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合肥物质科学研究院 [26]
金属研究所 [22]
兰州理工大学 [13]
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期刊论文 [81]
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2022 [81]
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Physics [5]
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Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoOxS4-x2- Species in the Aqueous Phase by the ONIOM Method
期刊论文
ACS EARTH AND SPACE CHEMISTRY, 2022, 页码: 14
作者:
He YY(何雨旸)
;
Gao,Caihong
;
Wei,Wei
;
Liu,Yun
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2023/02/03
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
Lattice Distortions and Multiple Valence Band Convergence Contributing to High Thermoelectric Performance in MnTe
期刊论文
SMALL, 2022
作者:
Xiong, Wenjie
;
Wang, Zhichao
;
Zhang, Xuemei
;
Wang, Chong
;
Yin, Liangcao
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2022/12/23
band convergence
Chalcogenide
Lattice Distortions
Thermoelectric materials
Atomically dispersed bimetallic Fe-Co electrocatalysts for green production of ammonia
期刊论文
NATURE SUSTAINABILITY, 2022
作者:
Zhang, Shengbo
;
Han, Miaomiao
;
Shi, Tongfei
;
Zhang, Haimin
;
Lin, Yue
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  |  
浏览/下载:22/0
  |  
提交时间:2022/12/23
MgXN2 (X = Hf/Zr) Monolayers: Auxetic Semiconductor with Highly Anisotropic Optical/Mechanical Properties and Carrier Mobility br
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2022
作者:
Li, Pengfei
;
Xu, Yuehua
;
Liang, Changhao
;
Zeng, Xiao Cheng
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  |  
浏览/下载:19/0
  |  
提交时间:2022/12/23
First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel
期刊论文
Surface Science, 2022, 卷号: 725
作者:
Long, Xinglin
;
Shi, Jingli
;
Zhu, Jun
;
Wan, Lei
;
Gao, Tao
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  |  
浏览/下载:30/0
  |  
提交时间:2022/08/09
Alloying
Alloying elements
Aluminum corrosion
Atoms
Austenitic stainless steel
Bismuth
Calculations
Corrosion inhibitors
Corrosive effects
Density functional theory
Eutectics
Steel corrosion
Adsorption effect
Adsorption energies
Escape
Fe atoms
First principle calculations
First principles
Lead-bismuth eutectic
Lead-bismuth eutectics
Metal atoms
Utilizing fast ion conductor for single-crystal Ni-rich cathodes to achieve dual-functional modification of conductor network constructing and near-surface doping
期刊论文
Energy Storage Materials, 2022, 卷号: 52, 页码: 19-28
作者:
Zhou, Xin'an
;
Zhang, Feilong
;
Fu, Xiaolan
;
Zhang, Ningshuang
;
Huang, Jin
收藏
  |  
浏览/下载:28/0
  |  
提交时间:2022/08/09
Aluminum compounds
Cathodes
Crystal structure
Density functional theory
Doping (additives)
Electric discharges
Electrolytes
Lanthanum compounds
Lithium compounds
Lithium-ion batteries
Metal ions
Network layers
Nickel oxide
Niobium
Niobium compounds
Sintering
Cutoff voltage
Dual-functional modification
Fast-ion conductors
Functional modification
High cut-off voltage
High-voltages
Interfacial instability
Lini0.8co0.15al0.05O2
Near surfaces
Ni-rich cathode
Effect of alloying elements on the interface of fcc-Fe/Ni3Al by first principle calculations
期刊论文
Computational Materials Science, 2022, 卷号: 214
作者:
Guo, Xin
;
Zhou, Jitian
;
Zhang, Xingxing
;
Yang, Ping
;
Ren, Junqiang
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2022/09/22
Alloying
Atoms
Austenite
Calculations
Chemical bonds
Density functional theory
Electrons
Density diagram
Differential charge
First principle calculations
First principles
Heat-resistant steel
Interface energy
Interface property
Orbital electrons
Orbitals
Segregation
Temperature-dependent Raman spectra of KTaO3 crystal and melt along with its phonon and electronic properties
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2022, 卷号: 365
作者:
Wang, Jian
;
You, Jing L.
;
Wang, Xu P.
;
Wang, Min
;
Zhang, Qing L.
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2022/12/23
Temperature dependence
Microstructure
DFT
Raman spectroscopy
"Nano Killers" Activation by permonosulfate enables efficient anaerobic microorganisms disinfection
期刊论文
JOURNAL OF HAZARDOUS MATERIALS, 2022, 卷号: 440, 页码: 10
作者:
Wang, Jin
;
Wang, Yi
;
Ren, Wenyu
;
Zhang, Dun
;
Ju, Peng
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2023/01/04
MoS2 nanosheet
S vacancy
Permonosulfate
Anti -anaerobic activity
Microbiologically influenced corrosion
Theoretical prediction on structure evolution and optimal properties of silicon modified hexagonal boron nitride as interphase in SiCf/SiC composite
期刊论文
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2022, 卷号: 42, 期号: 13, 页码: 5323-5333
作者:
Zhang, Siyan
;
Liu, Mei
;
Luo, Yixiu
;
Sun, Luchao
;
Wang, Jiemin
收藏
  |  
浏览/下载:37/0
  |  
提交时间:2022/09/16
Ab Initio molecular dynamics (AIMD)
Si-doped h-BN
Ceramic matrix composites (CMCs)
Interphase
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