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浏览/检索结果: 共72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 Effects of Ionic Liquids on the Thermodynamics of Hydrogen Activation by Frustrated Lewis Pairs: A Density Functional Theory Study** 期刊论文  OAI收割 ChemPhysChem, 2021, 卷号: 22, 期号: 10, 页码: 968-974 作者:  Liu, Xiaoqing;  Li, Xue;  Yao, Xiaoqian;  Zhao, Weizhen;  Liu, Lei   |  收藏  |  浏览/下载：0/0  |  提交时间：2023/06/21 Density functional theory - Chemical activation - Solvents - Electronic structure - Hydrogen - Hydrogen bonds - Gibbs free energy - Density of liquids - Molecular structure   The differences and cooperativity between Ge (Sn)center dot center dot center dot O tetrel bonds and X (X = F, Cl, Br, and I)center dot center dot center dot O halogen bonds 期刊论文  OAI收割 CHEMICAL PHYSICS, 2020, 卷号: 534, 页码: 6 作者:  Li, Yuchun;  Wang, Xiaoting;  Wang, Hui;  Lu, Yunxiang;  Zhu, Zhengdan   |  收藏  |  浏览/下载：32/0  |  提交时间：2020/07/01 Noncovalent bond  First-principles  Molecular structure  Electronic properties  Cooperative effect   Anion Photoelectron Spectroscopy and Theoretical Study of HAuCN and [HAuCN](-): Spin-Orbit Coupling and Low-Lying Excited States 期刊论文  OAI收割 JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 卷号: 124, 期号: 23, 页码: 4712-4719 作者:  Xiong, XG;  Liu, HT   |  收藏  |  浏览/下载：48/0  |  提交时间：2021/09/06 CORRELATED MOLECULAR CALCULATIONS  ORDER REGULAR APPROXIMATION  NATURAL RESONANCE THEORY  GAUSSIAN-BASIS SETS  GOLD CHEMISTRY  VALENCE INDEXES  ELECTRONIC-STRUCTURE  STATISTICAL AVERAGE  PERTURBATION-THEORY  BOND ORDER   Very large Dzyaloshinskii-Moriya interaction in two-dimensional Janus manganese dichalcogenides and its application to realize skyrmion states 期刊论文  OAI收割 PHYSICAL REVIEW B, 2020, 卷号: 101, 期号: 18 作者:  Liang, Jinghua;  Wang, Weiwei   |  收藏  |  浏览/下载：96/0  |  提交时间：2020/12/16 INITIO MOLECULAR-DYNAMICS  TOTAL-ENERGY CALCULATIONS  ELECTRONIC-STRUCTURE  FERROMAGNETISM  TRANSITION  SURFACES  CRYSTAL  LATTICE   Theoretical investigations on the U2Mo3Si4 compound from first-principles calculations 期刊论文  OAI收割 PROGRESS IN NUCLEAR ENERGY, 2020, 卷号: 118 作者:  Song, Jiexi;  Guo, Yaolin;  Bu, Moran;  Liu, Zhen;  Shi, Diwei   |  收藏  |  浏览/下载：37/0  |  提交时间：2020/12/16 INITIO MOLECULAR-DYNAMICS  STRUCTURAL STABILITY  ELECTRONIC-STRUCTURE  THERMODYNAMIC PROPERTIES  PHASE-EQUILIBRIA  U3SI2  FUEL  TRANSITION  SILICIDES   A comparative study of S center dot center dot center dot pi chalcogen bonds between SF2 or SFH and C-C multiple bonds 期刊论文  OAI收割 JOURNAL OF MOLECULAR STRUCTURE, 2019, 卷号: 1188, 页码: 62-68 作者:  Su, He;  Wu, Han;  Wang, Hui;  Wang, Hongyan;  Ni, Yuxiang   |  收藏  |  浏览/下载：26/0  |  提交时间：2020/07/01 Noncovalent chalcogen bond  First-principles  Molecular structure  Electronic properties  Energetic effects   Thiolate-Protected Hollow Gold Nanospheres 期刊论文  OAI收割 ACTA PHYSICO-CHIMICA SINICA, 2018, 卷号: 34, 期号: 7, 页码: 770-775 作者:  Xu, WW;  Gao, Y   |  收藏  |  浏览/下载：33/0  |  提交时间：2018/09/06 Effective Core Potentials  X-ray Crystallography  Crystal-structure  Optical-properties  Molecular Calculations  Theoretical-analysis  Electronic-properties  Structural Evolution  Nanoparticles  Nanoclusters   First-principles study of the bonding characteristics of TiAl(111)/Al2O3(0001) interface 期刊论文  OAI收割 Intermetallics, 2015, 卷号: 60, 页码: 58-65 B. D.; Dai Wang, J. H.; Wu, X.; Song, Y.; Yang, R. 收藏  |  浏览/下载：34/0  |  提交时间：2015/05/08 Intermetallics  Oxidation  Ab-initio calculations  Phase interfaces  alpha-al2o3 0001 surface  initio molecular-dynamics  titanium aluminide  alloys  augmented-wave method  ti-al intermetallics  ab-initio  oxidation behavior  gamma-tial(111) surface  electronic-structure  universal features   On the gold-ligand covalency in linear [AuX2](-) complexes 期刊论文  OAI收割 DALTON TRANSACTIONS, 2015, 卷号: 44, 期号: 12, 页码: 5535—5546 作者:  Xiong, XG;  Wang, YL;  Xu, CQ;  Qiu, YH;  Wang, LS 收藏  |  浏览/下载：32/0  |  提交时间：2015/12/09 CORRELATED MOLECULAR CALCULATIONS  COUPLED-CLUSTER CALCULATIONS  ORDER REGULAR APPROXIMATION  NATURAL RESONANCE THEORY  CONSISTENT BASIS-SETS  CONVERGENT BASIS-SETS  GAUSSIAN-BASIS SETS  THEORETICAL CHEMISTRY  ELECTRONIC-STRUCTURE  SUPERHEAVY ELEMENTS   Bonding nature of the actinide tetrafluorides AnF(4) (An = Th-Cm) 期刊论文  OAI收割 MOLECULAR PHYSICS, 2015, 卷号: 113, 期号: 22, 页码: 3450—3458 作者:  Wang, CY;  Cheng, C;  Su, J;  Huai, P 收藏  |  浏览/下载：44/0  |  提交时间：2016/03/04 RAY-ABSORPTION SPECTROSCOPY  DENSITY-FUNCTIONAL THEORY  QUANTUM-CHEMICAL METHODS  ELECTRONIC-STRUCTURE  VIBRATIONAL FREQUENCIES  MOLECULAR-STRUCTURE  GASEOUS UF4  COMPLEXES  THORIUM  COVALENCY