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Computational Auxiliary for the Progress of Sodium-Ion Solid-State Electrolytes
期刊论文
ACS NANO, 2021, 卷号: 15
作者:
Yang, Kaishuai
;
Liu, Dayong
;
Qian, Zhengfang
;
Jiang, Dongting
;
Wang, Renheng
收藏
  |  
浏览/下载:36/0
  |  
提交时间:2022/03/21
sodium-ion solid-state electrolytes
all-solid-state sodium batteries
computational auxiliary
ab initio calculations
molecular dynamics simulations
nanoscale insight
ion transport mechanisms
sodium-ion conductor
Coherent and incoherent effects of nanopores on thermal conductance in silicene
期刊论文
International Journal of Thermal Sciences, 2021, 卷号: 167
作者:
Cui, Liu
;
Wei, Gaosheng
;
Li, Zhao
;
Ma, Jingjian
;
Du, Xiaoze
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2021/06/03
Calculations
Coherent scattering
Heat conduction
Metamaterials
Molecular dynamics
Nanopores
Phonons
Silicene
Thermal conductivity
% reductions
Artificial periodicity
First principles
Nanomesh
New approaches
Optical phonons
Phonon bandgap
Silicene
Thermal
Thermal conductance
Effects of pressure on the generalized stacking fault energy and twinning propensity of face-centered cubic metals
期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 866, 页码: 12
作者:
Yan, J. X.
;
Zhang, Z. J.
;
Yu, H.
;
Li, K. Q.
;
Hu, Q. M.
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  |  
浏览/下载:30/0
  |  
提交时间:2021/10/15
Molecular dynamics simulations
First-principles calculations
High-pressure
High entropy alloy
Twinning
Phase transitions
Thermal Transport in Graphene Nanomesh: Unraveling the Role of Brillouin Zone Folding, Phonon Localization and Phonon Confinement
期刊论文
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 2021, 卷号: 165, 页码: -
作者:
Cui, Liu
;
Wei, Gaosheng
;
Li, Zhao
;
Du, Xiaoze
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2021/03/12
Calculations
Graphene
Heat conduction
Molecular dynamics
Phonons
Thermal insulation
First-principles calculation
Insulation applications
Molecular dynamics simulations
Optical phonon modes
Phonon confinement
Phonon dispersions
Phonon localization
Reduction of thermal conductivity
Optoelectronic properties of diathiafulvalene-functionalized diketopyrrolopyrrole–fullerene molecular dyad
期刊论文
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2020, 卷号: 242
作者:
X.-J., Lu
;
C.-R., Zhang
;
J.-J., Gong
;
W., Wang
;
Z.-J., Liu
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  |  
浏览/下载:2/0
  |  
提交时间:2020/11/14
Charge transfer
Electronic structure
Excited states
Fullerenes
Interface states
Light absorption
Molecular orbitals
Organic solar cells
Diketopyrrolopyrroles
Effective electrons
Energy differences
Excitation properties
Interface disorders
Optoelectronic properties
Quantum chemistry calculations
Quasi-degeneration
Inhomogeneities of charge distribution in porous graphitic carbon nitride g-CxNy nanosheets
期刊论文
European Physical Journal D, 2020, 卷号: 74, 期号: 12
作者:
Liang, Zefen
;
He, Tianxiang
;
Xue, Hongtao
;
Tang, Fuling
;
Fan, Ding
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2022/02/18
Charge distribution
Graphitic Carbon Nitride
Molecular orbitals
Orbital calculations
Porous materials
Characterization of covalent binding of tyrosine kinase inhibitors to plasma proteins
期刊论文
DRUG METABOLISM AND PHARMACOKINETICS, 2020, 卷号: 35, 期号: 5, 页码: 456-465
作者:
Liu, Xiaoyun
;
Feng, Dan
;
Zheng, Mingyue
;
Cui, Yongmei
;
Zhong, Dafang
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2020/12/21
Covalent tyrosine kinase inhibitors
Covalent binding
Human serum albumin
Molecular docking
Quantitative calculations
Linear modeling
Species difference
Fusion of thienyl into the backbone of electron acceptor in organic photovoltaic heterojunctions: A comparative study of BTPT-4F and BTPTT-4F
期刊论文
New Journal of Chemistry, 2020, 卷号: 44, 期号: 14, 页码: 5224-5234
作者:
Bai, Rui-Rong
;
Zhang, Cai-Rong
;
Wu, You-Zhi
;
Zhang, Mei-Ling
;
Chen, Yu-Hong
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2020/11/14
Cell engineering
Charge transfer
Dipole moment
Dissociation
Electrons
Heterojunctions
Molecular orbitals
Nanostructured materials
Red Shift
Charge recombinations
Highest occupied molecular orbital
Low-lying excited state
Lowest unoccupied molecular orbital
Organic bulk-heterojunction solar cells
Organic photovoltaics
Power conversion efficiencies
Quantum chemistry calculations
Realization of a Heusler alloy Mn2FeAl with B2 ordering
期刊论文
Applied Physics Letters, 2020, 卷号: 116, 期号: 13
作者:
Lv, Bing
;
Lian, Zhongyuan
;
Miao, Yu
;
Gao, Cunxu
;
Si, Mingsu
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2020/11/14
Calculations
Electronic structure
Magnesia
Molecular beam epitaxy
Oxide minerals
Cubic phase
Density of state
Epitaxially grown
First-principles calculation
Heusler alloys
MgO substrate
Spin-down band
Spin-down state
Synthesis and Protein Tyrosine Phosphatase 1B (PTP1B) Inhibitory Activity Evaluation of Novel Carbazole-Based Carbohydrazone Derivatives
期刊论文
CHINESE JOURNAL OF ORGANIC CHEMISTRY, 2020, 卷号: 40, 期号: 2, 页码: 478-488
作者:
Li, Yingjun
;
Liu, Xuejie
;
Liu, Jihong
;
Gao, Lixin
;
Jin, Kun
收藏
  |  
浏览/下载:44/0
  |  
提交时间:2020/07/01
carbohydrazone
carbazole
synthesis
PTP1B inhibitor
molecular docking
DFT calculations
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