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浏览/检索结果: 共60条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序作者升序作者降序 Equivariance is essential, local representation is a need: A comprehensive and critical study of machine learning potentials for tobermorite phases 期刊论文  OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2025, 卷号: 246, 页码: 14 作者:  Zhu, Keming;  Zhang, Zhibin   |  收藏  |  浏览/下载：5/0  |  提交时间：2024/12/06 Machine learning potential  Tobermorite  Density functional theory  Molecular dynamics   Atomic mechanisms for the fracture of AlMo0.5NbTa0.5TiZr refractory high entropy superalloy 期刊论文  OAI收割 INTERNATIONAL JOURNAL OF PLASTICITY, 2024, 卷号: 183, 页码: 22 作者:  Cao FH(曹富华);  Li HY(李洪毅);  Chen Y(陈艳);  Wang HY(汪海英);  Peng,Zheng   |  收藏  |  浏览/下载：7/0  |  提交时间：2024/12/19 Refractory HEA  Fracture  Crack propagation  Molecular dynamics  Density-functional theory   Recognizing the function of different silane coupling agents on MXene adsorption/barrier behavior in solvent-borne epoxy coatings: Experimental studies, density functional theory, and molecular dynamics simulations 期刊论文  OAI收割 PROGRESS IN ORGANIC COATINGS, 2024, 卷号: 192, 页码: 15 作者:  Pourhashem, Sepideh;  Hadizadeh, Mohammad Hassan;  Ji, Xiaohong;  Zhou, Ziyang;  Duan, Jizhou   |  收藏  |  浏览/下载：7/0  |  提交时间：2024/08/29 Amino-silane functionalized MXene  Nano-SiO2 decorated MXene  Corrosion resistance  Epoxy coating  Density functional theory/molecular dynamics  simulations   Molecular dynamics simulation of the transformation of Fe-Co alloy by machine learning force field based on atomic cluster expansion 期刊论文  OAI收割 CHEMICAL PHYSICS LETTERS, 2023, 卷号: 826, 页码: 6 作者:  Li, Yongle;  Xu, Feng;  Hou, Long;  Sun, Luchao;  Su, Haijun   |  收藏  |  浏览/下载：16/0  |  提交时间：2024/01/07 Molecular dynamics  Atomic cluster expansion  Fe-Co Alloy  Density functional theory  Phase transition  Force field   Interfacial role of Ionic liquids in CO2 electrocatalytic Reduction: A mechanistic investigation 期刊论文  OAI收割 CHEMICAL ENGINEERING JOURNAL, 2023, 卷号: 457, 页码: 10 作者:  Guo, Shuai;  Liu, Yawei;  Wang, Yanlei;  Dong, Kun;  Zhang, Xiangping   |  收藏  |  浏览/下载：0/0  |  提交时间：2023/05/19 Ionic liquids  CO(2 )electrocatalytic reduction reaction  Density functional theory  Transition state  Hydrogen bond  Molecular dynamics simulations   Atomic-Scale Design of Anode Materials for Alkali Metal (Li/Na/K)-Ion Batteries: Progress and Perspectives 期刊论文  OAI收割 ADVANCED ENERGY MATERIALS, 2022, 页码: 29 作者:  Olsson, Emilia;  Yu, Jiale;  Zhang, Haiyan;  Cheng, Hui-Ming;  Cai, Qiong   |  收藏  |  浏览/下载：41/0  |  提交时间：2022/07/14 anodes  density functional theory  lithium-ion batteries  materials design  molecular dynamics  potassium-ion batteries  sodium-ion batteries   Investigating the property and strength of intermolecular interaction in saturated and unsaturated cyclic cations constructed ionic liquids 期刊论文  OAI收割 Journal of Molecular Liquids, 2021, 卷号: 335 作者:  Zhang, Tao;  Ding, Wei-Lu;  Zhang, Yaqin;  Bi, Kailun;  Lu, Yumiao   |  收藏  |  浏览/下载：0/0  |  提交时间：2023/06/21 Density functional theory - Hydrogen bonds - Negative ions - Binding energy - Positive ions - Ionic strength - Molecular dynamics - Binding sites   Novel atomic-scale mechanism of incipient plasticity in a chemically complex CrCoNi medium-entropy alloy associated with inhomogeneity in local chemical environment 期刊论文  OAI收割 ACTA MATERIALIA, 2020, 卷号: 194, 页码: 283-294 作者:  Cao FH(曹富华);  Wang YJ(王云江);  Dai LH(戴兰宏)   |  收藏  |  浏览/下载：42/0  |  提交时间：2020/08/26 Dislocation nucleation  Medium-entropy alloy  Local chemical order  Molecular dynamics  Density functional theory   Raman Spectroscopic and Theoretical Study of Scandium Fluoride and Oxyfluoride Anions in Molten FLiNaK 期刊论文  OAI收割 JOURNAL OF PHYSICAL CHEMISTRY B, 2020, 卷号: 124, 期号: 30, 页码: 6671-6678 作者:  Wang, CY;  Chen, XT;  Wei, R;  Gong, Y   |  收藏  |  浏览/下载：25/0  |  提交时间：2021/09/06 DENSITY-FUNCTIONAL THEORY  HIGH-TEMPERATURE NMR  BIS(TRIFLUOROMETHANESULFONYL) IMIDE ANION  IONIC LIQUID  VIBRATIONAL-SPECTRA  RARE-EARTH  MOLECULAR-DYNAMICS  LOCAL-STRUCTURE  BINARY MELTS  BASIS-SET   Synthesis of Macromolecular Aromatic Epoxy Resins as Anticorrosive Materials: Computational Modeling Reinforced Experimental Studies 期刊论文  OAI收割 ACS OMEGA, 2020, 卷号: 5, 期号: 7, 页码: 3151-3164 作者:  Dagdag, Omar;  Safi, Zaki;  Qiang, Yujie;  Erramli, Hamid;  Guo, Lei   |  收藏  |  浏览/下载：127/0  |  提交时间：2020/12/16 CORROSION INHIBITION PERFORMANCE  MOLECULAR-DYNAMICS SIMULATION  DENSITY-FUNCTIONAL THEORY  CARBON-STEEL CORROSION  MILD-STEEL  SCHIFF-BASE  HCL MEDIUM  STEREOCHEMICAL CONFORMATION  QUINOLINE DERIVATIVES  ABSOLUTE HARDNESS