Hui Li-吉林大学超分子结构与材料全国重点实验室

PEOPLE

Faculty

Hui Li

Title: Professor
Division: Physical Chemistry
Specialties: Theoretical Studies on Spectroscopy and Dynamics
Website: https://huiligroup.org/zh/index.html

Contact Information

Email    prof_huili@jlu.edu.cn
Office     Room 202, Science Building, North Campus，0431-88498159
Lab        Room 208, Science Building, North Campus

Short Biography

Professor Hui Li obtained his Ph.D. from Nanjing University in 2005 under Prof. Daiqian Xie. He completed postdoctoral research at the University of Waterloo (2005‒2009) with Profs. R. J. Le Roy and P.-N. Roy. Since 2010, he has been a Full Professor at Jilin University, currently serving as Tang Au-Chin Scholar Ying-Cai Professor and Director of the Institute of Theoretical Chemistry. He has published over 90 papers in top-tier journals such as JACS, PRL, JCP, and JCTC, with work highlighted as Editor’s Suggestions and featured in Physics and New Scientist. He authored the monograph Transport Properties and Potential Energy Models for Monatomic Gases (Oxford University Press) and contributed a chapter on weakly bonded systems in the Handbook of Electronic Structure Theory. In 2016, he received the Tang Au-Chin Young Investigator Award from the Chinese Chemical Society.

Research Interest

The research of Dr. Hui Li focuses mainly on the theoretical studies on spectroscopy and dynamics, includes the following:
(1) Determination of the potential energy surfaces (PESs) for the polyatomic molecules or weakly bound systems;
(2) Exact full quantum calculation of the infrared or microwave spectra for small molecules or molecular clusters;
(3) Development of Path Integral Monte-Carlo (PIMC) or Path Integral Molecular Dynamics (PIMD) methods;
(4) Development of new method to calculate 1-D, 2-D IR spectra, Sum Frequency Generational Vibrational Spectroscopy;
(5) Simulations of the microscopic superfluidity in doped quantum solution.

Honors & Awards

2012，Program for New Century Excellent Talents in University, Ministry of Education of China
2012, High-Level Innovative and Entrepreneurship Talent Program, Jilin Province
2016, Tang Au-Chin Young Investigator Award in Theoretical Chemistry, Chinese Chemical Society
2020, Member of Jilin Chemical Society
2021, Senior Member of Chinese Chemical Society
2022, Committee member of theoretical chemistry of Chinese Chemical Society
2023, High-Level Talents of Jilin Province

Publications

1. Hui Li*, Xiao-Long Zhang, Tao Zeng, Robert J. Le Roy, and Pierre-Nicholas Roy*, "Suppression of para-hydrogen superfluidity in a doped nanoscale bose fluid mixture", Phys. Rev. Lett, 2019, 123(9), 093001.
2. Zhizhen Zhang, Pierre-Nicholas Roy*, Hui Li*, Maxim Avdeev*, and Linda F. Nazar*, "Coupled Cation-Anion Dynamics Enhances Cation Mobility in Room Temperature Superionic Solid-State Electrolytes", J. Am. Chem. Soc, 2019, 141(49), 19360-19372.
3. Hui Li, and Frederich R. W. McCourt, Thransport Properties and Potential Energy Models for Monatomic Gases International Series of Monographs on Physics 174, Oxford University Press (2024).
4. Jia Liu, Jitai Yang, Gangbei Zhu, Jiarui Li, You Li, Yu Zhai, Huajie Song, Yanqiang Yang, Hui Li, Reveling the ultrafast energy transfer pathways in energetic materials: Time-dependent and quantum state-resolved, JACS Au, 2024, 4(11), 4455-4465.
5. Self-developed computational programs and software copyrights obtained by the research group: 1) mdMLR program for constructing high-precision potential energy surfaces (Copyright Registration No. 4572624, 2018); 2) qRoVib program for exact quantum mechanical solution of vibrational-rotational spectroscopy (Copyright Registration No. 4572637, 2019); 3) Quantum-forced-vibration-based sum-frequency spectroscopy program qSFG (Copyright Registration No. 6985206, 2020); 4) Ultrafast spectroscopy program for two-dimensional electrons and vibrations 2D-eVib (Copyright Registration No. 6985207, 2021).

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