机构

• 福建物质结构研究所 [10]

采集方式

• OAI收割 [10]

内容类型

• 期刊论文 [10]

发表日期

• 2010 [3]
• 2009 [3]
• 2008 [4]

学科主题

筛选

浏览/检索结果: 共10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 Maximal Coordinator Number of Potassium, Rubidium, Caesium and Francium Ions in Gaseous Water 期刊论文  OAI收割 Chinese Physics Letters, 2010, 卷号: 27, 期号: 8 C. Y. Mang and K. C. Wu 收藏  |  浏览/下载：40/0  |  提交时间：2012/11/02 effective core potentials  ab-initio  molecular calculations  channel  selectivity  alkali-metals  clusters  na+  li+  k+  mg2+   Theoretical Determination of Lowest Structures of All-Metal Aromatic Clusters M4L2 (M = Al, Ga, In, Tl; L = Li, Na, K, Rb, Cs) 期刊论文  OAI收割 International Journal of Quantum Chemistry, 2010, 卷号: 110, 期号: 5, 页码: 1127-1135 C. Y. Mang, C. P. Liu and K. C. Wu 收藏  |  浏览/下载：56/0  |  提交时间：2012/11/02 all-metal aromatic cluster  lowest isomer  MP2  density functional  theory  coupled cluster method  quadratic configuration-interaction  compact effective potentials  set  model chemistry  exponent basis-sets  correlation-energy  atoms  molecules  density  approximation  efficient   Density functional study on chirospectra of hydrogen-bonded systems X- (H2O)(3) (X = F, Cl, Br, I) 期刊论文  OAI收割 Chinese Physics B, 2010, 卷号: 19, 期号: 4 C. Y. Mang, Z. G. Li and K. C. Wu 收藏  |  浏览/下载：37/0  |  提交时间：2012/11/02 water cluster  hydrogen-bond  vibrational circular dichroism  infrared  spectra  density functional theory  correlated molecular calculations  gaussian-basis sets  optical-rotatory  power  water clusters  ab-initio  correlation-energy  cobalt(iii)  chiroporphyrin  vibrational spectroscopy  chiral recognition  spectra   Theoretical Study of Origin of Triple Fluorescences of a Squaraine Dye, Bis 4-(N,N-dimethylamino)phenyl squaraine 期刊论文  OAI收割 Chinese Journal of Chemistry, 2009, 卷号: 27, 期号: 12, 页码: 2323-2328 C. Y. Mang, J. Zhou, C. P. Liu and K. C. Wu 收藏  |  浏览/下载：53/0  |  提交时间：2012/11/06 squaraine  fluorescence  configuration interaction  photophysics  time-dependent density functional theory  firefly bioluminescence  ab-initio  luminescence  absorption  emission  density  states  approximation  aggregation  complexes   The Lowest Triplet Excited States of Ph3PAuX and Ph3AsAuX (X=Cl, Br) 期刊论文  OAI收割 Acta Physico-Chimica Sinica, 2009, 卷号: 25, 期号: 10, 页码: 2113-2117 C. Y. Mang, J. Q. Zi, X. Zhao and K. C. Wu 收藏  |  浏览/下载：23/0  |  提交时间：2012/11/06 Gold complex  Luminescence  Excited state  Single-excitation  configuration interaction  density-functional theory  compact effective potentials  binuclear  gold(i) complexes  exponent basis-sets  ab-initio  luminescent  properties  aurophilic attraction  excitation-energies  perturbation-theory  efficient   Relative stability and optical nonlinearity of multiple conformers of 1,1'-substituted ferrocenes 期刊论文  OAI收割 Molecular Physics, 2009, 卷号: 107, 期号: 13, 页码: 1323-1329 C. Y. Mang, C. P. Liu, J. Q. Zi, J. Zhou, X. Zhao and K. C. Wu 收藏  |  浏览/下载：24/0  |  提交时间：2012/11/06 ferrocene  hyperpolarizability  ab initio calculation  pi-pi interaction  hybrid supramolecular arrays  sesquifulvalene complexes  1st  hyperpolarizabilities  2nd hyperpolarizability  crystal-structures  chromophores  dipyridines  acids  dft   Excited electronic states of dehydro 18 annulene and dehydrobenzo 18 annulene 期刊论文  OAI收割 Journal of Molecular Structure-Theochem, 2008, 卷号: 857, 期号: 1-3, 页码: 27-32 C. Y. Mang; C. P. Liu; P. Liu; J. Q. Zi; J. Zhou; X. Zhao and K. C. Wu 收藏  |  浏览/下载：18/0  |  提交时间：2013/01/22 ab initio calculations  dehydrobenzo[18]annulene  dehydro[18]annulene  excited state  florescence  photophysics  CIS  ab-initio  property  density  approximation  excitations  complexes  donor   Minimum polarizability principle applied to lowest energy isomers of some gaseous all-metal clusters 期刊论文  OAI收割 Journal of Physical Chemistry A, 2008, 卷号: 112, 期号: 7, 页码: 1661-1665 C. Y. Mang; X. Zhao; L. X. He; C. P. Liu and K. C. Wu 收藏  |  浏览/下载：57/0  |  提交时间：2013/01/22 effective core potentials  electronic-structure principles  molecular  calculations  maximum hardness  pseudopotentials  antiaromaticity  aromaticity  reactivity  elements  systems   Theoretical investigations of nonlinear optical properties of transition metal cluster anionsa 期刊论文  OAI收割 Chinese Journal of Structural Chemistry, 2008, 卷号: 27, 期号: 8, 页码: 955-966 C. P. Liu; R. J. Sa; C. Y. Mang; Q. H. Li; F. J. Li and K. C. Wu 收藏  |  浏览/下载：23/0  |  提交时间：2013/01/22 transition metal cluster anions  density functional theory  electronic  excitation spectra  hyperpolarizability  element substituting effect  solvent effect  molecular polarizabilities  limiting properties  crystal-structures  complexes  density  hyperpolarizabilities  1st-row  planar  alpha  donor   Chiral recognitions of organic small molecules by cobalt(III)-porphyrin 期刊论文  OAI收割 Acta Chimica Sinica, 2008, 卷号: 66, 期号: 2, 页码: 195-199 C. Y. Mang; X. Zhao; C. P. Liu and K. C. Wu 收藏  |  浏览/下载：15/0  |  提交时间：2013/01/22 molecular recognition  chiral discrimination  porphyrin  electronic  circular dichroism  density functional theory  optical-activity  complexes  chiroporphyrin  rh(iii)  co(iii)  origin