Liangyu Hu, Jitai Yang, Yu Zhai, Jing Yang, Hui Li,
"Charge-fluctuation Drives the Anion Rotor Enhance the Conductivity of Na11M2PS12 (M= Si, Ge, Sn) Superionic Conductors"
,
Phys. Chem. Chem. Phys. 25, 7634-7641 (2023).(selected as front cover paper)
doi:10.1039/D3CP00364G
Yu Zhai, You Li, Hui Li, Frederick R. W. McCourt
"Peng: A program for transport properties of low-density binary gas mixtures",
Comput. Phys. Commun. 287, 108712 (2023).
doi:10.1016/j.cpc.2023.108712
You Li, Yu Zhai, Hui Li,
"MLRNet: Combining physics-motivated potential model with neural network for intermolecular potential energy surface construction",
J. Chem. Theory Comput. 19, 1421–1431 (2023).
doi:10.1021/acs.jctc.2c01049
Guiya Qin, Panpan Lin, Xiaoqi Sun, Jingfu Guo, Jianxun Fan, Lifei Ji, Hui Li and Aimin Ren, ,
"Theoretically seeking charge transport materials with inherent mobility higher than 2,6-diphenyl anthracene: three isomers of 2,6-dipyridyl anthracene",
Phys. Chem. Chem. Phys. 25, 540-554 (2023).
doi:10.1039/D2CP03926E
2022
Yang Cong, Yu Zhai, Xin Chen, Hui Li,
"The Accuracy of Semi-Empirical Quantum Chemistry Methods on Soot Formation Simulation",
Int. J. Mol. Sci. 23, 13371 (2022).
doi:10.3390/ijms232113371
LI Hui, QIAN Hu-Jun, QU Ze-Xing, ZHU You-Liang, LI Yan-Chun, ZHAI Yu,
Chemical Science Systematization by Fundamental Theories:Course Construction of Statistical Mechanics and Molecular Simulation in Jilin University（teaching essay）,
Chinese journal of chemical education 43, 86-89 (2022)， .
doi:10.13884/j.1003-3807hxjy.2022jd0018
Yurong Hu, Yu Zhai, Hui Li, Frederick R. W. McCourt,
"Ab initio potential energy functions, spectroscopy and thermal physics for krypton-contained rare gas dimers",
J. Quant. Spectr. Radiat. Trans. 288, 108244 (2022).
doi:10.1016/j.jqsrt.2022.108244
Dan Hou, Yu Zhai, Ting-Ting Sun, Xiao-Long Zhang, and Hui Li,
"An intramolecular vibrationally excited intermolecular potential energy surfaces and predicted the near infrared overtone (νOH= 2←0) spectroscopy of H2O–Ne complex",
Phys. Chem. Chem. Phys. 24, 12937-12949 (2022).
doi:10.1039/D2CP01407F
Jia Liu, Yu Zhai, Hui Li, Frederick R.W.McCourt,
"Ab initio Morse/long-range potential energy functions plus spectroscopic and thermophysical properties of heteronuclear diatomic complexes of xenon with the rare gases",
J. Quant. Spectr. Radiat. Trans. 285, 108169 (2022).
doi:10.1016/j.jqsrt.2022.108169
Ruoqi Zhao, Joseph C. Shirley, Euihyun Lee, Adam Grofe, Hui Li, Carlos R. Baiz, and Jiali Gao,
"Origin of thiocyanate spectral shifts in water and organic solvents",
J. Chem. Phys. 156, 104106 (2022).
doi:10.1063/5.0082969
Yu Zhai, and Hui Li "Basis sets dependency in constructing spectroscopy-accuracy ab initio global electric dipole moment functions",
Chin. J. Chem. Phys.,35, 52-57 (2022).
doi:10.1063/1674-0068/cjcp2111244(A paper invited for Prof. Nanquan Lou Special Issue)
Yang Cong, Yu Zhai, Jitai Yang, Adam Grofe, Jiali Gao, and Hui Li "Quantum vibration perturbation approach with polyatomic probe in simulating infrared spectra",
Phys. Chem. Chem. Phys. 24, 1174 (2022).
doi:10.1039/D1CP04490G
2021
Xiao-Long Zhang, and Hui Li "Three-Dimensional ab initio Potential Energy Surface and Predicted Spectra for the CH4-Ne Complex",
Chin. J. Chem. Phys. 34, 874-882 (2021).
doi:10.1063/1674-0068/cjcp2110205 (A paper invited for John Z. H. Zhang Festschrift for celebrating his 60th birthday)
N. Dridi, C. Jellali, F. Hmida, Hui Li, F. Kwabia Tchana, X. Landsheere, K. Hammami, M. Rotger and H. Aroui
"Line intensity parameters, He-broadening and line shift coefficients in the 2v20 and 3v21 - v21 bands of OCS",
Mol. Phys., published online (2021).
doi:10.1080/00268976.2021.2010821
You Li, Jingmin Liu, Jiarui Li, Yu Zhai, Jitai Yang, Zexing Qu, and Hui Li "A new permutation-symmetry-adapted machine learning diabatization procedure and its application in MgH2 system",
J. Chem. Phys. 155, 214102 (2021).
doi:10.1063/5.0072004
Shanshan Xu, You Li, Donghan Wang, Chao Fang, Chengwei Luo, Jiankun Deng, LiHong Hu, Hui Li, and Hongzhi Li
"Efficient prediction for high precision CO‐N2 potential energy surface by stacking ensemble DNN",
J. Comput. Chem. 43, 244-254 (2021).
doi:10.1002/jcc.26785
2020
Lu Wang,Xiao-Long Zhang, Yu Zhai, Marcel Nooijen, and Hui Li "Explicitly correlated ab initio potential energy surface and predicted rovibrational spectra for H2O–N2 and D2O–N2 complexes", J. Chem. Phys. 153, 054303 (2020). https://doi.org/10.1063/5.0009098
Zhizhen Zhang, Hui Li, Kavish Kaup, Laidong Zhou, Pierre-Nicholas Roy, Linda F.Nazar "Targeting Superionic Conductivity by Turning on Anion Rotation at Room Temperature in Fast Ion Conductors", Matter, 2, 1667-1684 (2020). doi:10.1016/j.matt.2020.04.027
Dan Hou, Ji-Tai Yang, Yu Zhai, Xiao-Long Zhang,Jing-Min Liu,and Hui Li "Analytic intermolecular potential energy surface and first-principles prediction of the rotational profiles for a symmetric top ion-atom complex: A case study of H3O+–Ar", J. Chem. Phys. 152, 214302 (2020) doi:10.1063/5.0007691
2019
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. 141, 19360 (2019). doi:10.1021/jacs.9b09343
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. 123, 093001 (2019) doi:10.1103/PhysRevLett.123.093001
Xiao-Long Zhang, Yong-Tao Ma, Yu Zhai and Hui Li, "Full quantum calculation of the rovibrational states and intensities for a symmetric top-linear molecule dimer: Hamiltonian, basis set, and matrix elements", J. Chem. Phys. 151, 074301 (2019) doi:10.1063/1.5115496
Tsuneo Hirano, Umpei Nagashima, Per Jensen and Hui Li, "Ro-vibrationally averaged dipole moments of linear triatomic molecules", J. Mol. Spectr. 362, 29 (2019); doi:10.1016/j.jms.2019.05.005
He Yin, Hui Li, Adam Grofe and Jiali Gao, "Active-Site Heterogeneity of Lactate Dehydrogenase", ACS Catal. 9, 4236 (2019); doi:10.1021/acscatal.9b00821
2018
Yu Zhai, Jia-Rui Li, and Hui Li "Review: Developments and applications of computational infrared spectroscopy in non-bonded systems: Quantal and classical systems" (in Chinese), Chin. Sci. Bull. 63, 3396 (2018); doi:10.1360/N972018-00887
Xiao-Long Zhang, Yong-Tao Ma, Yu Zhai, and Hui Li "Analytic Morse/long-range potential energy surfaces and “adiabatic-hindered-rotor” treatment for a symmetric top-linear molecule dimer: A case study of CH3F–H2", J. Chem. Phys. 148, 124302 (2018); doi:10.1063/1.5024451
Jing-Min Liu, Xiao-Long Zhang, Yu Zhai, Hui Li "Theoretical Study of Infrared Spectra of OCS-(pH2)2, OCS-(oD2)2, OCS-(HD)2, and Mixed OCS-pH2-He Trimers", J. Phys. Chem. A 122, 2915 (2018); doi:10.1021/acs.jpca.7b12708
Yu Zhai, Hui Li and Robert J. Le Roy "Review: Constructing high-accuracy intermolecular potential energy surface with multi-dimension Morse/Long-Range model", Mol. Phys. 116, 843 (2018). doi: 10.1080/00268976.2018.1429687 (A paper invited for "Molecular Physics in China" Special Issue)
Jing-Min Liu, Yu Zhai, Xiao-Long Zhang, and Hui Li, "Intermolecular configurations dominated by the quadrupole-quadrupole electrostatic interactions: Explicit correlation treatment of the five-dimensional potential energy surface and infrared spectra for CO-N2 complex", Phys. Chem. Chem. Phys., 20, 2036 (2018). doi: 10.1039/C7CP06854A
2017
Dan Hou, Xiao-Long Zhang, Yu Zhai, and Hui Li, "The Role of High Excitations in Constructing Sub-spectroscopic Accuracy Intermolecular Potential of He-HCN: Critically Examined by the High-Resolution Spectra with Resonance States", Chin. J. Chem. Phys., 30, 776 (2017). doi:10.1063/1674-0068/30/cjcp1712231 (A paper invited for "the Chinese Chemical Society's 15th National Chemical Dynamics Symposium Special Issue)
Jing-Min Liu, Yu Zhai, and Hui Li, "Explicit correlation treatment of the six-dimensional potential energy surface and predicted infrared spectra for OCS-H2", J. Chem. Phys., 147, 044313 (2017). doi:10.1063/1.4996086
Adam Grofe, Zexing Qu, Donald G. Truhlar, Hui Li, and Jiali Gao, "Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory", J. Chem. Theory Comput.,13, 1176 (2017). doi:10.1021/acs.jctc.6b01176
Rui-Jie Xue, Adam Grofe, He Yin, Zexing Qu, Jiali Gao and Hui Li, "Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules", J. Chem. Theory Comput., 13, 191 (2017). doi:10.1021/acs.jctc.6b00733
2016
Dan Hou, Yong-Tao Ma, Xiao-Long Zhang and Hui Li "A full-dimension intra- and inter-molecular ab inition potential energy surface and predicted Infrared spectra for H2O-He", J. Mol. Spec., 330, 217 (2016) (A paper invited for Robert J. Le Roy Special Issue). doi:10.1016/j.jms.2016.07.009
Xunchen Liu, Dan Hou, Javix Thomas, Hui Li and Yunjie Xu, "Ro-vibrational spectrum of H2O-Ne in the v2 H2O bending region: a combined ab initio and experimental investigation", J. Mol. Spec., 330, 236 (2016) (A paper invited for Robert J. Le Roy Special Issue). doi:10.1016/j.jms.2016.08.011
Yong-Tao Ma, Yuan-Yuan Zhao, Dan Hou and Hui Li "Free rotor model or rigid rotor model? A case study of CH3F-Ne complex and comparison with other CH3F-rare gas systems", Chem. Res. Chin. Univ.,32 ,818 (2016). doi:10.1007/s40242-016-6109-3
T. Zeng, N.Blinov, G. Guillin, Hui Li, and Pierre-Nicholas Roy "MoRiBS-PIMC: a Program to Simulate Molecular Rotors in Bosonic Solvents Using Path-Integral Monte Carlo", Comp. Phys. Comm., 204, 170 (2016). doi:10.1016/j.cpc.2016.02.025
Dan Hou, Yong-Tao Ma, Xiao-Long Zhang and Hui Li "The Origins of Intra- and Inter-molecular vibrational Couplings: A Case Study of H2O-Ar on Full and Reduced-Dimensional Potential Energy Surface", J. Chem. Phys. 144, 014301 (2016). doi:10.1063/1.4939089
Tao Zeng, Hui Li, and P.-N. Roy “Perspective: Potential Generation and Path-Integral Monte Carlo in Study of Microscopic Superfluidity” , Int. J. Quant. Chem. 115, 535 (2015) (A Paper Invited for “Theoretical Chemistry in China” Special Issue) doi:10.1002/qua.24815
2014
Xiao-Long Zhang, Hui Li, R. J. Le Roy, and P.-N. Roy “Microwave and Infrared Spectra of CO-(pH2)2, CO-(oD2)2, and Mixed CO-pH2-He Trimers” , Theor. Chem. Acc. 133, 1568 (2014) (A Paper Invited for Guosen Yan Special Issue) doi:10.1007/s00214-014-1568-4
N. Faruk, M. Schmidt, Hui Li, R. J. Le Roy, and P.-N. Roy “First Principle Prediction of the Raman shifts of parahydrogen clusters”, J. Chem. Phys., 141, 014310 (2014) doi:10.1063/1.4885275
Yong-Tao Ma, Tao Zeng, and Hui Li “Analytic Morse/Long-Range Potential Energy Surface and Predicted Infrared and Microwave Spectra for a Symmetric Top-atom dimer : a Case study of CH3F-He”, J. Chem. Phys. 140, 214309 (2014) doi:10.1063/1.4879956
2013
Hui Li, Xiao-Long Zhang, Robert J. Le Roy, and Pierre-Nicholas Roy “Analytic Morse/Long-Range Potential Energy Surface and Predicted Infrared Spectra for CO-H2”dimer and frequencyshifts of CO in(para-H2)N N=1-20 clusters, J. Chem. Phys. 139,164315 (2013) doi:10.1063/1.4826595
T. Zeng, Hui Li, and P.-N. Roy “Simulating Asymmetric Top Impurities in Superfluid Clusters: a Para-Water Dopant in Para Hydrogen”, J. Phys. Chem. Lett., 4,18 (2013) doi:10.1021/jz3017705
2012
Hui Li, and Yong-Tao Ma “An Intramolecular Vibrationally Excited Intermolecular Potential for He-OCS: Globally Tested by Simulation of Vibrational Shifts for OCS in HeN N=1-100 Clusters", J. Chem. Phys., 137, 234310 (2012). doi:10.1063/1.4772186
C. Ing, K. Hinsen, J.Yang, T. Zeng, Hui Li, and P.-N. Roy “A Path-Integral Langevin Equation Treatment of Low-temperature Doped Helium Clusters”, J. Chem. Phys. 136, 224309 (2012). doi:10.1063/1.4726507
P. L. Raston, W. Jager, Hui Li, Robert J. Le Roy and Pierre-Nicholas Roy “Persistent Molecular Superfluid Responsein Doped para-Hydrogen Clusters”, Phys. Rev. Lett. 108, 253402 (2012) doi:10.1103/PhysRevLett.108.253402
2011
Tao Zeng, Hui Li, Robert J. Le Roy and Pierre-Nicholas Roy “Adiabatic Hindered-Rotor Treatment of Parahydrogen-Water Complex”, J. Chem. Phys. 135, 094304 (2011). doi:10.1063/1.3626840
Lecheng Wang, Daiqian Xie, Hua Guo, Hui Li, R. J. Le Roy and P.-N. Roy “Superfluid Response of 4HeN-N2O Clusters Probed by Path Integral Monte Carlo Simulations”, J. Mol. Spectrosc. 267,126 (2011) (A Paper Invited for Bunker and McKellar Special Issue) doi:10.1016/j.jms.2011.03.007
Hui Li, A.R.W. McKellar, Robert J. Le Roy and Pierre-Nicholas Roy “Theoretical and Experimental Study of the Weakly Bound (p-H2)2-CO2 Trimer”, J. Phys. Chem. A, 115, 7327 (2011) (A Paper Invited for Toennies Special Issue) doi:10.1021/jp200810f
Robert J. Le Roy, Carl C. Haugen, Jason Tao, and Hui Li, “Long-Range Damping Functions Improve the Short-Range Behaviour of ‘MLR’ Potential Energy Functions”, Mol. Phys., 109, 435 (2011) doi:10.1080/00268976.2010.527304
2010
Hui Li, Robert J. Le Roy, Pierre-Nicholas Roy and A.R.W. McKellar “Molecular Superfluid: Nonclassical Rotations in Doped Para-Hydrogen Clusters”, Phys. Rev. Lett., 105, 133401 (2010) (4 pp.) doi:10.1103/PhysRevLett.105.133401
Selected as an Editors’Suggestion (Papers the editors and referees find of particular interest, importance,or clarity)
Selected for a Synopsis by ‘Physics’ (physics.aps.org)
An article about our work appears in The New Scientist
Hui Li, Pierre-Nicholas Roy and Robert J. Le Roy “‘Adiabatic-Hindered-Rotor’ Treatment Allows para-H2 to Be Treated as If It Were Spherical”, J. Chem. Phys. 133, 104305 (9 pp.) (2010) doi:10.1063/1.3476465
Hui Li, Yongdong Liu, Wolfgang Jager, Robert J. Le Roy and Pierre-Nicholas Roy “Theoretical Study of the Microwave Spectrum of Isotopologues of OCS- (He)2”, Can. J. Chem. 88, 1146. (2010) (A Paper Invited for Boyd Special Issue) doi:10.1139/V10-116
Hui Li, Pierre-Nicholas Roy and Robert J. Le Roy “Analytic Morse/long-range Potential Energy Surface and Predicted Infrared Spectra for CO2-H2 ”, J. Chem. Phys. 132, 214309 (14 pp.) (2010) doi:10.1063/1.3428619
Before 2010
Hui Li, Nicholas Blinov, Pierre-Nicholas Roy and Robert J. Le Roy “PIMC Simulation of v3 Vibrational Shifts for CO2 in (He)n Cluster, Critically Test the He-CO2 Potential Energy Surface”, J. Chem. Phys. 130, 144305 (11 pp.) (2009) doi:10.1063/1.3109897
Hui Li, Robert J. Le Roy and Frederick R. W. McCourt “Bound States and Predicted Microwave Spectrum of N2-He van der Waals Complexes”, J. Chem. Phys. 130, 244503 (7 pp.) (2009) doi:10.1063/1.3157776
Gangfeng Ouyang, Jibao Cai, Xu Zhang, Hui Li and Janusz Pawliszyn “Standard-Free Kinetic Calibration for Rapid On-Site Analysis by Solid-Phase Microextraction” J. Sep. Sci. 31, 1167-1172 (2008) doi:10.1002/jssc.200700495
Hui Li, Tsuneo Hirano, Takayoshi Amano and Robert J. Le Roy “Pathways and Reduced-Dimension Five-Dimensional Potential Energy Surface for the Reaction H3+ + CO →H2 + HCO+ and H3+ + CO+→ H2 + HOC+”, J. Chem. Phys. 129, 244306 (8 pp.) (2008) doi:10.1063/1.3041494
Hui Li and Robert J. Le Roy “Analytic Three-Dimensional MLR Potential Energy Surface for CO2–He, and Its Predicted Microwave and Infrared Spectra”, Phys. Chem. Chem. Phys. 10, 4128-4137 (2008) doi:10.1039/B800718G
Hui Li and Robert J. Le Roy “Quadrupole Moment Function and Absolute Infrared Quadrupolar Intensities for N2” J. Chem. Phys. 126, 224301(9 pp.) (2007) doi:10.1063/1.2739524
Hui Li and Robert J. Le Roy “Spectroscopic Properties of MgH2, MgD2 and MgHD Calculated from a New ab initio Potential Energy Surface” J. Phys. Chem. A, 111, 6248-6255 (2007) doi:10.1021/jp072510m
Hui Li and Robert J. Le Roy “An Accurate ab initio Potential Energy Surface and Calculated Spectroscopic Constants for BeH2, BeD2 and BeHD” J. Chem. Phys. 125, 044307 (9 pp.) (2006) doi:10.1063/1.2212933
Hui Li, Daiqian Xie and Hua Guo “A reliable ab initio potential energy surface and vibrational states for the ground electronic state of HgH2(1 1Σg+)” J. Chem. Phys. 122, 144314 (7 pp.) (2005) doi:10.1063/1.1876132
Hui Li, Daiqian Xie and Hua Guo “An ab initio potential energy surface and vibrational states of MgH2(1 1A') ” J. Chem. Phys. 121, 4156-4163 (2004) doi:10.1063/1.1777215
Hui Li, Daiqian Xie and Hua Guo “An ab initio potential energy surface and predissociative resonances of HArF ” J. Chem. Phys. 120, 4273-4280, (2004) doi:10.1063/1.1643714
Selected Presentations
Hui Li, “Rovibrational Excited States of Large Amplitude Motions”. 2016 InternationalWorkshop on Frontiers of Theoretical and Computational Physics and Chemistry(WFTCPC'16)，Nanchang University, Nanchang, China, August 12-14(2016).
Dan Hou, Xiao-Long Zhang, Yong-Tao Ma, Yu Zhai and Hui Li,“THE ROLE OF SYMMETRIC-STRETCH VIBRATION IN ASYMMETRIC-STRETCH VIBRATIONAL FREQUENCY SHIFT: THE CASE OF 2CH EXCITATION INFRARED SPECTRA OF ACETYLENE-HYDROGEN VAN DER WAALS COMPLEX”. The 71st International Symposium on Molecular Spectroscopy, University of Illinois at Urbana-Champaign, Urbana, Illinois, USA, June 20-24, (2016)
Dan Hou, Yong-Tao Ma, Xiao-Long Zhang and Hui Li,“THE ORIGINS OF INTRA- AND INTER-MOLECULAR VIBRATIONAL COUPLINGS: A CASE STUDY OF H2O−Ar ON FULL AND REDUCED-DIMENSIONAL POTENTIAL ENERGY SURFACE”. The 71st International Symposium on Molecular Spectroscopy, University of Illinois at Urbana-Champaign, Urbana, Illinois, USA, June 20-24, (2016)
Hui Li, “A New Approach to Simulate Infrared Probe Spectra”. The 30th Annual Symposium on Chemical Physics, University of Waterloo, Waterloo, Canada, November 6-8, (2015)
Hui Li, “Path Integral Monte Carlo Simulation of Superfluid in Doped Quantum Solution”. 2015 International Workshop on Frontiers of Theoretical and Computational Physics and Chemistry (WFTCPC'15), Northwest University, Xi'an, China, October 10-12, (2015).
Ruijie Xue, Zexing Qu, Hui Li, Jiali Gao, “A New Approach to Simulate Infrared Probe Spectra”，复杂体系计算统计力学研讨会，中国，北京，中科院化学研究所，10月23-25日，(2015).
Hui Li, "Path Integral Monte Carlo in Study of Microscopic Superfluid", Recent Advances in Quantum Dynamics and Thermodynamics of Complex System: The 15th ICQC Satellite Meeting, Peking Univeristy , Beijing, China, June 4-7, (2015)
Dan Hou, Xiao-Long Zhang, Hui Li, “A Full Intra- and Inter-molecular Potential Energy Surface, and Its Reduced-Dimension Treatment: A Case Study for H2O-Ar Dimer and H2O-(Ar)n Clusters”. International Workshop on Computational Science and Engineering (IWCSE 2014), City University of Hong Kong, Hong Kong, China, December 13-16, (2014)
Hui Li, “Microwave and Infrared Spectra of H2 Containing Complexes with CO, HCN, HCCH”. 14th Meeting Symposium on Molecular Spectroscopy, Tokyo University, Tokyo, Japan, May 15-18, (2014)
Hui Li, “Atomicand Molecular Superfluid Probed with a Molecular Rotor in Bosonic Clusters UsingPath-Integral Monte Carlo Method”. 2013复杂体系计算统计力学研讨会, 中国，上海， 复旦大学, 10月25日-27日, (2013)
Hui Li, "Onset of Phase Separation in Doped Quantum Clusters of Hydrogen-Helium Mixture: Is It Onset of Induced Superfluid?", International Conference on Computational Modeling Methods and Applications, Northeast Normal University, Changchun, China, September 27-28, (2013).
Hui Li, "Quantum Monte Carlo Study of Superfluid in Doped Mixed Helium-Hydrogen Clusters". International Conference on Theoretical and High Performance Computational Chemistry, Dalian Institute of Chemical and Physics, Dalian, China, July 21-25, (2013)
Hui Li, "Microscopic Superfluid: Path-Intergral Simulation of Nonclassical Rotations in Doped Quantum Clusters".国家自然科学基金委员会化学科学部举办的“物理化学青年学术交流研讨会”，中国，杭州，浙江大学，4月27-28日, (2013).
Hui Li, “Quantum Monte Carlo Prediction of Vibrational Frequency Shifts of OCS-(He)N Clusters”.12th Meeting Symposium on Molecular Spectroscopy,Sophia University, Tokyo, Japan, May 18-19, (2012)
Hui Li, “Nonclassical Rotations in Mixed Helium-Hydrogen Quantum Solutions Doped with a Chromophore Molecule”. MATRIX 2011 International Conference, University of British Columbia,Vancouver, Canada, July 10-15, (2011)
Hui Li, “Theoretical and Experimental Stuady of the Ro-vibrational Spectra of CO2-pH2-He Trimers”. 66th International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, USA, June 20-24, (2011)
Hui Li, “Quantum Monte Carlo Study of Superfluidity in Mixed Helium-Hydrogen Quantum Solutions Doped with a Chromophore Molecule”. 94th Canada Chemistry Conference and Exhibition,Montreal, Canada, June 5-9, (2011)
Hui Li, “Superfluidity in Mixed Helium-Hydrogen Quantum Solutions Doped with a Chromophore Molecule”. 11th Annual Centre for Research in Molecule Modeling (CERMM)Concordia University, Montreal, Canada,June 4-5, (2011)
Hui Li, “Molecular Superfluid in Doped Quantum Solutions”. International Symposium on Theoretical and Computational Chemistry -2010, High Performance Computing Simulations , Harbin, China, December 5-10, (2010)
Hui Li, Robert J. Le Roy, Pierre-Nicholas Roy and A.R.W. McKellar “Molecular Superfluid: Nonclassical Rotations in Doped Para-Hydrogen Clusters”. The 65th International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, Ohio, USA, June 21-25, (2010)
Hui Li, Pierre-Nicholas Roy and Robert J. Le Roy “Analytic Morse/Long-Range Potential Energy Surfaces and Predicted Vibrational Frequency Shifts for CO –(para-H2)n Clusters”. The 65th International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, Ohio, USA, June 21-25, (2010)
Hui Li, A.R.W. McKellar, Robert J. Le Roy and Pierre-Nicholas Roy “Theoretical and Experimental Study of the Infrared Spectra of (p-H2)2-CO2 Trimer”. The 65th International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, Ohio, USA, June 21-25, (2010)
Hui Li, Pierre-Nicholas Roy and Robert J. Le Roy “Analytic PES for CO2-H2 and Quantum Monte Carlo Simulation of Vibrational Shifts and Superfluidity in CO2 –(H2)n Clusters”. The 64th International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, Ohio, USA, June 18-22, (2009)
Hui Li, Pierre-Nicholas Roy and Robert J. Le Roy “Analytic PES for the Weakly Bound CO2-H2 System, and Quantum Monte Carlo Study of Vibrational Shifts and Superfluidity in para-Hydrogen Clusters”. The 91st Canadian Symposium on Chemistry, Hamition, Canada, May 30-June 3, (2009)
Hui Li, Robert J. Le Roy, Nicholas Blinov and Pierre-Nicholas Roy, “Shortcomings of a Reduced-Dimension Potential Energy Surface: Path-Integral Monte-Carlo Simulation of v3 Vibrational Shifts for CO2 in Hen Clusters”. The 24th Annual Symposium on Chemical Physics, University of Waterloo, Waterloo, Canada, November 7-9, (2008)
Hui Li, Robert J. Le Roy, Nicholas Blinov and Pierre-Nicholas Roy, “Quantum Monte Carlo Prediction of Vibrational Frequency Shifts of (He)N-CO2 Clusters”. The 63rd International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, Ohio, USA, June 16-20, (2008)
Hui Li, Tsuneo Hirano, Takayoshi Amano and Robert J. Le Roy, “Theoretical study of the potential energy surface for the reactions H3+ + CO → H2 + HCO+ and H3+ + CO → H2+HOC+”. The 63rd International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, Ohio, USA, June 18-20, (2008)
Hui Li and Robert J. Le Roy, “An Analytic Three-Dimensional Potential Energy Surface for CO2-He and its Predicted Infrared Spectrum”. The 62nd International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, Ohio, USA, June 18-22, (2007)
Hui Li and Robert J. Le Roy, “An Accurate ab initio Potential Energy Surface and Calculated Spectroscopic Constants for BeH2, BeD2 and BeHD”. The 61st International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, Ohio, USA, June 19-23, (2006)