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	Synthesis of a novel fused heterocyclic quaternary ammonium salt and its performance in ultra-low dosage as acidizing corrosion inhibitor 期刊论文 JOURNAL OF MOLECULAR STRUCTURE, 2024, 卷号: 1303, 页码: 13 作者: Wang, Jing; Wang, Yefei; Yang, Zhen; Guo, Lei; Yang, Jiang 收藏 \| 浏览/下载：11/0 \| 提交时间：2024/06/04 Fused heterocyclic One-pot synthesis method Ultra-low dosage Synergistic inhibition Inhibition mechanism Molecular dynamics simulation
	Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li₁₀GeP₂S₁₂ Solid Electrolyte 期刊论文 MATERIALS, 2024, 卷号: 17, 期号: 8, 页码: 14 作者: Qi, Changlin; Zhou, Yuwei; Yuan XZ(袁晓泽); Peng Q(彭庆); Yang, Yong 收藏 \| 浏览/下载：9/0 \| 提交时间：2024/05/27 Li10GeP2S12 solid electrolyte first-principles calculation Ewald-summation-based electrostatic energy machine learning- and active-learning-based LAsou method ab initio molecular dynamics
	Molecular dynamics study on the contribution of anisotropic phonon transmission to thermal conductivity of silicon 期刊论文 JOURNAL OF PHYSICS-CONDENSED MATTER, 2022, 卷号: 34, 期号: 43, 页码: 10 作者: Cheng, Chao; Wang, Shaoqing 收藏 \| 浏览/下载：20/0 \| 提交时间：2022/10/08 Fourier projection method molecular dynamics anharmonic vibration thermal conductivity
	Selection and mechanical evaluation of gamma/gamma boundary in gamma-TiAl alloy 期刊论文 INTERMETALLICS, 2020, 卷号: 126, 页码: 11 作者: Zhang, Jinhu; Teng, Chunyu; Meng, Zhichao; Xu, Haisheng; Yang, Liang 收藏 \| 浏览/下载：27/0 \| 提交时间：2021/02/02 Titanium alloy Elastic strain energy Interfacial energy difference gamma/gamma boundary Phase field model Molecular dynamics method
	Molecular Dynamics as a Means to Investigate Grain Size and Strain Rate Effect on Plastic Deformation of 316 L Nanocrystalline Stainless-Steel 期刊论文 Materials, 2020, 卷号: 14, 期号: 13, 页码: 3223 作者: Abdelrahim Husain; Peiqing La（喇培清）; Yuehong Zheng（郑月红）; Jie Sheng（盛捷）收藏 \| 浏览/下载：5/0 \| 提交时间：2021/02/10 strain rate 316 L austenitic stainless-steel grain size plastic deformation mechanisms molecular dynamics embedded atom method (EAM)
	Influence of Temperature on Mechanical Properties of Nanocrystalline 316L Stainless Steel Investigated via Molecular Dynamics Simulations 期刊论文 Materials, 2020, 卷号: 12, 期号: 13, 页码: 2803 作者: Husain, Abdelrahim; Peiqing La（喇培清）; Yuehong Zheng（郑月红）; Jie Sheng（盛捷）收藏 \| 浏览/下载：10/0 \| 提交时间：2021/02/10 mechanical properties 316L austenitic stainless steels grain size temperature effect molecular dynamics embedded atom method
	Hydrogen storage capacity of alkali metal atoms decorated porous graphene 期刊论文 Wuli Xuebao/Acta Physica Sinica, 2020, 卷号: 69, 期号: 6 作者: Yuan, Li-Hua; Gong, Ji-Jun; Wang, Dao-Bin; Zhang, Cai-Rong; Zhang, Mei-Ling 收藏 \| 浏览/下载：7/0 \| 提交时间：2020/11/14 Adatoms Atoms Desorption Flow of solids Gas adsorption Graphene Lithium Molecular dynamics Molecules Nanopores System stability Temperature Van der Waals forces Ab initio molecular dynamics Ab initio molecular dynamics simulation Charge density difference First principles method Generalized gradient approximations Hydrogen adsorption capacity Hydrogen storage capacities Van Der Waals interactions
	Multiscale computational prediction of beta-sheet peptide self-assembly morphology 期刊论文 MOLECULAR SIMULATION, 2020, 页码: 暂无作者: Deng, Li; Wang, Yanting 收藏 \| 浏览/下载：3/0 \| 提交时间：2020/06/16 MOLECULAR-DYNAMICS METHOD INTERMOLECULAR FORCES PROTEIN AGGREGATION NANOMECHANICS POLYMORPHISM SIMULATIONS TRANSITIONS NANOTUBES FIBRILS SOLVENT
	Norepinephrine Inhibits Alzheimer's Amyloid-beta Peptide Aggregation and Destabilizes Amyloid-beta Protofibrils: A Molecular Dynamics Simulation Study 期刊论文 ACS CHEMICAL NEUROSCIENCE, 2019, 卷号: 10, 期号: 3 作者: Qian, Zhenyu; Chen, Yujie; Qian, Hongsheng; Zhang, Qingwen; Wei, Guanghong 收藏 \| 浏览/下载：30/0 \| 提交时间：2019/12/05 Replica exchange method molecular dynamics simulations amyloid-beta protein aggregation norepinephrine inhibitory and disruptive mechanisms
	Norepinephrine Inhibits Alzheimer's Amyloid-β Peptide Aggregation and Destabilizes Amyloid-β Protofibrils: A Molecular Dynamics Simulation Study 期刊论文 ACS chemical neuroscience, 2019, 卷号: 10 - 收藏 \| 浏览/下载：12/0 \| 提交时间：2019/04/19 Replica exchange method amyloid-β inhibitory and disruptive mechanisms molecular dynamics simulations norepinephrine protein aggregation

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