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科研机构
上海应用物理研究所 [9]
内容类型
期刊论文 [9]
发表日期
2020 [1]
2019 [3]
2018 [2]
2017 [2]
2015 [1]
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Anion Photoelectron Spectroscopy and Theoretical Study of HAuCN and [HAuCN](-): Spin-Orbit Coupling and Low-Lying Excited States
期刊论文
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:21/0
  |  
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
Side-On Sulfur Monoxide Complexes of Tantalum, Niobium, and Vanadium Oxyfluorides
期刊论文
INORGANIC CHEMISTRY, 2019, 卷号: 58, 期号: 6, 页码: 3807—3814
作者:
Wei, R
;
Chen, XT
;
Gong, Y
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2019/12/30
GAUSSIAN-BASIS SETS
INFRARED-SPECTRA
THEORETICAL INVESTIGATIONS
MOLECULAR CALCULATIONS
ATOM REACTIONS
TRIPLE BONDS
METAL ATOM
COORDINATION
ACTIVATION
TITANIUM
Bidentate Sulfur Dioxide Complexes of Scandium, Yttrium, and Lanthanum Difluorides
期刊论文
INORGANIC CHEMISTRY, 2019, 卷号: 58, 期号: 8, 页码: 5281—5288
作者:
Wei, R
;
Chen, XT
;
Gong, Y
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2019/12/30
GAUSSIAN-BASIS SETS
INFRARED-SPECTRA
THEORETICAL INVESTIGATIONS
MOLECULAR CALCULATIONS
REVERSIBLE BINDING
OXYGEN DIFLUORIDE
ATOMS
SO2
SINGLE
PLANAR
End-On Oxygen-Bound Sulfur Monoxide Complex of Titanium Oxyfluoride
期刊论文
INORGANIC CHEMISTRY, 2019, 卷号: 58, 期号: 17, 页码: 11801-11806
作者:
Wei, R
;
Chen, XT
;
Gong, Y
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2020/10/16
GAUSSIAN-BASIS SETS
MOLECULAR CALCULATIONS
MATRIX PREPARATION
CORRELATION-ENERGY
INFRARED-SPECTRA
COORDINATION
SINGLE
ATOMS
SO2
THERMOCHEMISTRY
Infrared Spectroscopic and Theoretical Studies of Group 3 Metal Isocyanide Molecules
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 卷号: 122, 期号: 35, 页码: 7099-7106
作者:
Chen, XT
;
Li, QNA
;
Andrews, L
;
Gong, Y
收藏
  |  
浏览/下载:81/0
  |  
提交时间:2019/12/17
DENSITY-FUNCTIONAL CALCULATIONS
PURE ROTATIONAL SPECTRUM
GAUSSIAN-BASIS SETS
DFT CALCULATIONS
SOLID ARGON
MATRIX PREPARATION
TRANSITION-METALS
WAVE-FUNCTIONS
MH4-M
ATOMS
Matrix Infrared Spectra of Manganese and Iron Isocyanide Complexes
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 卷号: 121, 期号: 46, 页码: 8835-8842
作者:
Chen, XT
;
Li, QNA
;
Andrews, L
;
Gong, Y
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2018/08/30
Density-functional Calculations
Electronic Ground-state
Gaussian-basis Sets
Molecular Calculations
Transition-metals
Hydrogen-cyanide
Solid Argon
Atoms
Fenc
Fecn
Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 卷号: 13, 期号: 10, 页码: 4829-4840
作者:
Yanai, T
;
Saitow, M
;
Xiong, XG
;
Chalupsky, J
;
Kurashige, Y
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2018/08/30
Initio Quantum-chemistry
Gaussian-basis Sets
Wave-functions
Excited-states
Unitary-invariant
Energy Gradients
Size-consistent
Product States
Level Shift
Atoms Li
On the gold-ligand covalency in linear [AuX2](-) complexes
期刊论文
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:19/0
  |  
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
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