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湖南大学 [3]
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期刊论文 [16]
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On the Investigation of Effective Factors on Electronic Structure Properties of Transition Metal Complexes: Robust Modeling Using GPR Approach
期刊论文
International Journal of Chemical Engineering, 2022, 卷号: 2022
作者:
Wang, Jianjun
;
Molla Jafari, Mohammad Mahdi
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2022/04/21
Chemical bonds
Computation theory
Density functional theory
Electronic structure
Inorganic compounds
Spin dynamics
Transition metal compounds
Transition metals
Density functional theory simulations
Electronic.structure
Gaussian process regression
High-throughput
Inorganics
Kernel function
Robust modeling
Spin state
Structure property
Transition-metal complex
Structure stability, electronic property and voltage profile of LiFe1−nNnP1−mM mO4 olivine cathode material
期刊论文
Rare Metals, 2021, 卷号: 40, 期号: 12, 页码: 3512-3519
作者:
Cui, Zhi-Hong
;
Lu, Xue-Feng
;
Luo, Jian-Hua
;
Guo, Xin
;
Xue, Hong-Tao
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2022/02/17
Cathodes
Computation theory
Density functional theory
Electronic properties
Energy gap
Silicate minerals
Silicon
Stability
Charge density difference
Computational studies
Electrode material
Lithium Intercalation
N-type semiconductors
P type semiconductor
Structural stabilities
Structure stability
Revealing the Reaction Mechanism of Sodium Selenide Confined within a Single-Walled Carbon Nanotube: Implications for Na–Se Batteries
期刊论文
ACS Applied Materials & Interfaces, 2019, 卷号: Vol.11 No.5, 页码: 4995-5002
作者:
Wang, L
;
Zhang, XM
;
Deng, L
;
Tang, JF
;
Deng, HQ
收藏
  |  
浏览/下载:27/0
  |  
提交时间:2019/12/13
Na−Se battery
nanoconfinement
reaction mechanism
conductivity
polaron
ab initio molecular dynamics
density functional theory computation
Revealing the Reaction Mechanism of Sodium Selenide Confined within a Single-Walled Carbon Nanotube: Implications for Na–Se Batteries
期刊论文
ACS Applied Materials & Interfaces, 2019, 卷号: Vol.11 No.5, 页码: 4995-5002
作者:
Liang Wang
;
Xingming Zhang
;
Lei Deng
;
Jianfeng Tang
;
Huiqiu Deng
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/12/13
ab
initio
molecular
dynamics
conductivity
density
functional
theory
computation
nanoconfinement
Na−Se
battery
polaron
reaction
mechanism
Revealing the Reaction Mechanism of Sodium Selenide Confined within a Single-Walled Carbon Nanotube: Implications for Na-Se Batteries
期刊论文
ACS APPLIED MATERIALS & INTERFACES, 2019, 卷号: Vol.11 No.5, 页码: 4995-5002
作者:
Wang, L
;
Zhang, XM
;
Deng, L
;
Tang, JF
;
Deng, HQ
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2019/12/17
Na-Se battery
nanoconfinement
reaction mechanism
conductivity
polaron
ab initio molecular dynamics
density functional theory computation
Revealing the Reaction Mechanism of Sodium Selenide Confined within a Single-Walled Carbon Nanotube: Implications for Na-Se Batteries
期刊论文
ACS Applied Materials and Interfaces, 2019, 卷号: 11, 期号: 5, 页码: 4995-5002
作者:
Wang, Liang
;
Zhang, Xingming
;
Deng, Lei
;
Tang, Jianfeng
;
Deng, Huiqiu*
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2019/12/23
Na-Se battery
ab initio molecular dynamics
conductivity
density functional theory computation
nanoconfinement
polaron
reaction mechanism
Theoretical Mechanistic Studies on Redox-Switchable Polymerization of Trimethylene Carbonate Catalyzed by an Indium Complex Bearing a Ferrocene-Based Ligand
期刊论文
ORGANOMETALLICS, 2018, 卷号: 37, 页码: 4599-4607
作者:
Xu, Xiaowei
;
Luo, Gen
;
Mehmood, Andleeb
;
Zhao, Yanan
;
Zhou, Guangli
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2019/12/02
Catalysis
Computation theory
Density functional theory
Indium compounds
Iron compounds
Ligands
Nitrogen compounds
Organometallics
Oxidation, Computational results
Energy decomposition
Higher-energy barriers
Migratory insertion
Polymerization reaction
Rate determining step
Theoretical mechanistic studies
Trimethylene carbonate, Ring opening polymerization
UV irradiation induced reversible graphene band gap behaviors (EI收录)
期刊论文
Journal of Materials Chemistry C, 2016, 卷号: 4, 页码: 8459-8465
作者:
Xu, Zhemi[1]
;
Ao, Zhimin[2]
;
Chu, Dewei[1]
;
Li, Sean[1]
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/04/24
Computation theory
Density functional theory
Electronic equipment
Energy gap
Graphene devices
Graphene transistors
Irradiation
Semiconductor junctions
Thermoelectric equipment
Adsorptive separation of methanol-acetone on isostructural series of metal-organic frameworks M-BTC (M = Ti, Fe, Cu, Co, Ru, Mo): A computational study of adsorption mechanisms and metal-substitution impacts (EI收录SCI收录)
期刊论文
ACS Applied Materials and Interfaces, 2015, 卷号: 7, 页码: 26930-26940
作者:
Wu, Ying[1]
;
Chen, Huiyong[2]
;
Xiao, Jing[1]
;
Liu, Defei[1]
;
Liu, Zewei[1]
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/04/25
Acetone
Adsorbates
Computation theory
Crystalline materials
Density functional theory
Design for testability
Intelligent systems
Metals
Methanol
Monte Carlo methods
Organic polymers
Organometallics
Ruthenium
Separation
Oxidation of Carbon Monoxide on Atomic Clusters
期刊论文
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2014, 卷号: 35, 期号: 4, 页码: 665-688
作者:
Liu Qingyu
;
He Shenggui
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2019/04/09
Co Oxidation
Catalysis
Atomic Cluster
Mass Spectrometry
Density Functional Theory Computation
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