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Study of the hydrogen evolution properties of cluster ConMoS (n=1-5) using density functional theory
Author: Wang, Zhi-Yao; Fang, Zhi-Gang; Wang, Jie; Mao, Zhi-Long; Hou, Qian-Qian; Wu, Ting-Hui; Zheng, Xin-Xi; Song, Jia
Journal: THEORETICAL CHEMISTRY ACCOUNTS. 2023; Vol. 142, Issue 1, pp. -. DOI: 10.1007/s00214-022-02943-0
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First-principles calculations of SnCo as potential anode materials for high-performance lithium-ion batteries and beyond
Author: Huang, Zhuonan; Zhang, Meiguang
Journal: THEORETICAL CHEMISTRY ACCOUNTS. 2023; Vol. 142, Issue 4, pp. -. DOI: 10.1007/s00214-023-02976-z
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Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study
Author: Dong, Hao; Jin, Bing; Fan, Liming; Zhao, Jinfeng; Li, Xiaoxiao
Journal: THEORETICAL CHEMISTRY ACCOUNTS. 2023; Vol. 142, Issue 4, pp. -. DOI: 10.1007/s00214-023-02979-w
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Exploring the structural and electronic properties of double-Fe atom-doped Si<Subscript>20</Subscript> cluster by quantum chemical calculations
Author: Sheng-Jie Lu
Journal: THEORETICAL CHEMISTRY ACCOUNTS, 2019, Vol.138, , DOI:10.1007/s00214-019-2438-x
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Theoretical investigations on mechanisms and kinetics of OH + (CH<Subscript>3</Subscript>)<Subscript>2</Subscript>NNH<Subscript>2</Subscript> reaction in the atmosphere
Author: Yizhen Tang, Chenggang Lu, Zile Han, Fan Zhai, Zhihao Fu
Journal: THEORETICAL CHEMISTRY ACCOUNTS, 2019, Vol.138, , DOI:10.1007/s00214-019-2433-2
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Toward a microscopic understanding of the catalytic oxidation of methane on metal surfaces using density functional theory: a review
Author: Ruirui Wang, Junjie Chen, Weilong Zhao, Xinmin Zhang, Jingyu Ran
Journal: THEORETICAL CHEMISTRY ACCOUNTS, 2019, Vol.138, , DOI:10.1007/s00214-019-2427-0
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Theoretical study of hydrogen abstraction by small radicals from cyclohexane-carbonyl-hydroperoxide
Author: Yang Tu, Jing-Bo Wang, Xiang-Yuan Li
Journal: THEORETICAL CHEMISTRY ACCOUNTS, 2019, Vol.138, , DOI:10.1007/s00214-019-2426-1
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Theoretical investigations into effects of adulteration crystal defect on properties of HMX by molecular dynamics method
Author: Gui-Yun Hang, Wen-Li Yu, Tao Wang, Jin-Tao Wang
Journal: THEORETICAL CHEMISTRY ACCOUNTS, 2019, Vol.138, , DOI:10.1007/s00214-019-2421-6
