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Molecular dynamics simulation and modelling on the dust-wall interactions in tokamak 期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2022, 卷号: 572
作者:  Niu, Guo-Jian;  Xu, Qian;  Yang, Zhong-Shi;  He, Tao;  Nian, Fei-Fei;  Wang, Rong;  Luo, Guang-Nan
收藏  |  浏览/下载：72/0  |  提交时间：2022/12/23
Molecular dynamics  Wall  Plasma -facing material  Dust  Material damage  
A spectroscopic approach to identifying the out-of-plane conformations of Ni(II) meso-tetraphenylporphyrin in solution 期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2022, 卷号: 1269
作者:  Wang, Shenhao;  Huang, Qing
收藏  |  浏览/下载：54/0  |  提交时间：2022/12/23
NiTPP  Out-of-plane deformations  DFT  Molecular dynamics  Raman spectroscopy  1 H-NMR  
Rational Design by Structural Biology of Industrializable, Long-Acting Antihyperglycemic GLP-1 Receptor Agonists 期刊论文
PHARMACEUTICALS, 2022, 卷号: 15
作者:  Sun, Lei;  Zheng, Zhi-Ming;  Shao, Chang-Sheng;  Zhang, Zhi-Yong;  Li, Ming-Wei;  Wang, Li;  Wang, Han;  Zhao, Gen-Hai;  Wang, Peng
收藏  |  浏览/下载：53/0  |  提交时间：2022/12/22
glucagon-like peptide-1  GLP-1 receptor agonist  functional protein design  molecular dynamics simulation  long-acting antihyperglycemic  

Structures and energetics of multiple helium atoms in a tungsten monovacancy

 期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2022, 卷号: 561
作者:  Song, Chi;  Hou, Jie;  Kong, Xiang-Shan;  Chen, L.;  Wang, Sake;  Liu, C. S.
收藏  |  浏览/下载：47/0  |  提交时间：2022/12/23
Helium cluster  Vacancy  Tungsten  Atomistic structure  ab initio molecular dynamics  
Evolution of Dislocation Loops in 30 keV He+-Irradiated W-0.5% ZrC Alloys: In Situ TEM Observations and Molecular Dynamics Simulations 期刊论文
ACS APPLIED ENERGY MATERIALS, 2022
作者:  Liu, Xinyi;  Chen, Zhe;  Wang, Hao;  Li, Yipeng;  Xie, Zhuoming;  Liu, Xiang;  Ran, Guang
收藏  |  浏览/下载：69/0  |  提交时间：2022/03/28
plasma-facing materials  W-ZrC alloy  in situ irradiation  dislocation loop  molecular dynamics simulation  
Computational Auxiliary for the Progress of Sodium-Ion Solid-State Electrolytes 期刊论文
ACS NANO, 2021, 卷号: 15
作者:  Yang, Kaishuai;  Liu, Dayong;  Qian, Zhengfang;  Jiang, Dongting;  Wang, Renheng
收藏  |  浏览/下载：43/0  |  提交时间：2022/03/21
sodium-ion solid-state electrolytes  all-solid-state sodium batteries  computational auxiliary  ab initio calculations  molecular dynamics simulations  nanoscale insight  ion transport mechanisms  sodium-ion conductor  
CHARACTERIZATION OF ELECTRONIC STRUCTURES AT ORGANIC-2D MATERIALS INTERFACES WITH ADVANCED SYNCHROTRON-BASED SOFT X-RAY SPECTROSCOPY 期刊论文
SURFACE REVIEW AND LETTERS, 2021, 卷号: 28
作者:  Cao, Liang;  Qi, Dong-Chen
收藏  |  浏览/下载：78/0  |  提交时间：2021/11/01
Synchrotron radiation  photoemission spectroscopy  energy level alignment  NEXAFS  molecular orientation  core-hole clock spectroscopy  ultrafast charge transfer dynamics  XMCD  spin configuration  
Experimental and theoretical investigation of the control and balance of active sites on oxygen plasma-functionalized MoSe 2 nanosheets for efficient hydrogen evolution reaction 期刊论文
APPLIED CATALYSIS B-ENVIRONMENTAL, 2021, 卷号: 288
作者:  Xiao, Dezhi;  Bao, De-Liang;  Liang, Xiongyi;  Wang, Ying;  Shen, Jie;  Cheng, Cheng;  Chu, Paul K.
收藏  |  浏览/下载：95/0  |  提交时间：2021/04/26
Plasma functionalization  Oxygen doping  Ion energy and flux  Molecular dynamics calculation  Hydrogen evolution reaction  
Atomistic study on the anomalous temperature-dependent dynamic tensile strength of ice under shock loading 期刊论文
PHILOSOPHICAL MAGAZINE, 2021
作者:  Chen, Y. Y.;  Xiao, K. L.;  Yue, J. Z.;  Yin, Q. Y.;  Wu, X. Q.;  Huang, C. G.
收藏  |  浏览/下载：86/0  |  提交时间：2021/04/26
Dynamic tensile strength of ice  anomalous temperature effect  molecular dynamics simulation  shock-induced pulverisation and melting  pentagonal-heptagonal defects  ductile-to-brittle transformation  
Effect of H on the formation of vacancy dislocation loops in alpha-Fe 期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2020, 卷号: 542
作者:  Pan, Xin-Dong;  Lu, Tao;  Lyu, Yi-Ming;  Xu, Yu-Ping;  Zhou, Hai-Shan;  Yang, Zhong-Shi;  Niu, Guo-Jian;  Li, Xiao-Chun;  Gao, Fei;  Luo, Guang-Nan
收藏  |  浏览/下载：62/0  |  提交时间：2020/12/28
Hydrogen  alpha-Fe  Vacancy cluster  Dislocation loop  Molecular dynamics