机构

• 化学研究所 [4]
• 大连化学物理研究所 [2]
• 长春应用化学研究所 [2]
• 金属研究所 [1]
• 福建物质结构研究所 [1]
• 数学与系统科学研究院 [1]
• 更多

采集方式

• OAI收割 [17]

内容类型

• 期刊论文 [17]

发表日期

• 2020 [1]
• 2019 [1]
• 2017 [1]
• 2014 [1]
• 2013 [1]
• 2012 [2]
• 更多

学科主题

• Chemistry [1]
• 半导体物理 [1]

筛选

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 Interpreting main features of the differential absorbance spectra of chlorinated natural organic matter: Comparison of the experimental and theoretical spectra of model compounds 期刊论文  OAI收割 WATER RESEARCH, 2020, 卷号: 185, 页码: 1-12 作者:  Chen, Bingya;  Zhang, Chenyang;  Zhao, Yanmei;  Wang, Dongsheng;  Korshin, Gregory, V   |  收藏  |  浏览/下载：27/0  |  提交时间：2021/09/14 Chlorination  Differential absorbance spectra  Disinfection byproducts  Electronic transition  Natural organic matter  Frontier molecular orbital theory   Nanoscale pores plus precipitates rendering high-performance thermoelectric SnTe1-xSex with refined band structures 期刊论文  OAI收割 NANO ENERGY, 2019, 卷号: 60, 页码: 1 作者:  Hong, Min;  Wang, Yuan;  Xu, Shengduo;  Shi, Xun;  Chen, Lidong   |  收藏  |  浏览/下载：65/0  |  提交时间：2019/12/26 Nanoscale pores  Phonon scatterings  Thermoelectrics  Molecular orbital theory  Density functional theory calculations   Structural and Photophysical Properties of a Cd(II) Coordination Polymer Based on Mixed Aromatic Ligands: A Combined Experimental and Theoretical Study 期刊论文  OAI收割 JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS, 2017, 卷号: 27, 页码: 923-933 作者:  Zhang, Hang;  Zhou, Can-Hua;  Liu, Dong;  Li, Guang-Yue   |  收藏  |  浏览/下载：19/0  |  提交时间：2017/10/29 Coordination Polymer  Ligand-to-ligand Charge Transfer  Density Functional Theory  Frontier Molecular Orbital  Fluorescence   Excited States and Luminescent Properties of UO2F2 and Its Solvated Complexes in Aqueous Solution 期刊论文  OAI收割 INORGANIC CHEMISTRY, 2014, 卷号: 53, 期号: 14, 页码: 7340—7350 Su, J; Wang, ZM; Pan, DQ; Li, J 收藏  |  浏览/下载：75/0  |  提交时间：2015/03/13 LASER-INDUCED FLUORESCENCE  DENSITY-FUNCTIONAL THEORY  MOLECULAR-ORBITAL METHODS  ELECTRONIC-STRUCTURE  QUANTUM-CHEMISTRY  HYDRATION STRUCTURE  PERTURBATION-THEORY  SPECTROSCOPY TRLFS  URANYL COMPLEXES  CHARGE-TRANSFER   Highly efficient iridium(III) phosphors with phenoxy-substituted ligands and their high-performance OLEDs 期刊论文  OAI收割 journal of materials chemistry c, 2013, 卷号: 1, 期号: 4, 页码: 808-821 Tan GP; Chen SM; Sun N; Li YH; Fortin D; Wong WY; Kwok HS; Ma DG; Wu HB; Wang LX; Harvey PD 收藏  |  浏览/下载：43/0  |  提交时间：2014/04/18 LIGHT-EMITTING-DIODES  MOLECULAR-ORBITAL METHODS  COMPACT EFFECTIVE POTENTIALS  DENSITY-FUNCTIONAL THEORY  EXPONENT BASIS-SETS  GAUSSIAN-TYPE BASIS  IR-III COMPLEXES  3RD-ROW ATOMS  ELECTROLUMINESCENT DEVICES  PHOTOPHYSICAL PROPERTIES   A Density Functional Theory Investigation for the Open-Shell Metal-Carbide Endofullerene Lu3C2@C-88(D-2:35) and Closed-Shell Metal-Nitride Endofullerene Lu3N@C-88(D-2:35) 期刊论文  OAI收割 JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 2012, 卷号: 12, 期号: 3, 页码: 2254-2260 作者:  Wu, Jing-Yi;  Xu, Wei;  Wang, Tai-Shan;  Jiang, Li;  Shu, Chun-Ying   |  收藏  |  浏览/下载：17/0  |  提交时间：2019/04/09 Metallofullerene  Electronic Structures  Redox  Vibrational Frequencies  Density Functional Theory  Frontier Molecular Orbital   Two Possible Photoreaction Pathways of L-Valine Optical Isomerization 期刊论文  OAI收割 ACTA PHYSICO-CHIMICA SINICA, 2012, 卷号: 28, 期号: 8, 页码: 1830-1836 作者:  Ma, CC;  Pu, M;  Wei, M;  Li, JN;  Li, ZH 收藏  |  浏览/下载：24/0  |  提交时间：2016/04/08 Valine  Optical isomerization  Density functional theory  Ab initio molecular orbital theory  Solvent effect   Density functional study on chirospectra of bruguierols 期刊论文  OAI收割 Acta Physica Sinica, 2011, 卷号: 60, 期号: 4 C. Y. Mang; G. Z. Gou; C. P. Liu; K. C. Wu 收藏  |  浏览/下载：32/0  |  提交时间：2012/06/06 bruguierol  optical activity  density functional theory  circular  dichroism  vibrational circular-dichroism  molecular-orbital methods  gaussian-type  basis  absolute-configuration  organic-molecules  efficient  implementation  excitation-energies  basis sets  approximation  continuum   Effect of Hydroxylation on Structures and Proton Transfer of A-T Base Pairs 期刊论文  OAI收割 acta physico-chimica sinica, 2010, 卷号: 26, 期号: 12, 页码: 3329-3336 作者:  Shi Jun-You;  Dong Li-Hua;  Liu Yong-Jun 收藏  |  浏览/下载：38/0  |  提交时间：2011/12/13 Density functional theory  Base pair  Hydroxylation  Proton transfer  Singly occupied molecular orbital   MB82- (M = Be, Mg, Ca, Sr, and Ba): Planar octacoordinate alkaline earth metal atoms enclosed by boron rings 期刊论文  OAI收割 SCIENCE CHINA-CHEMISTRY, 2010, 卷号: 53, 期号: 8, 页码: 1737-1745 作者:  Pu ZhiFeng;  Ge MaoFa;  Li QianShu   |  收藏  |  浏览/下载：27/0  |  提交时间：2019/04/09 Density Functional Theory  Octacoordinate  Alkaline Earth Metal  Aromatic  Molecular Orbital