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北京大学 [17]
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期刊论文 [51]
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Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Property and Molecular Nonlinearity
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 卷号: 124, 期号: 27, 页码: 5563-5569
作者:
Liu, Zeyu
;
Tian, Ziqi
;
Lu, Tian
;
Hua, Shugui
收藏
|
浏览/下载：7/0
|
提交时间：2020/12/16
DENSITY-FUNCTIONAL THEORY
ZETA VALENCE QUALITY
GAUSSIAN-BASIS SETS
1ST HYPERPOLARIZABILITY
EXCITATION-ENERGIES
OPTICAL PROPERTIES
APPROXIMATION
ABSORPTION
PARAMETERS
CRYSTAL
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
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|
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
Regulating the performance of polybenzoxazine via the regiochemistry of amide substituents
期刊论文
POLYMER, 2019, 卷号: 181
作者:
Liu, Jingkai
;
Cao, Lijun
;
Dai, Jinyue
;
Xia, Dasha
;
Peng, Yunyan
收藏
|
浏览/下载：37/0
|
提交时间：2019/12/18
BONDING INTERACTION INFLUENCE
RING-OPENING POLYMERIZATION
SURFACE-FREE-ENERGY
GAUSSIAN-BASIS SETS
THERMAL-PROPERTIES
ATOMS LI
BENZOXAZINE
FURAN
BEHAVIOR
NETWORKS
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
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浏览/下载：25/0
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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
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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
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|
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
Performance of TD-DFT for Excited States of Open-Shell Transition Metal Compounds
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2017
Suo, Bingbing
;
Shen, Kaiyuan
;
Li, Zhendong
;
Liu, Wenjian
收藏
|
浏览/下载：7/0
|
提交时间：2017/12/03
DENSITY-FUNCTIONAL THEORY
MULTIREFERENCE PERTURBATION-THEORY
GAUSSIAN-BASIS SETS
GENERALIZED-GRADIENT-APPROXIMATION
CORRELATED MOLECULAR CALCULATIONS
CONFIGURATION-INTERACTION METHOD
POTENTIAL-ENERGY SURFACES
MODEL-SPACE COEFFICIENTS
COUPLED-CLUSTER METHOD
ANO BASIS-SETS
Carbanion Translocations via Intramolecular Proton Transfers: A Quantum Chemical Study
期刊论文
JOURNAL OF ORGANIC CHEMISTRY, 2017
Wang, Yi
;
Cai, Pei-Jun
;
Yu, Zhi-Xiang
收藏
|
浏览/下载：3/0
|
提交时间：2017/12/03
GAUSSIAN-BASIS SETS
TRANSITION-STATE METHOD
CORRELATED MOLECULAR CALCULATIONS
CATALYZED 3+2 CYCLOADDITION
COUPLED ELECTRON-TRANSFER
ALPHA-AMINO NITRILES
NATURAL ORBITALS
GAS-PHASE
THEORETICAL-ANALYSIS
TAXADIENE SYNTHASE
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