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浏览/检索结果: 共9条，第1-9条 帮助 限定条件 学科主题：Physics     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序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 Complexation of trivalent lanthanides and actinides with diethylenetriaminepentaacetic acid: Theoretical unraveling of bond covalency 期刊论文 JOURNAL OF MOLECULAR LIQUIDS, 2020, 卷号: 299 作者:  Chen, Yan-Mei;  Wang, Cong-Zhi;  Wu, Qun-Yan;  Lan, Jian-Hui;  Chai, Zhi-Fang 收藏  |  浏览/下载：70/0  |  提交时间：2020/12/16 SEGMENTED CONTRACTION SCHEME  ELECTRON-DENSITY  STRUCTURAL DETERMINATION  OPTICAL SPECTROSCOPY  METAL-COMPLEXES  BASIS-SETS  ENERGY  EXTRACTION  SEPARATION  9-COORDINATE   In-situ synthesis of Ti-Al intermetallic compounds coating on Ti alloy by magnetron sputtering deposition followed by vacuum annealing 期刊论文 VACUUM, 2020, 卷号: 172 作者:  Yang, J.;  Xiao, S.;  Zhang, Q. K.;  Xu, C.;  Li, W. D. 收藏  |  浏览/下载：55/0  |  提交时间：2020/12/16 COMPOSITE COATINGS  WEAR-RESISTANCE  TI6AL4V ALLOY  TRIBOLOGICAL BEHAVIOR  MICROSTRUCTURE  TITANIUM  METAL  FABRICATION   Theoretical Study on the Reduction Mechanism of Np(VI) by Hydrazine Derivatives 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 卷号: 124, 期号: 19, 页码: 3720-3729 作者:  Li, Xiao-Bo;  Wu, Qun-Yan;  Wang, Cong-Zhi;  Lan, Jian-Hui;  Ning, Shun-Yan 收藏  |  浏览/下载：61/0  |  提交时间：2020/12/16 ELECTRON LOCALIZATION  TOPOLOGICAL ANALYSIS  M(CO)(6) M=CR  KINETICS  ACTINIDE  ENERGY  NEPTUNIUM  NP  HYDROXYLAMINE  PU(IV)   Understanding the Band Engineering in Mg2Si-Based Systems from Wannier-Orbital Analysis 期刊论文 ANNALEN DER PHYSIK, 2020 作者:  Tan, Xiaojian;  Yin, Yinong;  Hu, Haoyang;  Xiao, Yukun;  Guo, Zhe 收藏  |  浏览/下载：36/0  |  提交时间：2020/12/16 INITIO MOLECULAR-DYNAMICS  TOTAL-ENERGY CALCULATIONS  THERMOELECTRIC PROPERTIES  EFFICIENCY   Covalent intermolecular interaction of the nitric oxide dimer (NO)(2) 期刊论文 CHINESE PHYSICS B, 2015, 卷号: 24, 期号: 9, 页码: 93101 作者:  Zhang, H;  Zheng, GL;  Lv, G;  Geng, YZ;  Ji, Q 收藏  |  浏览/下载：19/0  |  提交时间：2016/11/21 nitric oxide dimer  intermolecular interaction  natural orbital  covalent bond   AIM and NBO analyses on hydrogen bonds formation in sugar-based surfactants (alpha/beta-d-mannose and n-octyl-alpha/beta-d-mannopyranoside): a density functional theory study 期刊论文 LIQUID CRYSTALS, 2014, 卷号: 41, 期号: 6, 页码: 784-792 Kotena, ZM; Behjatmanesh-Ardakani, R; Hashim, R 收藏  |  浏览/下载：246/0  |  提交时间：2015/06/03 MOLECULAR-ORBITAL METHODS  B3LYP/6-311++G-ASTERISK-ASTERISK LEVEL  ELECTRON-DENSITY  DFT  GLUCOPYRANOSIDE  GLYCOSIDES  PROTEINS  CLUSTERS  BEHAVIOR  HARDNESS   Molecular Dynamics Study of Anhydrous Lamellar Structures of Synthetic Glycolipids: Effects of Chain Branching and Disaccharide Headgroup 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY B, 2012, 卷号: 116, 期号: 38, 页码: 11626-11634 Achari, VM; Nguan, HS; Heidelberg, T; Bryce, RA; Hashim, R 收藏  |  浏览/下载：20/0  |  提交时间：2014/04/25 LIQUID-CRYSTALLINE GLYCOSIDES  DEUTERIUM NMR RELAXATION  PARTICLE MESH EWALD  LIPID-BILAYER  DODECYL MALTOSIDE  AQUEOUS-SOLUTION  PHASE-BEHAVIOR  ALKYL CHAINS  FORCE-FIELD  SIMULATIONS   Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles 期刊论文 PHYSICA B-CONDENSED MATTER, 2009, 卷号: 404, 期号: 16, 页码: 2192-2196 作者:  Zhao Hongsheng;  Chang Aimin;  Wang Yunlan 收藏  |  浏览/下载：14/0  |  提交时间：2012/11/29 Bahfo3  Elastic Properties  Electronic Structures  First-principles Calculations