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Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoO
x
S
4-
x
2-
Species in the Aqueous Phase by the ONIOM Method
期刊论文
ACS EARTH AND SPACE CHEMISTRY, 2023, 卷号: 7, 期号: 1, 页码: 142-155
作者:
He, Yuyang
;
Gao, Caihong
;
Wei, Wei
;
Liu, Yun
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2024/01/08
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
Work function mediated interface charge kinetics for boosting photocatalytic water sterilization
期刊论文
JOURNAL OF HAZARDOUS MATERIALS, 2023, 卷号: 442
作者:
Liu, ZL
;
Gao, WZ
;
Liu, LZ
;
Luo, SJ
;
Zhang, C
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2022/12/02
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
Chemically Assisted Precompression of Hydrogen Molecules in Alkaline-Earth Tetrahydrides
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2022, 卷号: 13
作者:
Pena-Alvarez, Miriam
;
Binns, Jack
;
Marques, Miriam
;
Kuzovnikov, Mikhail A.
;
Dalladay-Simpson, Philip
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  |  
浏览/下载:11/0
  |  
提交时间:2022/12/22
Exploring the effects of temperature-driven phase transition on supercapacitive performance of cobalt diselenide
期刊论文
JOURNAL OF POWER SOURCES, 2022, 卷号: 541
作者:
Li, Mingjie
;
Liu, Weizhe
;
Ju, Jiaming
;
Xie, Lixiang
;
Chen, Yuhong
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  |  
浏览/下载:24/0
  |  
提交时间:2022/07/19
Cobalt diselenide
Phase transition
Supercapacitor
Density function theory
Surface Oxygen Vacancies Confined by Ferroelectric Polarization for Tunable CO Oxidation Kinetics
期刊论文
ADVANCED MATERIALS, 2022, 页码: 9
作者:
Ren, Zhaohui
;
Ruan, Luoyuan
;
Yin, Lichang
;
Akkiraju, Karthik
;
Giordano, Livia
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  |  
浏览/下载:19/0
  |  
提交时间:2022/09/16
ferroelectrics
polarization screening
surface oxygen vacancies
tunable oxidation reaction
Electron emission mechanism of scandium-tungsten cathodes
期刊论文
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 2022, 卷号: 105, 页码: 5
作者:
Cheng, Yin
;
Sun, Yuan
;
Zhou, Yizhou
;
Wang, Shiyang
;
Meng, Jie
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  |  
浏览/下载:18/0
  |  
提交时间:2022/07/14
Thermoelectric materials
Crystal structure
Electronic structure
Density functional theory
First-principle calculations
Anion-doped CeO2 for high-performance lithium-sulfur batteries
期刊论文
Applied Surface Science, 2022, 卷号: 584
作者:
Chen, Jingzhou
;
Feng, Wangjun
;
W., Zhao
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  |  
浏览/下载:20/0
  |  
提交时间:2022/04/21
Cathodes
Cerium oxide
Costs
Density functional theory
Doping (additives)
Energy gap
Ions
Lithium batteries
Lithium sulfur batteries
Reaction kinetics
Sulfur compounds
Anion doping
Capacity costs
Cathodes material
CeO2-xSx nanoparticle
Commercialisation
Lithium/sulfur batteries
Low-costs
Performance
Theoretical capacity
Ultra-high
Density functional theory calculations of nitrogen and oxygen equilibrium isotope fractionations in NO3--NO2--H2O aqueous system reveal inverse kinetic isotope effects during nitrite oxidation
期刊论文
APPLIED GEOCHEMISTRY, 2022, 卷号: 139, 页码: 11
作者:
He, Yuyang
;
Li, Long
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2022/07/18
Reduced partition function ratio
Nitrate reduction
Water-droplet model
Solvent effect
Inverse kinetic isotope effect
First-principles study of phase transition of BaF2 under high pressue
期刊论文
ACTA PHYSICA SINICA, 2022, 卷号: 71, 期号: 1, 页码: 8
作者:
Tian Cheng
;
Lan Jian-Xiong
;
Wang Cang-Long
;
Zhai Peng-Fei
;
Liu Jie
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2022/04/11
first-principles
BaF2
phase transition
hysteresis
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