학술논문

1 . Academic Journal

Synthesis mechanism of dimethylhexane-1,6-dicarbamate from 1,6-hexamethylenediamine, urea and methanol: A molecular scale study based on density functional theory

저자: by Yu, Tao ; Si, Yitao ; Zhou, Jiancheng ; Liu, Maochang
소스: In Journal of Molecular Graphics and Modelling January 2023 118

2 . Academic Journal

Electron transfer via homogeneous phosphorus bridges enabling boosted photocatalytic generation of H2 and H2O2 from pure water with stoichiometric ratio

저자: by Xue, Fei ; Si, Yitao ; Cheng, Cheng ; Fu, Wenlong ; Chen, Xiangyan ; Shen, Shaohua ; Wang, Lianzhou ; Liu, Maochang
소스: In Nano Energy 1 December 2022 103 Part A

3 . Academic Journal

Regulate chemical environment to control the formation of defects on Ta3N5 (1 1 0) surface: From theoretical perspectives

저자: by Chen, Guijun ; Si, Yitao ; Li, Mingtao ; Zhou, Zhaohui ; Yu, Tao ; Liu, Yingzhe ; Liu, Maochang
소스: In Chemical Physics Letters November 2021 782

4 . Academic Journal

Phosphatized GaZnInON nanocrystals with core-shell structures for efficient and stable pure water splitting via four-electron photocatalysis

저자: by Fu, Wenlong ; Guan, Xiangjiu ; Si, Yitao ; Liu, Maochang
소스: In Chemical Engineering Journal 15 April 2021 410

5 . Academic Journal

Toward efficient photocatalytic pure water splitting for simultaneous H2 and H2O2 production

저자: by Xue, Fei ; Si, Yitao ; Wang, Miao ; Liu, Maochang ; Guo, Liejin
소스: In Nano Energy August 2019 62:823-831

6 . Academic Journal

General expressions of molecular multicenter integrals for Slater‐type orbitals.

저자: by Yu, Tao; Si, Yitao; Zhou, Jiancheng
소스: International Journal of Quantum Chemistry. Apr2023, p1. 12p. 6 Illustrations, 2 Charts.

7 . Academic Journal

Catalytic isomerization of glucose to fructose over organic ligands: a DFT study.

저자: by Yu, Tao; Feng, Dexin; Zhou, Jiancheng; Si, Yitao; Liu, Maochang
소스: Journal of Molecular Modeling. Jan2023, Vol. 29 Issue 1, p1-12. 12p.

8 . Academic Journal

Computational mining of endohedral C70 electrides: tri-metal alkali and alkaline-earth encapsulation.

저자: by Sa, Baisheng; Yang, Zhanlin; Zhang, Ying; Si, Yitao; Li, Hengyi; Zhu, Changfeng; Wen, Cuilian; Wu, Bo; Yu, Tao
소스: Dalton Transactions: An International Journal of Inorganic Chemistry. 11/28/2022, Vol. 51 Issue 44, p16836-16844. 9p.

9 . Academic Journal

A New Enthalpy of Formation Test Set Designed for Organic Fluorine Containing Compounds.

저자: by Si, Yitao; Liu, Yingzhe; Lai, Weipeng; Ma, Yiding; Shi, Jinwen; Wang, Bozhou; Liu, Maochang; Yu, Tao
소스: Advanced Theory & Simulations. Aug2022, Vol. 5 Issue 8, p1-15. 15p.

10 . Academic Journal

Improved description of hematite surfaces by the SCAN functional.

저자: by Si, Yitao; Li, Mingtao; Zhou, Zhaohui; Liu, Maochang; Prezhdo, Oleg
소스: Journal of Chemical Physics. 1/14/2020, Vol. 152 Issue 2, p1-8. 8p. 3 Diagrams, 3 Charts, 5 Graphs.

공지

DAU Library