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浏览/检索结果: 共17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提交时间升序提交时间降序作者升序作者降序发表日期升序发表日期降序 Revisiting the structure, interaction, and dynamical property of ionic liquid from the deep learning force field 期刊论文  OAI收割 JOURNAL OF POWER SOURCES, 2023, 卷号: 555, 页码: 8 作者:  Ling, Yulong;  Li, Kun;  Wang, Mi;  Lu, Junfeng;  Wang, Chenlu   |  收藏  |  浏览/下载：31/0  |  提交时间：2023/02/24 Ionic liquids  Molecular dynamics simulations  Force field  Hydrogen bond  Machine learning   Acquisition of normal contact stiffness and its influence on rock crack propagation for the combined finite-discrete element method (FDEM) 期刊论文  OAI收割 ENGINEERING FRACTURE MECHANICS, 2021, 卷号: 242, 页码: 20 作者:  Deng, Penghai;  Liu, Quansheng;  Huang, Xing;  Liu, Qi;  Ma, Hao   |  收藏  |  浏览/下载：48/0  |  提交时间：2021/05/25 Combined finite-discrete element method (FDEM)  Normal contact stiffness  Joint penalty  Crack propagation  Bond force  Contact force   Description of an unusual hydrogen bond between carborane and a phenyl group 期刊论文  OAI收割 JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2018, 卷号: 865, 页码: 114-127 作者:  Zou, Wenli;  Zhang, Xiaolei;  Dai, Humin;  Yan, Hong;  Cremer, Dieter   |  收藏  |  浏览/下载：59/0  |  提交时间：2018/10/08 B-H center dot center dot center dot pi H-Bond  Synthesis of Ir-Phosphine complexes  Borane-benzene complexes  Local stretching force constants  Bond strength orders  Energy density H(r)   Free Energy Calculation for Base Pair Dissociation in a DNA Duplex 期刊论文  OAI收割 ACTA PHYSICO-CHIMICA SINICA, 2016, 卷号: 32, 期号: 5, 页码: 1282-1288 作者:  Wu, SG;  Wu, SG (reprint author), Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100190, Peoples R China.;  Wu, SG (reprint author), Sichuan Normal Univ, Coll Chem & Mat Sci, Chengdu 610068, Peoples R China.;  Feng, D   |  收藏  |  浏览/下载：19/0  |  提交时间：2017/10/13 Potential Of Mean Force  Hydrogen Bond  Molecular Dynamics Simulation  Umbrella Sampling   Cutting a chemical bond with demon's scissors: Mode- and bond-selective reactivity of methane on metal surfaces 期刊论文  OAI收割 surface science, 2015, 卷号: 640, 页码: 25-35 作者:  Lozano, A.;  Shen, X. J.;  Moiraghi, R.;  Dong, W.;  Busnengo, H. F. 收藏  |  浏览/下载：30/0  |  提交时间：2015/11/17 Methane  Surfaces  Molecular dynamics  Adsorption  Reactive force fields  Bond selectivity   Application of Polarizable Ellipsoidal Force Field Model to Pnicogen Bonds 期刊论文  OAI收割 JOURNAL OF COMPUTATIONAL CHEMISTRY, 2015, 卷号: 36, 期号: 7, 页码: 441-448 作者:  Liu, Fang;  Du, Likai;  Gao, Jun;  Wang, Lili;  Song, Bo 收藏  |  浏览/下载：41/0  |  提交时间：2015/11/02 pnicogen bond  noncovalent interaction  polarizable force field  electrostatic potential  anisotropic   A stochastic description on the traction-separation law of an interface with non-covalent bonding 期刊论文  OAI收割 JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 2014, 卷号: 70, 页码: 227-241 作者:  Wei YJ(魏宇杰);  Wei, YJ (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China.   |  收藏  |  浏览/下载：41/0  |  提交时间：2014/11/03 Fatigue-crack Growth  Cohesive Zone Model  Cell-adhesion  Numerical-simulation  Mechanical Model  Brownian-motion  Molecular-bond  Elastic Solids  Force  Resistance   On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I 期刊论文  OAI收割 JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 卷号: 114, 期号: 20, 页码: 6905-6921 作者:  Wang, Yanting;  Yan, TY , Nankai Univ, Inst New Energy Mat Chem, Tianjin 300071, Peoples R China;  Yan, Tianying;  Knox, Craig   |  收藏  |  浏览/下载：101/0  |  提交时间：2012/08/02 Molecular-dynamics Simulation  1  Kerr-effect Spectra  3-dimethylimidazolium Chloride  Atom Force-field  Wavelength-dependent Fluorescence  Nanostructural Organization  Computer-simulation  Redox Processes  Hydrogen-bond  Molten-salts   On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I 期刊论文  OAI收割 JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 卷号: 114, 期号: 20, 页码: 6905 Yan, TY; Wang, YT; Knox, C 收藏  |  浏览/下载：38/0  |  提交时间：2013/09/24 MOLECULAR-DYNAMICS SIMULATION  KERR-EFFECT SPECTRA  ATOM FORCE-FIELD  WAVELENGTH-DEPENDENT FLUORESCENCE  NANOSTRUCTURAL ORGANIZATION  1  COMPUTER-SIMULATION  REDOX PROCESSES  HYDROGEN-BOND  MOLTEN-SALTS  3-DIMETHYLIMIDAZOLIUM CHLORIDE   Force spectroscopy of single receptor-ligand bond using an optical trap 会议论文  OAI收割 2009 Asia Communications and Photonics Conference and Exhibition, ACP 2009, Shanghai, China, November 2, 2009 - November 6, 2009 作者:  Zhang Y(章燕);  Sun GY(孙淦云);  Li N(李宁);  Huo B(霍波);  Lv SQ(吕守芹) 收藏  |  浏览/下载：16/0  |  提交时间：2017/07/14 Bond dissociation  Force spectroscopy  Low loading  Novel methods  Optical trap  Receptor-ligand bonds  Receptor-ligand interactions  Thermal fluctuations  Unbinding transitions