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	Atomistic Insights on Surface Quality Control via Annealing Process in AlGaN Thin Film Growth 期刊论文 NANOMATERIALS, 8, 2023, 卷号: 13, 页码: 1382 作者: 收藏 \| 浏览/下载：17/0 \| 提交时间：2023/06/15 AlGaN thin film molecular dynamics simulations laser annealing atomistic structure
	Effects of different structures of blade suction surface on cavitation initiation of centrifugal pump 期刊论文 Zhendong yu Chongji/Journal of Vibration and Shock, 2022, 卷号: 41, 期号: 7, 页码: 23-30 作者: Zhao, Weiguo; Kang, Yandong; Li, Qinghua; Xue, Ziyang 收藏 \| 浏览/下载：17/0 \| 提交时间：2022/06/20 Centrifugal pumps Efficiency High pressure effects Impellers Numerical models Blade suction surface Cavitation initiation Cavitation suppression Different structure Discontinuous obstacle Groove Rotating speed Stable operation Transverse obstacle Unsteady numerical simulations
	On the Investigation of Effective Factors on Electronic Structure Properties of Transition Metal Complexes: Robust Modeling Using GPR Approach 期刊论文 International Journal of Chemical Engineering, 2022, 卷号: 2022 作者: Wang, Jianjun; Molla Jafari, Mohammad Mahdi 收藏 \| 浏览/下载：23/0 \| 提交时间：2022/04/21 Chemical bonds Computation theory Density functional theory Electronic structure Inorganic compounds Spin dynamics Transition metal compounds Transition metals Density functional theory simulations Electronic.structure Gaussian process regression High-throughput Inorganics Kernel function Robust modeling Spin state Structure property Transition-metal complex
	Subsurface defect evolution and crystal-structure transformation of single-crystal copper in nanoscale combined machining 期刊论文 Philosophical Magazine, 2021, 卷号: 101, 期号: 1, 页码: 38-58 作者: Li, Haiyan; Shao, Zihao; Feng, Ruicheng; Qi, Yongnian; Wu, Qin 收藏 \| 浏览/下载：3/0 \| 提交时间：2021/03/02 Binding energy Copper Machining Molecular dynamics Nanotechnology Single crystals Stacking faults Strain hardening Crystal structure transformation Dislocation evolution Molecular dynamics simulations Oscillation phenomenon Process of evolution Single crystal copper Stacking fault tetrahedron Stair rod dislocations
	The Effect of Concentration of Lithium Salt on the Structural and Transport Properties of Ionic Liquid-Based Electrolytes 期刊论文 FRONTIERS IN CHEMISTRY, 2020, 卷号: 7, 页码: 10 作者: Tong, Jiahuan; Wu, Shengli; von Solms, Nicolas; Liang, Xiaodong; Huo, Feng 收藏 \| 浏览/下载：9/0 \| 提交时间：2020/05/06 ionic liquids electrolytes battery structure and property MD simulations
	Length feature of ssDNA adsorption onto graphene oxide with both large unoxidized and oxidized regions 期刊论文 NANOSCALE, 2020, 卷号: 12, 期号: 12, 页码: 6699-6707 作者: Lei, XL; Ma, HS; Fang, HP 收藏 \| 浏览/下载：36/0 \| 提交时间：2021/09/06 SINGLE-STRANDED-DNA MOLECULAR-DYNAMICS CARBON NANOTUBE ATOMIC-STRUCTURE MEMBRANES BINDING SURFACE FUNCTIONALIZATION NANOCOMPOSITES SIMULATIONS
	Nanodosimetric quantities and RBE of a clinically relevant carbon-ion beam 期刊论文 MEDICAL PHYSICS, 2019, 页码: 9 作者: Dai, Tianyuan; Li, Qiang; Liu, Xinguo; Dai, Zhongying; He, Pengbo 收藏 \| 浏览/下载：33/0 \| 提交时间：2022/01/19 carbon-ion therapy Monte Carlo simulations nanodosimetry track structure
	Crack propagation mechanism of γ-TiAl alloy with pre-existing twin boundary 期刊论文 Science China Technological Sciences, 2019, 卷号: 62, 期号: 9, 页码: 1605-1615 作者: Cao, Hui; Rui, ZhiYuan; Chen, WenKe; Feng, RuiCheng; Yan, ChangFeng 收藏 \| 浏览/下载：5/0 \| 提交时间：2020/11/14 Crack propagation Ductility Fracture toughness Microstructure Molecular dynamics Reaction kinetics Strain hardening Stress-strain curves Titanium alloys Yield stress Deformation and failure mechanism Deformation mechanism Ductile brittle transition Micro-structure evolutions Molecular dynamics simulations Plastic deformation mechanisms Propagation mechanism Twin boundaries
	Electronic structures and optical properties of Ni-doped 4H-SiC: dispersion-corrected density functional theory investigations 期刊论文 MATERIALS RESEARCH EXPRESS, 2019, 卷号: 6, 期号: 9 作者: 收藏 \| 浏览/下载：21/0 \| 提交时间：2019/11/15 first principles simulations 4H-SiC electronic structure optical properties
	Competitive or additive behavior for H2O and CO2 gasification of coal char? Exploration via simplistic atomistic simulation 期刊论文 Carbon, 2019, 卷号: 141, 页码: 226-237 作者: Du, Yongbo; Wang, Chang'an; Xin, Haihui; Che, Defu; Mathews, Jonathan P. 收藏 \| 浏览/下载：9/0 \| 提交时间：2019/11/19 Atomistic simulations Atomistic structure Coal chars Competitive behavior Consumption rates Contributing factor Reaction probability Simulation approach

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