List of works - Hui Li

"Adiabatic-hindered-rotor" treatment of the parahydrogen-water complex

scientific article published in September 2011

A path-integral Langevin equation treatment of low-temperature doped helium clusters

scientific article published in June 2012

A reliable ab initio potential energy surface and vibrational states for the ground electronic state of HgH2(X1Sigma+g).

scientific article published in April 2005

Ab initio potential energy functions, spectroscopy and thermal physics for krypton-contained rare gas dimers

scientific article published in 2022

An "adiabatic-hindered-rotor" treatment allows para-H(2) to be treated as if it were spherical

scientific article published on 01 September 2010

An ab initio potential energy surface and predissociative resonances of HArF

scientific article published on 01 March 2004

An ab initio potential energy surface and vibrational states of MgH2(1(1)A').

scientific article

An accurate ab initio potential energy surface and calculated spectroscopic constants for BeH2, BeD2, and BeHD

scientific article published on 01 July 2006

An intramolecular vibrationally excited intermolecular potential for He-OCS: Globally tested by simulation of vibrational shifts for OCS in HeNN = 1 - 100 Clusters

scientific article published in December 2012

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.

scientific article published in March 2018

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

scientific article published in October 2013

Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2-H2.

scientific article published in June 2010

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

scientific article published on 01 June 2020

Analytic three-dimensional 'MLR' potential energy surface for CO(2)-He, and its predicted microwave and infrared spectra

scientific article published on 4 June 2008

Analytical Morse/long-range model potential and predicted infrared and microwave spectra for a symmetric top-atom dimer: a case study of CH₃F-He

scientific article published in June 2014

Coupled Cation-Anion Dynamics Enhances Cation Mobility in Room-Temperature Superionic Solid-State Electrolytes

scientific article published on 27 November 2019

Erratum: "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)]

scientific article published on 01 May 2019

Explicit correlation treatment of the six-dimensional potential energy surface and predicted infrared spectra for OCS-H2.

scientific article published in July 2017

Explicitly correlated ab initio potential energy surface and predicted rovibrational spectra for H2O-N2 and D2O-N2 complexes

scientific article published on 01 August 2020

First-principles prediction of the Raman shifts in parahydrogen clusters

article

Full quantum calculation of the rovibrational states and intensities for a symmetric top-linear molecule dimer: Hamiltonian, basis set, and matrix elements

scientific article published on 01 August 2019

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

scientific article published on 4 January 2018

Long-range damping functions improve the short-range behaviour of ‘MLR’ potential energy functions

article

Molecular superfluid: nonclassical rotations in doped para-hydrogen clusters

scientific article published on 23 September 2010

Path-integral Monte Carlo simulation of nu3 vibrational shifts for CO2 in (He)n clusters critically tests the He-CO2 potential energy surface

scientific article published on 01 April 2009

Pathways and reduced-dimension five-dimensional potential energy surface for the reactions H3+ + CO-->H2+HCO+ and H3+ + CO-->H2+HOC+

scientific article published on 01 December 2008

Persistent molecular superfluid response in doped para-hydrogen clusters

scientific article published on 19 June 2012

Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules.

scientific article published on 7 December 2016

Predicted bound states and microwave spectrum of N2-He van der Waals complexes

scientific article published on 01 June 2009

Quadrupole moment function and absolute infrared quadrupolar intensities for N2

scientific article published on 01 June 2007

Simulating Asymmetric Top Impurities in Superfluid Clusters: A para-Water Dopant in para-Hydrogen.

scientific article published on 13 December 2012

Spectroscopic properties of MgH2, MgD2, and MgHD calculated from a new ab initio potential energy surface

scientific article published on 20 June 2007

Standard-free kinetic calibration for rapid on-site analysis by solid-phase microextraction