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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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