| 1 |
Coupled Cation-Anion Dynamics Enhances Cation Mobility in Room Temperature Superionic Solid-State Electrolytes
|
期刊论文 |
Zhizhen Zhang;Pierre-Nicholas Roy;Hui Li;Maxim Avdeev;Linda F Nazar |
| 2 |
CO2 Diffusion in Various Carbonated Beverages: A Molecular Dynamics Study
|
期刊论文 |
Lv Ji;Ren Kaixin;Chen Yakun |
| 3 |
Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules
|
期刊论文 |
Rui-Jie Xue;Adam Grofe;He Yin;Zexing Qu;Jiali Gao;Hui Li |
| 4 |
Explicit correlation treatment of the six-dimensional potential energy surface and predicted infrared spectra for OCS-H-2
|
期刊论文 |
Liu Jing Min;Zhai Yu;Li Hui |
| 5 |
Targeting Superionic Conductivity by Turning on Anion Rotation at Room Temperature in Fast Ion Conductors
|
期刊论文 |
Zhang Zhizhen;Hui Li;Kavish Kaup;Laidong Zhou;Pierre-Nicholas Roy;Linda F. Nazar |
| 6 |
Theoretical Study of Infrared Spectra of OCS-(pH2)2, OCS-(oD2)2, OCS-(HD)2 and Mixed OCS-pH2-He Trimers
|
期刊论文 |
Jing-Min Liu;Xiao-Long Zhang;Yu Zhai;Hui Li |
| 7 |
Explicitly correlated ab initio potential energy surface and predicted rovibrational spectra for H2O-N2 and D2O-N2 complexes.
|
期刊论文 |
Lu Wang;Xiao-Long Zhang;Yu Zhai;Marcel Nooijen;Hui Li |
| 8 |
Molecular-bond breaking induced by interatomic decay processes
|
期刊论文 |
Tsveta Miteva;Petra Votavová;Přemysl Kolorenč;Peng Bao;Selma Engin;Jiali Gao;Frank Otto;Nicolas Sisourat;Ying-Chih Chiang |
| 9 |
A new permutation-symmetry-adapted machine learning diabatization procedure and its application in MgH2 system
|
期刊论文 |
You Li;Jingmin Liu;Jiarui Li;Yu Zhai;Jitai Yang;Zexing Qu;Hui Li |
| 10 |
Efficient prediction for high precision CO‐N2 potential energy surface by stacking ensemble DNN
|
期刊论文 |
Shanshan Xu;You Li;Donghan Wang;Chao Fang;Chengwei Luo;Jiankun Deng;LiHong Hu;Hui Li;Hongzhi Li |
| 11 |
Quantum vibration perturbation approach with polyatomic probe in simulating infrared spectra
|
期刊论文 |
Yang Cong;Yu Zhai;Jitai Yang;Adam Grofe;Jiali Gao;Hui Li |
| 12 |
非键体系中计算红外光谱学的发展与应用:量子与经典体系
|
期刊论文 |
翟羽;李佳芮;李辉 |
| 13 |
Suppression of Parahydrogen Superfluidity in a Doped Nanoscale Bose Fluid Mixture
|
期刊论文 |
Hui Li;Xiao-Long Zhang;Tao Zeng;Robert J. Le Roy;Pierre-Nicholas Roy |
| 14 |
Constructing high-accuracy intermolecular potential energy surface with multi-dimension Morse/Long-Range model
|
期刊论文 |
Zhai Yu;Li Hui;Le Roy Robert J. |
| 15 |
Active-Site Heterogeneity of Lactate Dehydrogenase
|
期刊论文 |
Yin He;Li Hui;Grofe Adam;Gao Jiali |
| 16 |
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.
|
期刊论文 |
Hui Li;Dan Hou;Jing-Min Liu;Yu Zhai;Xiao-Long Zhang;Ji-Tai Yang |
| 17 |
Enhanced vibrational solvatochromism and spectral diffusion by electron rich substituents on small molecule silanes
|
期刊论文 |
Olson Courtney M.;Grofe Adam;Huber Christopher J.;Spector Ivan C.;Gao Jiali;Massari Aaron M. |
| 18 |
Comment on “Substrate Folding Modes in Trichodiene Synthase: A Determinant of Chemo- and Stereoselectivity”
|
期刊论文 |
Mudit Dixit;Michal Weitman;Jiali Gao;Dan T.Major |
| 19 |
Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations
|
期刊论文 |
Zhou Shaoyuan;Wang Yingjie;Gao Jiali |
| 20 |
Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules
|
期刊论文 |
Ruoqi Zhao;Adam Grofe;Zikuan Wang;Peng Bao;Xin Chen;Wenjian Liu;Jiali Gao |
| 21 |
Origin of Thiocyanate Spectral Shifts in Water and Organic Solvents (Accepted)
|
期刊论文 |
Ruoqi Zhao;Joseph C. Shirley;Euihyun Lee;Adam Grofe;Hui Li;Carlos R. Baiz;Jiali Gao |
| 22 |
Dynamical and allosteric regulation of photoprotection in light harvesting complex II
|
期刊论文 |
Li Hao;Wang Yingjie;Ye Manping;Li Shanshan;Li Deyong;Ren Haisheng;Wang Mohan;Du Luchao;Li Heng;Veglia Gianluigi;Gao Jiali;Weng Yuxiang |
| 23 |
Dynamics and mechanism of light harvesting in UV photoreceptor UVR8
|
期刊论文 |
Xiankun Li;Zhenyun Liu;Haisheng Ren;Mainak Kundu;Lijuan Wang;Jiali Gao;Dongping Zhong |
| 24 |
Three-Dimensional ab initio Potential Energy Surface and Predicted Spectra for the CH4-Ne Complex
|
期刊论文 |
Xiaolong Zhang;Hui Li |
| 25 |
Rationalization spectrum of H2O-Ne in the m2 H2O bending region: A combined ab initio and experimental investigation
|
期刊论文 |
Xunchen Liu;Dan Hou;Javix Thomas;Hui Li;Yunjie Xu |
| 26 |
Full quantum calculation of the rovibrational states and intensities for a symmetric top-linear molecule dimer: Hamiltonian, basis set, and matrix elements
|
期刊论文 |
Zhang Xiao-Long;Ma Yong-Tao;Zhai Yu;Li Hui |
| 27 |
Block-Localized Excitation for Excimer Complex and Diabatic Coupling
|
期刊论文 |
Bao Peng;Hettich Christian P.;Shi Qiang;Gao Jiali |
| 28 |
Why Can Normal Palladium Catalysts Efficiently Mediate Aerobic C-H Hydroxylation of Arylpyridines by Intercepting Aldehyde Autoxidation? A Nascent Palladium(III)-Peracid Intermediate Makes a Difference.
|
期刊论文 |
Lili Yang;Jiali Gao;Yong Wang;Qiaohong Zhang |
| 29 |
Ro-vibrationally averaged dipole moments of linear triatomic molecules
|
期刊论文 |
Tsuneo Hirano;Umpei Nagashima;Per Jensen;Hui Li |
| 30 |
Deuterium Isotope Effects on Acid-Base Equilibrium of Organic Compounds
|
期刊论文 |
Meiyi Liu;Jiali Gao |
| 31 |
CARNOT: a Fragment-Based Direct Molecular Dynamics and Virtual–Reality Simulation Package for Reactive Systems (DOI:10.1021/acs.jctc.1c01032)
|
期刊论文 |
Xin Chen;Meiyi Liu;Jiali Gao |
| 32 |
Variational Energy Decomposition Analysis of Charge-Transfer Interactions between Metals and Ligands in Carbonyl Complexes.
|
期刊论文 |
Jingting Han;Adam Grofe;Jiali Gao |
| 33 |
Analytic Morse/long-range potential energy surfaces and "adiabatic-hindered-rotor" treatment for a symmetric top-linear molecule dimer: A case study of CH3F-H-2
|
期刊论文 |
Zhang Xiao-Long;Ma Yong-Tao;Zhai Yu;Li Hui |
| 34 |
A full-dimension intra- and inter-molecular ab initio potential energy surface and predicted infrared spectra for H2O-He
|
期刊论文 |
Dan Hou;Yong-Tao Ma;Xiao-Long Zhang;Hui Li |
| 35 |
A leap in quantum efficiency through light harvesting in photoreceptor UVR8
|
期刊论文 |
Xiankun Li;Haisheng Ren;Mainak Kundu;Zheyun Liu;Frank W. Zhong;Lijuan Wang;Jiali Gao;Dongping Zhong |
| 36 |
Fragment Exchange Potential for Realizing Pauli Deformation of Interfragment Interactions
|
期刊论文 |
Chen Xin;Jiali Gao |
| 37 |
Intermolecular configurations dominated by quadrupole-quadrupole electrostatic interactions: explicit correlation treatment of the five-dimensional potential energy surface and infrared spectra for the CO-N-2 complex
|
期刊论文 |
Liu Jing-Min;Zhai Yu;Zhang Xiao-Long;Li Hui |
| 38 |
Beyond Kohn Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory
|
期刊论文 |
Gao Jiali;Grofe Adam;Ren Haisheng;Bao Peng |
| 39 |
Enhanced receptor binding of SARS-CoV-2 through networks of hydrogen-bonding and hydrophobic interactions
|
期刊论文 |
Wang Yingjie;Liu Meiyi;Gao Jiali |
| 40 |
Dynamics and mechanism of dimer dissociation of photoreceptor UVR8
|
期刊论文 |
Xiankun Li;Zheyun Liu;Haisheng Ren;Mainak Kundu;Frank W. Zhong;Lijuan Wang;Jiali Gao;Dongping Zhong |
| 41 |
Basis sets dependency in constructing spectroscopy-accuracy ab initio global electric dipole moment functions (https://cjcp.ustc.edu.cn/hxwlxb/article/id/7111c96e-05fe-4e20-9374-1582774e1ffd)
|
期刊论文 |
Yu Zhai;Hui Li |
| 42 |
Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states
|
期刊论文 |
Ruoqi Zhao;Christian P. Hettich;Xin Chen;Jiali Gao |
