as a Post Doctoral Fellow with Roy McWeeny in University of Pisa, and then went back to Xiamen University as an Associate Professor. In 1995, I became a full Professor and now I am the director of the Institute of Theoretical and Computational Chemistry. I was appointed as a Changjiang Chair Professor of the Ministry of Education of China in 2004. In December of 1997, I went to the Hebrew University of Jerusalem for a one-year sabbatical leave, working with Sason Shaik. Since then I have had a long-term collaboration with Sason Shaik and Philippe Hiberty. My research interest focuses on the nature of chemical bonding, including computational method developments and software implementation for valence bond theory and their applications. I authored XMVB software, which is an ab initio nonorthogonal valence bond program.

Yundong WU

Academician, Chinese Academy of Sciences
Professor, Computational Organic and Biochemistry
College of Chemistry and Molecular Engineering
Peking University

Yundong Wu was born on May 10th, 1957 in Jiangsu, China. He obtained B.S. from Lanzhou Univ. in 1981 and Ph.D. from Univ. of Pittsburgh (with Prof. K. N. Houk) in 1986. He then continued his research at UCLA (with Houk) and Univ. of Erlangen (with Prof. Schleyer) before joining HKUST in 1992. He was promoted to full professor in 2001 and Chair Professor in 2007. Currently, he is chair professor and Vice-Chancellor of Peking University Shenzhen Graduate School.

Applying quantum mechanical techniques, Wu has made original contributions to a wide range of chemical problems including mechanistic understanding of catalysis and design of catalysts, secondary structures of peptides, protein/protein interactions, and residue-specific protein force fields. He has contributed more than 180 original papers, two textbooks, and 5 book chapters, which have a total citation of over 8000 and an h-index of 51. 

Prof. Wu is serving editorial advisory boards of eight journals including Acc. Chem. Res., J. phys. Chem., J. Comput. Chem., Mol. Phys., and China Sci. Chem. He has been a Board member of the World Association of Theoretical and Computational Chemists (WATOC) since 1999 and Vice-President of the Asian Pacific Association of the Theoretical and Computational Chemistry (APATCC) since 2012. He received National Science Award of China in 1999, Croucher Award in 2000, Thomson-Reuters Research Fronts Award in 2008. He was invited to give Robert S. Mulliken Lecture in 2013 and is the recipient of the 2014 Fukui Medal of APCTCC. He was elected to member of the Chinese Academy of Science in 2005.

Xin XU

Professor, Physical Chemistry
Department of Chemistry
Fudan University

Xin XU received his Doctoral Degree in Theoretical Chemistry from Xiamen University, China, in 1991. After a postdoctoral stay at Fujian Institute of Research on the Structure of Matter, Academia Sinica, he was appointed as an associated professor in 1993 and was promoted to a full professor in 1995 in the department of chemistry, Xiamen University. He was also affiliated to the State Key Lab of Physical Chemistry on Solid Surfaces (PCOSS), China, where he acted as deputy director from 1996 to 2003. He was a visiting professor at Kyoto University, Japan, Ecole Normale Superieure de Lyon, France, and a visiting associate at California Institute of Technology, USA. From 2006, he was appointed as Lu-Jia-Xi Chair-professor of Xiamen University. From 2010, he moved to Fudan University, where he currently is the Chang-Jiang chair professor. His research interests involve development of density functionals and linear scaling quantum chemical methods, modeling of reaction mechanisms on the solid surfaces and in solutions.

Yijing YAN

The Hong Kong University of Science and Technology
University of Science and Technology of China

Ph.D. in Chemistry, University of Rochester, USA, 12/1988;
B.S. in Chemistry, Fudan University, Shanghai, 1/1982.
2013: American Physics Society Fellow        
(For his pioneering and seminal investigations of the fundamental theory for quantum dissipative dynamics of open systems, together with applications to the systems involved in laser manipulation and detection, time-dependent quantum transport, nonlinear optical spectroscopy, and strong electron-electron interactions)
2003: Outstanding Overseas Scientist, CAS, China
1999: Outstanding Overseas Young Scientist, NSF, China
Research Interests:
Quantum mechanics of open systems, developing theories, models, and computational methods for a wide range of systems: Quantum dissipation and many-particle dynamics; Strongly correlated electronic systems; Quantum coherence in biological systems; Long-range charge transfer and quantum transport in complex molecular systems; Quantum optics and optical spectroscopy; Optimal control of molecular dynamics by light; Chemical reaction dynamics in solutions; Quantum information; and Quantum measurement.
Publication: more than 200 publications; (Citation: 4224/5088; H-Index: 38; as Web of Science, 10 April 2014)

Jinlong YANG

Changjiang Professor
Hefei National Laboratory of Physical Science at the Microscale
University of Science and Technology of China

Jinlong Yang, Changjiang professor of physical chemistry, executive dean of the School of Chemistry and Materials Science of USTC, received his Ph.D. in condensed matter physics from USTC in 1991. His research interests focus on developing first principles methods and their applications on clusters, nano structures, solid materials, surfaces, and interfaces.


Donghui ZHANG

State Key Laboratory of Molecular Reaction Dynamics
Dalian Institute of Chemical Physics
Chinese Academy of Sciences (CAS)

Donghui Zhang was born in 1967 in Zhejiang, China, and received his B.S. degree in physics from Fudan University, China, in 1989. He earned a Ph.D. in chemical physics from New York University in 1994. After working as a postdoctoral research fellow in New York University and the University of Chicago, he joined the National University of Singapore in 1997. He moved to Dalian Institute of Chemical Physics, CAS, in 2006. His primary research area is in theoretical and computational studies of chemical reactions in the gas phase.

Ruiqin ZHANG

Department of Physics and Materials Science
City University of Hong Kong

Professor Zhang is currently the professor in the Department of Physics and Materials Science of City University of Hong Kong. He received his MSc. degree in condensed matter physics in 1986 and Ph.D. in Physical Chemistry in 1992 from Shandong University. Before joining in the City University of Hong Kong, he has been appointed as an associate professor in Shandong University in 1992. From Oct. 1994 to June 1996, he has been in his visiting stays in the Hebrew University of Jerusalem and in an Invited Scientist Program of the Spanish Ministry of Education and Sciences hosted by the University of Barcelona. 

Prof. Zhang's research interests include modeling and simulations with experimental confirmations of systems in condensed matter physics, surface science, chemistry, materials science, biology, etc., aiming at revealing their formation/growth/reaction mechanisms, microstructures and novel properties, by studying their energetics, kinetics and dynamics involved. The theoretical and computational approaches adopted include optimization algorithms, molecular dynamics simulations and Monte Carlo methods, based on multi-level theories ranging from molecular mechanics, semiempirical theories, to first-principles theories. His recent research focus is on nanoscience, including interactions of nanomaterials with chemical, biological, and medical systems, aiming at promoting the applications of nanostructured materials in energy-related and chemical, biological, medical, and environmental areas. He has also experience in the developments of related theories and methodologies. He has published around 270 papers, 7 book chapters and 1 monograph, with over 6000 times of citations and an H-index of 39. His Editorial Board services include: (1) Applied Physics Letters, (2) Journal of Applied Physics, (3) Journal of Theoretical and Computational Chemistry (JTCC), (4) Communications in Computational Chemistry - CiCC, (5) Journal of Cluster Science, and (6) Frontiers in Physics. He is currently the president of Physical Society of Hong Kong.

Prof. Zhang obtained the (1) Third-class State Natural Science Award of China in 1997, (2) the First-class Award of Scientific and Technological Development of China in 1997, (3) the Friedrich Wilhelm Bessel Research Award (http://www.avh.de/en/programme/preise/index.htm) of the Alexander von Humboldt Foundation, Germany in 2004, and (4) the Second-class State Natural Science Award of China in 2005.

Yingkai ZHANG

Professor of Chemistry 
New York University

Professor Yingkai Zhang did his undergraduate study at Nanjing University in China, and obtained his Ph. D. degree from Duke University. After three year’s postdoc at UCSD, he moved to NYU in 2003. Currently he is a professor of chemistry at New York University. He was a recipient of the Whitehead Fellowship for Junior Faculty in Biomedical and Biological Sciences, the NYSTAR James D. Watson Young Investigator Award, and the National Science Foundation CAREER Award. His research interests focus on developing and applying state-of-the-art computational methods to provide novel physical-chemical insights into important biological processes, and to facilitate the rational design of their modulators for probing important cellular pathways and for therapeutic use.