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科研机构
上海应用物理研究所 [99]
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期刊论文 [99]
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2020 [22]
2019 [23]
2018 [24]
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Organometallic-Based Hybrid Perovskite Piezoelectrics with a Narrow Band Gap
期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2020, 卷号: 142, 期号: 41, 页码: 17787-17794
作者:
Zhang, ZX
;
Zhang, HY
;
Zhang, W
;
Chen, XG
;
Wang, H
收藏
  |  
浏览/下载:43/0
  |  
提交时间:2021/09/06
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
DIELECTRIC-PROPERTIES
TEMPERATURE
TRANSITION
SALT
Revealing the role of tellurium in palladium-tellurium catalysts for the direct synthesis of hydrogen peroxide
期刊论文
JOURNAL OF CATALYSIS, 2020, 卷号: 385, 页码: 21-29
作者:
Tian, PF
;
Xuan, FZ
;
Ding, DD
;
Sun, Y
;
Xu, XY
收藏
  |  
浏览/下载:36/0
  |  
提交时间:2021/09/06
NEAR-ATMOSPHERIC PRESSURES
TOTAL-ENERGY CALCULATIONS
FINDING SADDLE-POINTS
DIRECT H2O2 SYNTHESIS
AT-PD SURFACES
ULTRAHIGH-VACUUM
ACTIVE-SITES
CO OXIDATION
H-2
O-2
Role of local coordination in bimetallic sites for oxygen reduction: A theoretical analysis
期刊论文
JOURNAL OF ENERGY CHEMISTRY, 2020, 卷号: 44, 页码: 131-137
作者:
Yang, YQ
;
Zhang, H
;
Liang, ZF
;
Yin, YR
;
Mei, BB
收藏
  |  
浏览/下载:80/0
  |  
提交时间:2021/09/06
TOTAL-ENERGY CALCULATIONS
ACTIVE-SITES
ELECTROCATALYSTS
CATALYSTS
DESIGN
IDENTIFICATION
PERFORMANCE
CARBON
CON4
Selective shortening of gold nanorods: when surface functionalization dictates the reactivity of nanostructures
期刊论文
NANOSCALE, 2020, 卷号: 12, 期号: 44, 页码: 22658-22667
作者:
Khelfa, A
;
Meng, J
;
Byun, C
;
Wang, GL
;
Nelayah, J
收藏
  |  
浏览/下载:96/0
  |  
提交时间:2021/09/06
TOTAL-ENERGY CALCULATIONS
IN-SITU
NANOPARTICLES
BIODEGRADATION
METALS
GROWTH
ADSORPTION
NUCLEATION
NANOCUBES
DYNAMICS
Unrevealing the thermophysical properties and microstructural evolution of MgCl2-NaCl-KCl eutectic: FPMD simulations and experimental measurements
期刊论文
SOLAR ENERGY MATERIALS AND SOLAR CELLS, 2020, 卷号: 210, 页码: -
作者:
Li, XJ
;
Li, N
;
Liu, WH
;
Tang, ZF
;
Wang, JQ
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2021/09/06
MOLECULAR-DYNAMICS SIMULATIONS
TOTAL-ENERGY CALCULATIONS
TRANSPORT-PROPERTIES
LOCAL STRUCTURES
THERMAL-CONDUCTIVITY
CORROSION BEHAVIOR
MOLTEN CHLORIDE
SHEAR VISCOSITY
SALTS
Sulfur Dioxide Complexes of Main-Group Elements: from SO20 to SO2- and SO22- upon Coordination to Aluminum and Silicon Difluorides
期刊论文
INORGANIC CHEMISTRY, 2020, 卷号: 59, 期号: 7, 页码: 4703-4710
作者:
Wei, R
;
Chen, XT
;
Gong, Y
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2021/09/06
DENSITY-FUNCTIONAL CALCULATIONS
MATRIX INFRARED-SPECTRA
CORRELATION-ENERGY
CHEMISTRY
MONOXIDE
HYDROGEN
ATOMS
APPROXIMATION
LANTHANIDE
MECHANISM
The phase equilibria of the Ti-V-M (M = Si, Nb, Ta) ternary systems
期刊论文
INTERMETALLICS, 2020, 卷号: 118, 页码: -
作者:
Hu, B
;
Yao, B
;
Wang, J
;
Liu, Y
;
Wang, CJ
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2021/09/06
TOTAL-ENERGY CALCULATIONS
REGULAR SOLUTION MODEL
THERMODYNAMIC CALCULATION
BINARY
CR
DNA-Guided Room-Temperature Synthesis of Single-Crystalline Gold Nanostructures on Graphdiyne Substrates
期刊论文
ACS CENTRAL SCIENCE, 2020, 卷号: 6, 期号: 5, 页码: 779-786
作者:
Chen, XL
;
He, F
;
Fang, WN
;
Shen, JL
;
Liu, XG
收藏
  |  
浏览/下载:39/0
  |  
提交时间:2021/09/06
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
BIOLOGICAL SYNTHESIS
OPTICAL-PROPERTIES
NANOWIRES
GRAPHENE
SURFACE
IDENTIFICATION
TRANSITION
ADSORPTION
Effects of alloy compositions on hydrogen behaviors at a nickel grain boundary and a coherent twin boundary
期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2020, 卷号: 45, 期号: 18, 页码: 10951-10961
作者:
Hui, J
;
Yang, G
;
Liu, M
;
Liu, WG
;
Wang, B
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2021/09/06
1ST-PRINCIPLES CALCULATIONS
EMBRITTLEMENT
VACANCY
SEGREGATION
DIFFUSION
CLUSTERS
STEEL
NI
DECOHESION
SIMULATION
Efficient and stable Ruddlesden-Popper perovskite solar cell with tailored interlayer molecular interaction
期刊论文
NATURE PHOTONICS, 2020, 卷号: 14, 期号: 3, 页码: 154-
作者:
Ren, H
;
Yu, SD
;
Chao, LF
;
Xia, YD
;
Sun, YH
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2021/09/06
TOTAL-ENERGY CALCULATIONS
OPTICAL-PROPERTIES
HALIDE PEROVSKITES
STABILITY
MIGRATION
LENGTHS
SULFUR
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