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Current Chinese Science

Volume 4 , Issues 6, 2024

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Theoretical and Computational Chemistry

Publishes original research articles, letters, reviews/mini-reviews, and guest edited thematic issues in all areas of theoretical and computational chemistry. 

The Theoretical and Computational Chemistry section of the journal Current Chinese Science publishes original research articles, letters, reviews/mini-reviews, and guest edited thematic issues in all areas of theoretical and computational chemistry. 

This section is not limited to a specific aspect of the field but is instead devoted to a wide range of sub fields in the area. Articles of a multidisciplinary nature are particularly welcome. Papers reporting new theories, methodologies, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are of special interest to the readers of this journal. Specific topics include advances in or applications of an initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics.

Section Editor-in-Chief(s) tc_Wenjian-sh_001 Liu Wenjian Qingdao Institute for Theoretical and Computational Sciences Shandong University Qingdao China

Dr. Wenjian Liu was a Cheung Kong Professor at Peking University between 2001 and 2018 and is a Chair Professor at Shandong University since 2018. He is an elected member of International Academy of Quantum Molecular Science, fellow of Royal Society of Chemistry, Asia-Pacific Association of Theoretical and Computational Chemists, and International Association of Advanced Materials. He is the winner of five prestigious international awards. His research focuses on fundamental theories and methodologies for computational molecular science, including quantum electrodynamics, relativistic molecular quantum mechanics, many-body theories for strongly correlated electrons, relativistic theories of electric and magnetic properties, as well as relativistic energy band theory, etc. Orcid Scopus RsearcherId
Editorial Board Members tcc_Liu_001 Liu Shubin Research Computing Center University of North Carolina Chapel Hill, NC USA

Dr. Shubin Liu is currently a Senior Computational Scientist at the Research Computing Center, University of North Carolina at Chapel Hill. His research interest is to develop chemical reactivity approaches in density functional theory, which can be applied to solve problems in chemistry, biology and beyond. He has authored or coauthored over two hundred peer-reviewed publications and volunteered his time and expertise in editorial and publishing processes for numerous national and international journals.
tcc_Zheng-Xiao-sh_001 Zheng Xiao University of Science and Technology of China Hefei China tcc_Zhao-Yi-sh_001 Zhao Yi College of Chemistry and Chemical Engineering Xiamen University Xiamen China tcc_Donghui-Zhang-sh_001 Zhang Donghui Dalian Institute of Chemical Physics Chinese Academy of Science Dalian China tcc_John-Zhang-sh_001 Zhang John Z.H. New York University Shanghai Shanghai China tcc_Daiqian-sh_001 Xie Daiqian Department of Chemistry Nanjing University Nanjing China tcc_Wei-wu-sh_001 Wu Wei Chemistry and Chemical Engineering College Xiamen University Xiamen China tcc_Jing-ma-sh_001 Ma Jing School of Chemistry and Chemical Engineering Nanjing University Nanjing China

Dr. Jing Ma received her PhD (1998) degree in Theoretical Chemistry from Nanjing University, China. She was a JSPS fellow (1998-2000) at the Gifu University, Japan. After then she began to work at Nanjing University as an associated professor (2000-2005) and professor of chemistry (since 2005). Her research is concentrated on development of polarization and reactive force field models and their applications in theoretical simulations of responsive materials with unique optical and electrical properties.
tcc_Yuxiang-sh_001 Bu Yuxiang School of Chemistry and Chemical Engineering Shandong University Jinan China tcc_Weitao-Yang_001 Yang Weitao Duke University North Carolina Durham United States

Weitao Yang received his B.S. degree from Peking University and Ph.D. degree from the University of North Carolina at Chapel Hill. He is currently the Philip Handler Professor of Chemistry and Physics at Duke University. Yang's major contributions have been in the development of theoretical and computational methods in electronic structure theory. He pioneered the development of linear scaling methods for electronic structure calculations of large systems, and contributed to the development of density-functionals that go beyond the local density-functional approximation. His recent studies have revealed the origins of failure of common density functional approximations as the delocalization and static correlation error. Professor Yang has received numerous honors, including the ACS Award for Computers in Chemical and Pharmaceutical Research and the Annual Medal of the International Academy of Quantum Molecular Science.
tcc_Jiang-Jun_001 Jiang Jun University of Science and Technology Department of Physical Chemistry Hefei China

Dr. Jun Jiang obtained his PhD from Theoretical Chemistry Department, Royal Institute of Technology, Sweden in 2007. Currently, he is working as a professor at the University of Science and Technology of China. His research interests include multi-scale, modeling method development (quantum chemistry, molecular mechanics, and solid state physics), photochemistry (nonlinear spectroscopy, molecular luminescence, and bio-chemistry) and so on.
tcc_teng-wu-sh_001 Cao Zexing Department of Chemistry Xiamen University Fujian China

Dr. Zexing Cao received his Ph.D. from Sichuan University under the supervision of Guosen Yan in 1993. From 1999 to 2000, he worked as a Postdoctoral Fellow with Prof. M.B. Hall at Texas A&M University. From 2000 to 2001, he spent an AvH Fellow year with Prof. S.D. Peyerimhoff at Bonn University. In 2001, he became a full Professor at Xiamen University. His research interests cover excited state and photochemistry, theoretical catalysis, modeling enzymatic catalysis, and computational materials. RsearcherId
tcc_Yiqin-gao-sh_001 Gao Yiqin College of Chemistry and Molecular Engineering Peking University Beijing China Scopus RsearcherId tcc_Jiali-gao-sh_001 Gao Jiali Department of Chemistry Kolthoff and Smith Hall University of Minnesota Minneapolis, MN USA Scopus RsearcherId tcc_Shuhua-sh_001 Li Shuhua School of Chemistry and Chemical Engineering Nanjing University Nanjing China Orcid Scopus RsearcherId tcc_Xiaosong-sh_001 Li Xiaosong Department of Chemistry University of Washington Seattle, WA USA Scopus RsearcherId tcc_Si-Dian-sh_001 Li Si-Dian Shanxi University Taiyuan China

Professor Si-Dian Li has carried out joint research at the University of Sussex in the UK (1990-1992) and Pacific Northwest National Laboratory and Brown University in the US (2006-2007). His fields of interests include experimental and theoretical research in structural chemistry, materials science, and computational chemistry, with over 130 papers published in various international journals. Scopus RsearcherId
tcc_Guohui-sh_001 Li Guohui Dalian Institute of Chemical Physics (DICP) Chinese Academy of Sciences (CAS) Dalian China

Dr. Guohui Li completed his masters in theoretical physics from the Liaoning Normal University, China in 1197 and received his PhD degree from Dalian Institute of Chemical Physics, Chinese Academy of Sciences in 2000. He has been working as an Associate Director at the State Key Lab of Molecular Reaction since 2016 and a Principal Investigator at SKLMRD, DICP, CAS Dynamics (SKLMRD) since 2009. Dr. Li's research interests include methodology development for molecular modeling and simulations, mechanism studies of functions of biomolecules, molecular discovery and design. He has published over 100 papers and serves as an editorial board member for various reputed international journals. Scopus RsearcherId
tcc_Jian-li-sh_001 Liu Jian Peking University Beijing China Orcid Scopus RsearcherId

Section: Theoretical and Computational Chemistry

Review Article

Competition between Spin Excitation and Kondo Correlation in Magnetic Molecular Junctions: Theoretical Insight from First-principles-based Simulations

Volume: 2, Issue: 4
Pp: 310-324
Author: Qingfeng Zhuang, Lyuzhou Ye and Xiao Zheng*
DOI: 10.2174/2210298102666220302095638
Published on: 19 March, 2022

Research Article

A Full-Dimensional ab initio Intermolecular Potential Energy Surface and Dipole Moment Surfaces for H2O-Ar

Volume: 2, Issue: 4
Pp: 325-334
Author: Qiong Liu, Junyan Wang, Yanzi Zhou* and Daiqian Xie*
DOI: 10.2174/2210298102666220404103308
Published on: 20 May, 2022

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