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Hui Li - Publications

Affiliations: 
Institute of Theoretical Chemistry Jilin University, PR China 
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64 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Li J, Zeng T, Qu Z, Zhai Y, Li H. Energy transfer from two luteins to chlorophylls in light-harvesting complex II study by using exciton models with phase correction. Physical Chemistry Chemical Physics : Pccp. PMID 38093671 DOI: 10.1039/d3cp05278h  0.567
2023 Zhang XL, Yang SB, Hou D, Li H. An intramolecular vibrationally excited intermolecular potential energy surface and predicted 2OH overtone spectroscopy of HO-Kr. Physical Chemistry Chemical Physics : Pccp. PMID 37902029 DOI: 10.1039/d3cp04126c  0.392
2023 Li J, Zeng T, Zhai Y, Qu Z, Li H. Intermolecular resonance energy transfer between two lutein pigments in light-harvesting complex II studied by frenkel exciton models. Physical Chemistry Chemical Physics : Pccp. PMID 37665609 DOI: 10.1039/d3cp03092j  0.581
2023 Hu L, Yang J, Zhai Y, Yang J, Li H. Charge fluctuation drives anion rotation to enhance the conductivity of NaMPS (M = Si, Ge, Sn) superionic conductors. Physical Chemistry Chemical Physics : Pccp. 25: 7634-7641. PMID 36876726 DOI: 10.1039/d3cp00364g  0.51
2023 Li Y, Zhai Y, Li H. MLRNet: Combining the Physics-Motivated Potential Models with Neural Networks for Intermolecular Potential Energy Surface Construction. Journal of Chemical Theory and Computation. 19: 1421-1431. PMID 36826225 DOI: 10.1021/acs.jctc.2c01049  0.563
2022 Cong Y, Zhai Y, Chen X, Li H. The Accuracy of Semi-Empirical Quantum Chemistry Methods on Soot Formation Simulation. International Journal of Molecular Sciences. 23. PMID 36362159 DOI: 10.3390/ijms232113371  0.554
2022 Hou D, Zhai Y, Sun TT, Zhang XL, Li H. Vibrationally excited intermolecular potential energy surfaces and the predicted near infrared overtone ( = 2 ← 0) spectra of a HO-Ne complex. Physical Chemistry Chemical Physics : Pccp. PMID 35604277 DOI: 10.1039/d2cp01407f  0.684
2021 Cong Y, Zhai Y, Yang J, Grofe A, Gao J, Li H. Quantum vibration perturbation approach with polyatomic probe in simulating infrared spectra. Physical Chemistry Chemical Physics : Pccp. PMID 34932049 DOI: 10.1039/d1cp04490g  0.579
2021 Li Y, Liu J, Li J, Zhai Y, Yang J, Qu Z, Li H. A new permutation-symmetry-adapted machine learning diabatization procedure and its application in MgH system. The Journal of Chemical Physics. 155: 214102. PMID 34879675 DOI: 10.1063/5.0072004  0.575
2021 Xu S, Li Y, Wang D, Fang C, Luo C, Deng J, Hu L, Li H, Li H. Efficient prediction for high precision CO-N potential energy surface by stacking ensemble DNN. Journal of Computational Chemistry. PMID 34786734 DOI: 10.1002/jcc.26785  0.316
2020 Wang L, Zhang XL, Zhai Y, Nooijen M, Li H. Explicitly correlated ab initio potential energy surface and predicted rovibrational spectra for HO-N and DO-N complexes. The Journal of Chemical Physics. 153: 054303. PMID 32770926 DOI: 10.1063/5.0009098  0.68
2020 Hou D, Yang JT, Zhai Y, Zhang XL, Liu JM, Li H. Analytic intermolecular potential energy surface and first-principles prediction of the rotational profiles for a symmetric top ion-atom complex: A case study of HO-Ar. The Journal of Chemical Physics. 152: 214302. PMID 32505168 DOI: 10.1063/5.0007691  0.689
2019 Li H, Zhang XL, Zeng T, Le Roy RJ, Roy PN. Suppression of Parahydrogen Superfluidity in a Doped Nanoscale Bose Fluid Mixture. Physical Review Letters. 123: 093001. PMID 31524438 DOI: 10.1103/Physrevlett.123.093001  0.598
2019 Zhang XL, Ma YT, Zhai Y, Li H. Full quantum calculation of the rovibrational states and intensities for a symmetric top-linear molecule dimer: Hamiltonian, basis set, and matrix elements. The Journal of Chemical Physics. 151: 074301. PMID 31438702 DOI: 10.1063/1.5115496  0.674
2019 Zhang XL, Ma YT, Zhai Y, Li H. Erratum: "Analytic Morse/long-range potential energy surfaces and 'adiabatic-hindered-rotor' treatment for a symmetric top-linear molecule dimer: A case study of CHF-H" [J. Chem. Phys. 148, 124302 (2018)]. The Journal of Chemical Physics. 150: 209901. PMID 31153190 DOI: 10.1063/1.5105344  0.651
2019 Hirano T, Nagashima U, Jensen P, Li H. Ro-vibrationally averaged dipole moments of linear triatomic molecules Journal of Molecular Spectroscopy. 362: 29-36. DOI: 10.1016/J.Jms.2019.05.005  0.349
2018 Zhang XL, Ma YT, Zhai Y, Li H. Analytic Morse/long-range potential energy surfaces and "adiabatic-hindered-rotor" treatment for a symmetric top-linear molecule dimer: A case study of CHF-H. The Journal of Chemical Physics. 148: 124302. PMID 29604839 DOI: 10.1063/1.5024451  0.694
2018 Liu JM, Zhang XL, Zhai Y, Li H. Theoretical Study of Infrared Spectra of OCS-(pH), OCS-(oD), OCS-(HD)and Mixed OCS-pH-He Trimers. The Journal of Physical Chemistry. A. PMID 29494164 DOI: 10.1021/Acs.Jpca.7B12708  0.618
2018 Liu JM, Zhai Y, Zhang XL, Li H. Intermolecular configurations dominated by quadrupole-quadrupole electrostatic interactions: explicit correlation treatment of the five-dimensional potential energy surface and infrared spectra for the CO-N2 complex. Physical Chemistry Chemical Physics : Pccp. PMID 29300056 DOI: 10.1039/C7Cp06854A  0.701
2018 Li H, Ma L, Yin H, Shi Y. Effect of intramolecular and intermolecular hydrogen bonding on the ESIPT process in DEAHB molecule Chinese Physics B. 27: 98201. DOI: 10.1088/1674-1056/27/9/098201  0.309
2018 Zhai Y, Li H, Le Roy R J. Constructing high-accuracy intermolecular potential energy surface with multi-dimension Morse/Long-Range model Molecular Physics. 116: 843. DOI: 10.1080/00268976.2018.1429687  0.66
2018 Li H, Han J, Zhao H, Liu X, Ma L, Sun C, Yin H, Shi Y. Investigation of the Intermolecular Hydrogen Bonding Effects on the Intramolecular Charge Transfer Process of Coumarin 340 in Tetrahydrofuran Solvent Journal of Cluster Science. 29: 585-592. DOI: 10.1007/S10876-018-1371-9  0.306
2017 Liu JM, Zhai Y, Li H. Explicit correlation treatment of the six-dimensional potential energy surface and predicted infrared spectra for OCS-H2. The Journal of Chemical Physics. 147: 044313. PMID 28764338 DOI: 10.1063/1.4996086  0.701
2017 Grofe A, Qu Z, Truhlar DG, Li H, Gao J. Diabatic-At-Construction (DAC) Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory. Journal of Chemical Theory and Computation. PMID 28135420 DOI: 10.1021/Acs.Jctc.6B01176  0.306
2017 Xue RJ, Grofe A, Yin H, Qu Z, Gao J, Li H. Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules. Journal of Chemical Theory and Computation. 13: 191-201. PMID 28068771 DOI: 10.1021/Acs.Jctc.6B00733  0.393
2017 Hou D, Zhang X, Zhai Y, Li H. 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 Chinese Journal of Chemical Physics. 30: 776-788. DOI: 10.1063/1674-0068/30/Cjcp1712231  0.686
2016 Gao T, Li H, Li W, Li L, Fang C, Li H, Hu L, Lu Y, Su ZM. A machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databases. Journal of Cheminformatics. 8: 24. PMID 27148408 DOI: 10.1186/S13321-016-0133-7  0.317
2016 Hou D, Ma YT, Zhang XL, Li H. The origins of intra- and inter-molecular vibrational couplings: A case study of H2O-Ar on full and reduced-dimensional potential energy surface. The Journal of Chemical Physics. 144: 014301. PMID 26747800 DOI: 10.1063/1.4939089  0.464
2016 Liu X, Hou D, Thomas J, Li H, Xu Y. Ro-vibrational spectrum of H2O-Ne in the ν2 H2O bending region: A combined ab initio and experimental investigation Journal of Molecular Spectroscopy. 330: 236-247. DOI: 10.1016/J.Jms.2016.08.011  0.394
2016 Hou D, Ma Y, Zhang X, Li H. A full-dimension intra- and inter-molecular ab initio potential energy surface and predicted infrared spectra for H2O-He Journal of Molecular Spectroscopy. 330: 217-227. DOI: 10.1016/J.Jms.2016.07.009  0.464
2016 Ma Y, Zhao Y, Hou D, Li H. Free rotor model or rigid rotor model for CH3F-Ne complex and comparison with other CH3F-rare gas systems Chemical Research in Chinese Universities. 32: 818-826. DOI: 10.1007/S40242-016-6109-3  0.42
2015 Li H, Zhong Z, Li L, Gao R, Cui J, Gao T, Hu LH, Lu Y, Su ZM, Li H. A cascaded QSAR model for efficient prediction of overall power conversion efficiency of all-organic dye-sensitized solar cells. Journal of Computational Chemistry. 36: 1036-46. PMID 25773984 DOI: 10.1002/Jcc.23886  0.301
2015 Zeng T, Li H, Roy P. Potential generation and path-integral Monte Carlo in study of microscopic superfluidity International Journal of Quantum Chemistry. 115: 535-540. DOI: 10.1002/Qua.24815  0.329
2014 Faruk N, Schmidt M, Li H, Le Roy RJ, Roy PN. First-principles prediction of the Raman shifts in parahydrogen clusters. The Journal of Chemical Physics. 141: 014310. PMID 25005292 DOI: 10.1063/1.4885275  0.686
2014 Ma YT, Zeng T, Li H. Analytical Morse/long-range model potential and predicted infrared and microwave spectra for a symmetric top-atom dimer: a case study of CH₃F-He. The Journal of Chemical Physics. 140: 214309. PMID 24908010 DOI: 10.1063/1.4879956  0.449
2014 Zhang X, Li H, Roy RJL, Roy P. Microwave and infrared spectra of CO–(pH2)2, CO–(oD2)2, and mixed CO–pH2–He trimers Theoretical Chemistry Accounts. 133: 1568. DOI: 10.1007/S00214-014-1568-4  0.369
2013 Li H, Zhang XL, Le Roy RJ, Roy PN. Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO-H2 dimer and frequency shifts of CO in (para-H2)N N = 1-20 clusters. The Journal of Chemical Physics. 139: 164315. PMID 24182037 DOI: 10.1063/1.4826595  0.7
2012 Li H, Ma YT. An intramolecular vibrationally excited intermolecular potential for He-OCS: Globally tested by simulation of vibrational shifts for OCS in HeNN = 1 - 100  Clusters. The Journal of Chemical Physics. 137: 234310. PMID 23267489 DOI: 10.1063/1.4772186  0.458
2012 Raston PL, Jäger W, Li H, Le Roy RJ, Roy PN. Persistent molecular superfluid response in doped para-hydrogen clusters. Physical Review Letters. 108: 253402. PMID 23004599 DOI: 10.1103/Physrevlett.108.253402  0.606
2012 Li HZ, Hu LH, Tao W, Gao T, Li H, Lu YH, Su ZM. A promising tool to achieve chemical accuracy for density functional theory calculations on Y-NO homolysis bond dissociation energies. International Journal of Molecular Sciences. 13: 8051-70. PMID 22942689 DOI: 10.3390/Ijms13078051  0.384
2012 Ing C, Hinsen K, Yang J, Zeng T, Li H, Roy P. A path-integral Langevin equation treatment of low-temperature doped helium clusters Journal of Chemical Physics. 136: 224309-224309. PMID 22713049 DOI: 10.1063/1.4726507  0.328
2012 Wang JN, Xu HL, Sun SL, Gao T, Li HZ, Li H, Su ZM. An effective method for accurate prediction of the first hyperpolarizability of alkalides. Journal of Computational Chemistry. 33: 231-6. PMID 22045548 DOI: 10.1002/Jcc.21969  0.317
2011 Zeng T, Li H, Le Roy RJ, Roy PN. "Adiabatic-hindered-rotor" treatment of the parahydrogen-water complex. The Journal of Chemical Physics. 135: 094304. PMID 21913760 DOI: 10.1063/1.3626840  0.609
2011 Li HZ, Tao W, Gao T, Li H, Lu YH, Su ZM. Improving the accuracy of Density Functional Theory (DFT) calculation for homolysis bond dissociation energies of Y-NO bond: generalized regression neural network based on grey relational analysis and principal component analysis. International Journal of Molecular Sciences. 12: 2242-61. PMID 21731439 DOI: 10.3390/Ijms12042242  0.361
2011 Li H, McKellar AR, Le Roy RJ, Roy PN. Theoretical and experimental study of weakly bound CO2-(pH2)2 trimers. The Journal of Physical Chemistry. A. 115: 7327-37. PMID 21627164 DOI: 10.1021/Jp200810F  0.609
2011 Le Roy RJ, Haugen CC, Tao J, Li H. Long-range damping functions improve the short-range behaviour of 'MLR' potential energy functions Molecular Physics. 109: 435-446. DOI: 10.1080/00268976.2010.527304  0.63
2011 Wang L, Xie D, Guo H, Li H, Le Roy RJ, Roy PN. Superfluid response of 4HeN-N2O clusters probed by path integral Monte Carlo simulations Journal of Molecular Spectroscopy. 267: 136-143. DOI: 10.1016/J.Jms.2011.03.007  0.697
2010 Li H, Le Roy RJ, Roy PN, McKellar AR. Molecular superfluid: nonclassical rotations in doped para-hydrogen clusters. Physical Review Letters. 105: 133401. PMID 21230772 DOI: 10.1103/Physrevlett.105.133401  0.586
2010 Li H, Roy PN, Le Roy RJ. An "adiabatic-hindered-rotor" treatment allows para-H(2) to be treated as if it were spherical. The Journal of Chemical Physics. 133: 104305. PMID 20849170 DOI: 10.1063/1.3476465  0.63
2010 Li H, Roy PN, Le Roy RJ. Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2-H2. The Journal of Chemical Physics. 132: 214309. PMID 20528024 DOI: 10.1063/1.3428619  0.694
2010 Li H, Liu Y, Jäger W, Le Roy RJ, Roy PN. Theoretical study of the microwave spectrum of isotopologues of OCS-(He)2 Canadian Journal of Chemistry. 88: 1146-1153. DOI: 10.1139/V10-116  0.659
2009 Li H, Le Roy RJ, McCourt FR. Predicted bound states and microwave spectrum of N2-He van der Waals complexes. The Journal of Chemical Physics. 130: 244503. PMID 19566162 DOI: 10.1063/1.3157776  0.619
2009 Gao T, Shi LL, Li HB, Zhao SS, Li H, Sun SL, Su ZM, Lu YH. Improving the accuracy of low level quantum chemical calculation for absorption energies: the genetic algorithm and neural network approach. Physical Chemistry Chemical Physics : Pccp. 11: 5124-9. PMID 19562144 DOI: 10.1039/B812492B  0.387
2009 Gao T, Sun SL, Shi LL, Li H, Li HZ, Su ZM, Lu YH. An accurate density functional theory calculation for electronic excitation energies: the least-squares support vector machine. The Journal of Chemical Physics. 130: 184104. PMID 19449905 DOI: 10.1063/1.3126773  0.386
2009 Li H, Blinov N, Roy PN, Le Roy RJ. Path-integral Monte Carlo simulation of nu3 vibrational shifts for CO2 in (He)n clusters critically tests the He-CO2 potential energy surface. The Journal of Chemical Physics. 130: 144305. PMID 19368443 DOI: 10.1063/1.3109897  0.661
2008 Li H, Hirano T, Amano T, Le Roy RJ. Pathways and reduced-dimension five-dimensional potential energy surface for the reactions H3+ + CO-->H2+HCO+ and H3+ + CO-->H2+HOC+. The Journal of Chemical Physics. 129: 244306. PMID 19123506 DOI: 10.1063/1.3041494  0.668
2008 Li H, Le Roy RJ. Analytic three-dimensional 'MLR' potential energy surface for CO(2)-He, and its predicted microwave and infrared spectra. Physical Chemistry Chemical Physics : Pccp. 10: 4128-37. PMID 18612516 DOI: 10.1039/B800718G  0.687
2007 Li H, Le Roy RJ. Quadrupole moment function and absolute infrared quadrupolar intensities for N2. The Journal of Chemical Physics. 126: 224301. PMID 17581048 DOI: 10.1063/1.2739524  0.649
2007 Li H, Le Roy RJ. Spectroscopic properties of MgH2, MgD2, and MgHD calculated from a new ab initio potential energy surface. The Journal of Physical Chemistry. A. 111: 6248-55. PMID 17580839 DOI: 10.1021/Jp072510M  0.676
2007 Li H, Shi L, Zhang M, Su Z, Wang X, Hu L, Chen G. Improving the accuracy of density-functional theory calculation: the genetic algorithm and neural network approach. The Journal of Chemical Physics. 126: 144101. PMID 17444695 DOI: 10.1063/1.2715579  0.351
2006 Li H, Le Roy RJ. An accurate ab initio potential energy surface and calculated spectroscopic constants for BeH2, BeD2, and BeHD. The Journal of Chemical Physics. 125: 44307. PMID 16942142 DOI: 10.1063/1.2212933  0.685
2005 Li H, Xie D, Guo H. A reliable ab initio potential energy surface and vibrational states for the ground electronic state of HgH2(X1Sigma+g). The Journal of Chemical Physics. 122: 144314. PMID 15847529 DOI: 10.1063/1.1876132  0.607
2004 Li H, Xie D, Guo H. An ab initio potential energy surface and vibrational states of MgH2(1(1)A'). The Journal of Chemical Physics. 121: 4156-63. PMID 15332962 DOI: 10.1063/1.1777215  0.614
2004 Li H, Xie D, Guo H. An ab initio potential energy surface and predissociative resonances of HArF. The Journal of Chemical Physics. 120: 4273-80. PMID 15268596 DOI: 10.1063/1.1643714  0.649
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