中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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CAS IR Grid
机构
上海应用物理研究所 [2]
福建物质结构研究所 [1]
昆明植物研究所 [1]
武汉物理与数学研究所 [1]
采集方式
OAI收割 [5]
内容类型
期刊论文 [5]
发表日期
2019 [1]
2015 [1]
2010 [1]
2008 [2]
学科主题
Chemistry [1]
Inorganic ... [1]
Organic [1]
Physical [1]
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Infrared Spectroscopic and Theoretical Studies of the 3d Transition Metal Oxyfluoride Molecules
期刊论文
OAI收割
INORGANIC CHEMISTRY, 2019, 卷号: 58, 期号: 15, 页码: 9796-9810
作者:
Wei, R
;
Fang, ZT
;
Vasiliu, M
;
Dixon, DA
;
Andrews, L
  |  
收藏
  |  
浏览/下载:46/0
  |  
提交时间:2020/10/16
DENSITY-FUNCTIONAL CALCULATIONS
2ND-ORDER PERTURBATION-THEORY
COUPLED-CLUSTER THEORY
MATRIX-ISOLATION
OXYGEN DIFLUORIDE
BENCHMARK CALCULATIONS
ELECTRONIC-STRUCTURE
VIBRATIONAL-SPECTRA
TRIPLE EXCITATIONS
CORRELATION-ENERGY
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:31/0
  |  
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
pi-pi INTERACTION IN BENZENE DIMER STUDIED USING DENSITY FUNCTIONAL THEORY AUGMENTED WITH AN EMPIRICAL DISPERSION TERM
期刊论文
OAI收割
Journal of Theoretical & Computational Chemistry, 2010, 卷号: 9, 页码: 109-123
C. Feng, C. S. Lin, X. H. Zhang and R. Q. Zhang
收藏
  |  
浏览/下载:47/0
  |  
提交时间:2012/11/02
pi-pi interaction
density functional theory (DFT)
dispersion force
benzene dimer
van-der-waals
potential-energy surface
aromatic-aromatic interactions
stacking interactions
ccsd(t) calculations
molecular clusters
coupled-cluster
systems
complexes
model
Theoretical studies of potential energy surface and rotational spectra of Xe-H(2)O van der Waals complex
期刊论文
OAI收割
JOURNAL OF CHEMICAL PHYSICS, 2008, 卷号: 129, 期号: 17
作者:
Wang, Lin
;
Yang, Minghui
收藏
  |  
浏览/下载:28/0
  |  
提交时间:2015/10/13
ab initio calculations
bound states
coupled cluster calculations
excited states
ground states
hydrogen bonds
intermolecular mechanics
isotope shifts
potential energy surfaces
quadrupole coupling
quasimolecules
rotational states
water
xenon
Study of syntheses and specific rotations of (S)-3-phenylhexan-3-ol and its derivatives
期刊论文
OAI收割
TETRAHEDRON-ASYMMETRY, 2008, 卷号: 19, 期号: 7, 页码: 808-815
作者:
Liao, Tou-Gen
  |  
收藏
  |  
浏览/下载:27/0
  |  
提交时间:2011/11/24
Density-functional Theory
Ab-initio Calculation
Electronic Circular-dichroism
Coupled-cluster Calculations
Molecular Optical Rotations
Absolute-configuration
Chiral Molecules
Hartree-fock
Esters
Stereochemistry