Yu Zhai

发表

Studies of the binding properties of the food preservative thiabendazole to DNA by computer simulations and NMR relaxation

Hongyu Pu, Peixiao Tang, Qiaomei Sun, 2018, RSC advances.

Two solid forms of tauroursodeoxycholic acid and the effects of milling and storage temperature on solid-state transformations.

K. Xu, Peixiao Tang, Hui Li, 2015, International journal of pharmaceutics.

Binding mechanism of tauroursodeoxycholic acid to human serum albumin: insights from NMR relaxation and docking simulations

K. Xu, Di Wu, Hui Li, 2015 .

Basis sets dependency in constructing spectroscopy-accuracy Ab Initio global electric dipole moment functions

Hui Li, Yu Zhai, 2022, Chinese Journal of Chemical Physics.

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

Hui Li, F. McCourt, Yu Zhai, 2022, Journal of Quantitative Spectroscopy and Radiative Transfer.

Interaction of inosine with human serum albumin as determined by NMR relaxation data and fluorescence methodology

Di Wu, Hui Li, Qing Wang, 2016 .

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.

Hui Li, Xiao-Long Zhang, Yu Zhai, 2018, The Journal of chemical physics.

The Accuracy of Semi-Empirical Quantum Chemistry Methods on Soot Formation Simulation

Xin Chen, Yu Zhai, Hui Li, 2022, International journal of molecular sciences.

Theoretical Study of Infrared Spectra of OCS-( pH2)2, OCS-( oD2)2, OCS-(HD)2, and Mixed OCS- pH2-He Trimers.

Hui Li, Xiao-Long Zhang, Yu Zhai, 2018, The journal of physical chemistry. A.

Molecular recognition patterns between vitamin B12 and human serum albumin explored through STD-NMR and spectroscopic methods.

Wenjing Wang, Qiaomei Sun, Zili Suo, 2021, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Mechanism and structure studies of cinnamaldehyde/cyclodextrins inclusions by computer simulation and NMR technology.

Hongyu Pu, Ludan Zhao, Peixiao Tang, 2018, Carbohydrate polymers.

Effect of milling conditions on solid-state amorphization of glipizide, and characterization and stability of solid forms.

K. Xu, Hui Li, Di Wu, 2016, Journal of pharmaceutical and biomedical analysis.

Effect of preparation processes and structural insight into the supermolecular system: Bisacodyl and β-cyclodextrin inclusion complex.

K. Xu, Hui Li, Lili Wang, 2016, Materials science & engineering. C, Materials for biological applications.

Insights into protein recognition for γ-lactone essences and the effect of side chains on interaction via microscopic, spectroscopic, and simulative technologies.

Hongyu Pu, Ludan Zhao, Peixiao Tang, 2019, Food Chemistry.

Constructing high-accuracy intermolecular potential energy surface with multi-dimension Morse/Long-Range model

R. Le Roy, Hui Li, Yu Zhai, 2018 .

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

M. Nooijen, Lu Wang, Hui Li, 2020, The Journal of chemical physics.

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.

D. Hou, Hui Li, Xiao-Long Zhang, 2020, The Journal of chemical physics.

Preparation of a carboxymethyl β-cyclodextrin polymer and its rapid adsorption performance for basic fuchsin

Hongyu Pu, Ludan Zhao, Peixiao Tang, 2020, RSC advances.

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.

Hui Li, Xiao-Long Zhang, Yu Zhai, 2018, Physical chemistry chemical physics : PCCP.

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

Hui Li, Yu Zhai, Jingmin Liu, 2017, The Journal of chemical physics.

Quantum Vibration Perturbation Approach with Poly-atomic Probe in Simulating Infrared Spectra

Jiali Gao, Hui Li, Adam Grofe, 2021, Physical Chemistry Chemical Physics.

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

Hui Li, Xiao-Long Zhang, Yu Zhai, 2019, The Journal of chemical physics.

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 †

D. Hou, Hui Li, Xiao-Long Zhang, 2017 .

MLRNet: Combining the Physics-Motivated Potential Models with Neural Networks for Intermolecular Potential Energy Surface Construction.

Hui Li, Yu Zhai, Youngtang Li, 2023, Journal of chemical theory and computation.

A new permutation-symmetry-adapted machine learning diabatization procedure and its application in MgH2 system.

Zexing Qu, Hui Li, Yu Zhai, 2021, The Journal of chemical physics.

Cyclodextrin and its derivatives as effective excipients for amorphous ulipristal acetate systems

Hui Li, Zili Suo, Yu Zhai, 2022, RSC Advances.

Interaction mechanism of olaparib binding to human serum albumin investigated with NMR relaxation data and computational methods

Pengchi Deng, Qiaomei Sun, Na Gan, 2018, RSC advances.

Characterizing the interaction between methyl ferulate and human serum albumin by saturation transfer difference NMR

Wenjing Wang, Qiaomei Sun, Na Gan, 2020, RSC advances.

Peng: A program for transport properties of low-density binary gas mixtures

Hui Li, F. McCourt, Yu Zhai, 2022, Comput. Phys. Commun..