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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:1/0
  |  
提交时间:2024/01/08
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
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:20/0
  |  
提交时间:2023/02/03
paleoredox proxy
ab initio molecular dynamics
implicit solvent model
dispersion correction
water-droplet
periodical boundary condition
Comparison and theoretical analysis of the photocatalytic performance of Ni2+-Fe3+-CO32−-LDHs and Ni2+-Al3+-CO32−-LDHs
期刊论文
Journal of Molecular Structure, 2022, 卷号: 1262
作者:
Song, Xiaoli
;
Pang, Yaming
;
Yuan, Yuanyuan
;
Fu, Yuxiu
;
Gao, Liguo
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2022/04/21
Calculations
Citrus fruits
Energy gap
Nickel
Photocatalytic activity
Precipitation (chemical)
Wastewater treatment
D orbitals
DFT
Dyes wastewaters
Fe 3+
Homogeneous Precipitation
Hydrotalcites
Low band gap
Ni2+-al3+-CO32−-LDH
Ni2+-fe3+-CO32−-LDH
Single electron
A nonflammable electrolyte for ultrahigh-voltage (4.8 V-class) Li||NCM811 cells with a wide temperature range of 100 degrees C
期刊论文
ENERGY & ENVIRONMENTAL SCIENCE, 2022, 页码: 10
作者:
Xiao, Peitao
;
Zhao, Yun
;
Piao, Zhihong
;
Li, Baohua
;
Zhou, Guangmin
收藏
  |  
浏览/下载:31/0
  |  
提交时间:2022/07/01
Visualizing the evolution from Mott insulator to Anderson insulator in Ti-doped 1T-TaS2
期刊论文
NPJ QUANTUM MATERIALS, 2022, 卷号: 7
作者:
Zhang, Wenhao
;
Gao, Jingjing
;
Cheng, Li
;
Bu, Kunliang
;
Wu, Zongxiu
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  |  
浏览/下载:27/0
  |  
提交时间:2022/02/14
Azatriphenylene-based D-A-D-typed hole-transporting materials for perovskite solar cells with tunable energy levels and high mobility
期刊论文
SOLAR ENERGY, 2021, 卷号: 224, 页码: 491-499
作者:
Sun, Zhu-Zhu
;
Feng, Shuai
;
Ding, Wei-Lu
;
Peng, Xing-Liang
;
Liu, Jing-Lun
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2021/08/31
Perovskite Solar Cells
Small Molecule Htms
D-a-d-typed Configuration
Azatriphenylene
Computational Study
DFT Mechanism of Cu Catalyzed Coupling Reaction to Alkyl Aryl Ethers
期刊论文
ACTA CHIMICA SINICA, 2021, 卷号: 79, 期号: 7, 页码: 948-952
作者:
Man, Qingmin
;
Fu, Zunyun
;
Liu, Tiantian
;
Zheng, Mingyue
;
Jiang, Hualiang
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2021/11/04
density functional theory
Cu catalyzed
Ullmann C=O coupling
tert-butoxide
Theoretical study of the interplay between double chalcogen-bonding interactions and halogen bonds in ditopic molecular module systems
期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021, 卷号: 1198, 页码: 10
作者:
Wu, Han
;
Lu, Yunxiang
;
Peng, Changjun
;
Xu, Zhijian
;
Liu, Honglai
收藏
  |  
浏览/下载:81/0
  |  
提交时间:2021/05/24
Double chalcogen bonds
Halogen bonds
Energetic effects
Ditopic modules
Theoretical calculations
Hydrogen bond donor functionalized poly(ionic liquid)s for efficient synergistic conversion of CO2 to cyclic carbonates
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 卷号: 23, 期号: 3, 页码: 2005-2014
作者:
Gou, Haibin
;
Ma, Xifei
;
Su, Qian
;
Liu, Lei
;
Ying, Ting
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2021/03/29
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:14/0
  |  
提交时间:2022/02/18
Charge distribution
Graphitic Carbon Nitride
Molecular orbitals
Orbital calculations
Porous materials
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