| Coupled cation–anion dynamics enhances cation mobility in room-temperature superionic solid-state electrolytes Z Zhang, PN Roy, H Li, M Avdeev, LF Nazar Journal of the American Chemical Society 141 (49), 19360-19372, 2019 | 101 | 2019 |
| Long-range damping functions improve the short-range behaviour of ‘MLR’potential energy functions RJ Le Roy, CC Haugen, J Tao, H Li Molecular Physics 109 (3), 435-446, 2011 | 98 | 2011 |
| Molecular Superfluid: Nonclassical Rotations in Doped Para-Hydrogen Clusters H Li, RJ Le Roy, PN Roy, ARW McKellar Physical review letters 105 (13), 133401, 2010 | 89 | 2010 |
| Targeting superionic conductivity by turning on anion rotation at room temperature in fast ion conductors Z Zhang, H Li, K Kaup, L Zhou, PN Roy, LF Nazar Matter 2 (6), 1667-1684, 2020 | 78 | 2020 |
| Path-integral Monte Carlo simulation of ν3 vibrational shifts for CO2 in (He) n clusters critically tests the He–CO2 potential energy surface H Li, N Blinov, PN Roy, RJ Le Roy The Journal of chemical physics 130 (14), 2009 | 71 | 2009 |
| Analytic three-dimensional ‘MLR’potential energy surface for CO 2–He, and its predicted microwave and infrared spectra H Li, RJ Le Roy Physical Chemistry Chemical Physics 10 (28), 4128-4137, 2008 | 64 | 2008 |
| Standard‐free kinetic calibration for rapid on‐site analysis by solid‐phase microextraction G Ouyang, J Cai, X Zhang, H Li, J Pawliszyn Journal of separation science 31 (6‐7), 1167-1172, 2008 | 60 | 2008 |
| Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2–H2 H Li, PN Roy, RJ Le Roy The Journal of chemical physics 132 (21), 2010 | 59 | 2010 |
| “Adiabatic-hindered-rotor” treatment of the parahydrogen-water complex T Zeng, H Li, RJ Le Roy, PN Roy The Journal of chemical physics 135 (9), 2011 | 58 | 2011 |
| An “adiabatic-hindered-rotor” treatment allows para-H2 to be treated as if it were spherical H Li, PN Roy, RJ Le Roy The Journal of chemical physics 133 (10), 2010 | 58 | 2010 |
| Persistent molecular superfluid response in doped para-hydrogen clusters PL Raston, W Jäger, H Li, RJ Le Roy, PN Roy Physical Review Letters 108 (25), 253402, 2012 | 56 | 2012 |
| Diabatic-at-construction method for diabatic and adiabatic ground and excited states based on multistate density functional theory A Grofe, Z Qu, DG Truhlar, H Li, J Gao Journal of chemical theory and computation 13 (3), 1176-1187, 2017 | 53 | 2017 |
| Mechanism and structure studies of cinnamaldehyde/cyclodextrins inclusions by computer simulation and NMR technology Q Sun, P Tang, L Zhao, H Pu, Y Zhai, H Li Carbohydrate polymers 194, 294-302, 2018 | 40 | 2018 |
| The origins of intra-and inter-molecular vibrational couplings: A case study of H2O-Ar on full and reduced-dimensional potential energy surface D Hou, YT Ma, XL Zhang, H Li The Journal of Chemical Physics 144 (1), 2016 | 37 | 2016 |
| Quadrupole moment function and absolute infrared quadrupolar intensities for N2 H Li, RJ Le Roy The Journal of chemical physics 126 (22), 2007 | 37 | 2007 |
| Simulating Asymmetric Top Impurities in Superfluid Clusters: A para-Water Dopant in para-Hydrogen T Zeng, H Li, PN Roy The Journal of Physical Chemistry Letters 4 (1), 18-22, 2013 | 34 | 2013 |
| An ab initio potential energy surface and vibrational states of H Li, D Xie, H Guo The Journal of chemical physics 121 (9), 4156-4163, 2004 | 31 | 2004 |
| An intramolecular vibrationally excited intermolecular potential for He–OCS: Globally tested by simulation of vibrational shifts for OCS in HeN N= 1− 100 Clusters H Li, YT Ma The Journal of Chemical Physics 137 (23), 2012 | 26 | 2012 |
| An ab initio potential energy surface and predissociative resonances of HArF H Li, D Xie, H Guo The Journal of chemical physics 120 (9), 4273-4280, 2004 | 26 | 2004 |
| 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 H Li, XL Zhang, RJ Le Roy, PN Roy The Journal of Chemical Physics 139 (16), 2013 | 25 | 2013 |
Robert Le RoyUniversity of WaterlooVerified email at uwaterloo.ca
