2017

  • Tsuneo Hirano, Hui Li and Takayoshi Amano
    “Intramolecular Vibrational Energy Redistribution in the Reaction H3+ + CO→HCO+/HOC+ + H2”,
    to be submitted.
  • Hui Li, Xiao-Long Zhang, Tao Zeng, Robert J. Le Roy and Pierre-Nicholas Roy
    "Onset of phase separation in a microscopic superfluid mixture",
    to be submitted.
  • 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., accepted. doi: 10.1039/C7CP06854A
  • 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

2015

  • 马永涛, 李辉
    “CH3F-Ar 体系的高精度势能面及预测的振转光谱”,
    中国科学:化学,庆祝黎乐民院士 80 华诞专刊(约稿),2015, 45(12): 1345-1360. doi:10.1360/N032015-00103
  • 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
  • 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

会议报告精选

  • 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).
  • 李辉, “分子振动的非谐性、振动模间耦合及多参考效应对速率常数的影响”. 中国化学会第30届学术年会,中国,大连,大连理工大学,7月1日-4日(2016).
  • 李辉, “量子振动微扰方法及应用”. 中国化学会第30届学术年会,中国,大连,大连理工大学,7月1日-4日(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)
  • 李辉, “量子溶剂中的分子超流”,中国化学会第29届学术年会,化学动力学分会,中国,北京,北京大学,8月4-7日, (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).
  • 李辉, “量子混合溶剂中的微观超流”,中国化学会第28届学术年会,理论与计算化学分会,中国,成都,四川大学,4月13-16日, (2012).
  • 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)

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