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中国科学院上海应用物理研究所机构知识库
Knowledge Management System Of Shanghai Institute of Applied Physics, CAS
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中科院上海应用物理... [24]
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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
Authors:
Wei, R
;
Chen, XT
;
Gong, Y
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Submit date:2019/12/30
GAUSSIAN-BASIS SETS
INFRARED-SPECTRA
THEORETICAL INVESTIGATIONS
MOLECULAR CALCULATIONS
REVERSIBLE BINDING
OXYGEN DIFLUORIDE
ATOMS
SO2
SINGLE
PLANAR
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
Authors:
Wei, R
;
Chen, XT
;
Gong, Y
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GAUSSIAN-BASIS SETS
INFRARED-SPECTRA
THEORETICAL INVESTIGATIONS
MOLECULAR CALCULATIONS
ATOM REACTIONS
TRIPLE BONDS
METAL ATOM
COORDINATION
ACTIVATION
TITANIUM
Optimizing reaction paths for methanol synthesis from CO2 hydrogenation via metal-ligand cooperativity
期刊论文
NATURE COMMUNICATIONS, 2019, 卷号: 10, 期号: -, 页码: —
Authors:
Chen, YZ
;
Li, HL
;
Zhao, WH
;
Zhang, WB
;
Li, JW
;
Li, W
;
Zheng, XS
;
Yan, WS
;
Zhang, WH
;
Zhu, JF
;
Si, R
;
Zeng, J
Adobe PDF(1158Kb)
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Submit date:2019/12/30
CARBON-DIOXIDE
STRUCTURE SENSITIVITY
ORGANIC FRAMEWORKS
BASIS-SETS
CONVERSION
CATALYSTS
OXIDE
CU
CAPTURE
COPPER
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
Authors:
Wei, R
;
Chen, XT
;
Gong, Y
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Submit date:2020/10/16
GAUSSIAN-BASIS SETS
MOLECULAR CALCULATIONS
MATRIX PREPARATION
CORRELATION-ENERGY
INFRARED-SPECTRA
COORDINATION
SINGLE
ATOMS
SO2
THERMOCHEMISTRY
Theoretical evaluation of microscopic structural and macroscopic thermo-physical properties of molten AF-ThF4 systems (A = Li+, Na+ and K+)
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2019, 卷号: 277, 期号: -, 页码: 409—417
Authors:
Guo, XJ
;
Qian, HL
;
Dai, JX
;
Liu, WH
;
Hu, JT
;
Shen, RF
;
Wang, JQ
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Submit date:2019/12/30
MOLECULAR-DYNAMICS SIMULATION
CHARGE DECOMPOSITION ANALYSIS
SALT REACTOR
1ST-PRINCIPLES DESCRIPTION
LIQUID BEF2
BASIS-SETS
MIXTURES
THORIUM
SCHEME
Formation of Cerium and Neodymium Isocyanides in the Reactions of Cyanogen with Ce and Nd Atoms in Argon Matrices
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 卷号: 123, 期号: 38, 页码: 8208-8219
Authors:
Fang, ZT
;
Vasiliu, M
;
Chen, XT
;
Gong, Y
;
Andrews, L
;
Dixon, DA
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Submit date:2020/10/16
ORDER REGULAR APPROXIMATION
ABLATED U ATOMS
INFRARED-SPECTRA
TRIPLE EXCITATIONS
BASIS-SETS
CHEMISTRY
CYANIDE
THORIUM
COORDINATION
U(NC)(2)
Tetrapositive Hafnium-Diamide Complexes in the Gas Phase: Formation, Structure and Reaction
期刊论文
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 2019, 卷号: 30, 期号: 12, 页码: 2623-2631
Authors:
Chen, XT
;
Gong, Y
Adobe PDF(924Kb)
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Submit date:2020/10/16
MOLECULAR-ORBITAL METHODS
MULTIPLY-CHARGED IONS
METAL TRICATIONS
BASIS-SETS
COORDINATION
CHEMISTRY
DISSOCIATION
STABILITY
ZIRCONIUM
ELEMENTS
Anion photoelectron spectroscopy and chemical bonding of ThO2- and ThO3-
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2018, 卷号: 148, 期号: 24, 页码: -
Authors:
Li, YL
;
Zou, JH
;
Xiong, XG
;
Xie, H
;
Tang, ZC
;
Ge, M
;
Zhao, YF
;
Liu, HT
Adobe PDF(1743Kb)
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Submit date:2019/12/17
2-ELECTRON VALENCE INDEXES
ELECTRONIC-STRUCTURE
INFRARED-SPECTRA
ROTATIONAL ANALYSIS
ACTINIDE COMPLEXES
URANIUM-OXIDES
BAND SYSTEMS
BASIS-SETS
MATRIX
UO2
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
Authors:
Chen, XT
;
Li, QNA
;
Andrews, L
;
Gong, Y
Adobe PDF(1165Kb)
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Submit date: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
Reactions of Laser-Ablated Aluminum Atoms with Cyanogen: Matrix Infrared Spectra and Electronic Structure Calculations for Aluminum Isocyanides Al(NC)(1,2,3) and Their Novel Dimers
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 卷号: 122, 期号: 24, 页码: 5342-5353
Authors:
Andrews, L
;
Cho, HG
;
Gong, Y
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Submit date:2019/12/17
DENSITY-FUNCTIONAL THEORY
AB-INITIO
THEORETICAL INVESTIGATIONS
SOLID HYDROGEN
BASIS-SETS
AL
COMPLEXES
FREQUENCIES
MOLECULES
GA