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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
Synthesis of Macromolecular Aromatic Epoxy Resins as Anticorrosive Materials: Computational Modeling Reinforced Experimental Studies
期刊论文
ACS OMEGA, 2020, 卷号: 5, 期号: 7, 页码: 3151-3164
作者:
Dagdag, Omar
;
Safi, Zaki
;
Qiang, Yujie
;
Erramli, Hamid
;
Guo, Lei
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  |  
浏览/下载:64/0
  |  
提交时间:2020/12/16
CORROSION INHIBITION PERFORMANCE
MOLECULAR-DYNAMICS SIMULATION
DENSITY-FUNCTIONAL THEORY
CARBON-STEEL CORROSION
MILD-STEEL
SCHIFF-BASE
HCL MEDIUM
STEREOCHEMICAL CONFORMATION
QUINOLINE DERIVATIVES
ABSOLUTE HARDNESS
Coordination behavior of uranyl with PDAM derivatives in solution: Combined study with ESI-MS and DFT
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2020, 卷号: 300
作者:
Kong, Xiang-He
;
Wu, Qun-Yan
;
Zhang, Xin-Rui
;
Wang, Cui
;
Hu, Kong-Qiu
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  |  
浏览/下载:7/0
  |  
提交时间:2020/12/16
SEGMENTED CONTRACTION SCHEME
DENSITY-FUNCTIONAL THEORY
SELECTIVE EXTRACTION
MASS-SPECTROMETRY
LIGAND
COMPLEXES
ACTINIDES
SEPARATION
ELEMENTS
EU(III)
Theoretical Prediction of the Potential Applications of Phenanthroline Derivatives in Separation of Transplutonium Elements
期刊论文
INORGANIC CHEMISTRY, 2020, 卷号: 59, 期号: 16, 页码: 11469-11480
作者:
Liu, Yang
;
Wang, Cong-Zhi
;
Wu, Qun-Yan
;
Lan, Jian-Hui
;
Chai, Zhi-Fang
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  |  
浏览/下载:66/0
  |  
提交时间:2020/12/16
DENSITY-FUNCTIONAL THEORY
COORDINATION CHEMISTRY
ELECTRIC-FIELD
ACTINIDE
LANTHANIDE
COMPLEXES
COVALENCY
AM(III)/EU(III)
EXTRACTION
HYDRATION
Theoretical insights into selective separation of trivalent actinide and lanthanide by ester and amide ligands based on phenanthroline skeleton
期刊论文
DALTON TRANSACTIONS, 2020, 卷号: 49, 期号: 13, 页码: 4093-4099
作者:
Wang, Cui
;
Wu, Qun-Yan
;
Wang, Cong-Zhi
;
Lan, Jian-Hui
;
Nie, Chang-Ming
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  |  
浏览/下载:68/0
  |  
提交时间:2020/12/16
SEGMENTED CONTRACTION SCHEME
DENSITY-FUNCTIONAL THEORY
MINOR ACTINIDES
AM(III)/EU(III) SELECTIVITY
EXTRACTION SEPARATION
WAVE-FUNCTION
F-ELEMENTS
COMPLEXATION
ENERGY
DESIGN
Investigation of Ion-Solvent Interactions in Nonaqueous Electrolytes Using in Situ Liquid SIMS
期刊论文
ANALYTICAL CHEMISTRY, 2018, 卷号: 90, 期号: 5, 页码: 3341-3348
作者:
Borodin, O
;
Zhang, YY
;
Su, M
;
Yu, XF
;
Zhou, YF
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  |  
浏览/下载:35/0
  |  
提交时间:2018/12/27
CARBONATE-BASED ELECTROLYTES
DENSITY-FUNCTIONAL THEORY
MASS-SPECTROMETRY
BATTERY ELECTROLYTES
PROPYLENE CARBONATE
LI-ION
PREFERENTIAL SOLVATION
INTERPHASIAL CHEMISTRY
MOLECULAR-DYNAMICS
ETHYLENE CARBONATE
Understanding the interactions between lithium polysulfides and N-doped graphene using density functional theory calculations
期刊论文
NANO ENERGY, 2016, 卷号: 25, 页码: 203-210
Yin, Li-Chang
;
Liang, Ji
;
Zhou, Guang-Min
;
Li, Feng
;
Saito, Riichiro
;
Cheng, Hui-Ming
收藏
  |  
浏览/下载:39/0
  |  
提交时间:2016/08/22
Lithium-sulfur battery
Shuttling effect
Density functional theory calculation
Nitrogen-doping
Graphene
Performance of Twelve Density Functional Theory Methods in the Characterization of Three Trivalent Uranium Complexes
期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2015, 卷号: 31, 期号: 7, 页码: 1283-1301
作者:
Ding, WJ
;
Fang, WH
;
Chai ZF(柴之芳)
;
Wang DQ(王东琪)
;
Chai, ZF
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2016/04/18
Density functional theory
Trivalent uranium complex
Computational actinide chemistry
QTAIM
Study on Lithium Insertion in Lepidocrocite and lambda-MnO2 Type TiO2: A First-Principles Prediction
期刊论文
CHINESE JOURNAL OF CHEMISTRY, 2013, 卷号: 31, 期号: 10, 页码: 1257-1262
作者:
Liu, YH
;
Wu JY(吴静怡)
;
Wu, JY
;
Zhao, W
;
Chu, JL
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2016/04/08
titanium dioxide
lithium insertion
diffusion
density functional theory
transition state
Two Possible Photoreaction Pathways of L-Valine Optical Isomerization
期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2012, 卷号: 28, 期号: 8, 页码: 1830-1836
作者:
Ma, CC
;
Pu, M
;
Wei, M
;
Li, JN
;
Li, ZH
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  |  
浏览/下载:16/0
  |  
提交时间:2016/04/08
Valine
Optical isomerization
Density functional theory
Ab initio molecular orbital theory
Solvent effect
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