AI4EC

研究
AI4EC 研究动态

Optical Absorption Spectroscopy Probes Water Wire and Its Ordering in a Hydrogen-Bond Network
Fujie Tang, Diana Y. Qiu, and Xifan Wu
2025/3/5
Physical Review X, 15, 011048 (2025)
Revealing the molecular structures of α-Al₂O₃(0001)–water interface by machine learning based computational vibrational spectroscopy
Du, Xianglong; Shao, Weizhi; Bao, Chenglong; Zhang, Linfeng; Cheng, Jun*; Tang, Fujie*
2024/9/24
The Journal of Chemical Physics, 2024, 161(12).
Step-induced double-row pattern of interfacial water on rutile TiO₂(110) at electrochemical conditions
Sun, Yan; Wu, Cheng-Rong; Wang, Feng; Bi, Rui-Hao; Zhuang, Yong-Bin; Liu, Shuai; Chen, Ming-Shu; Zhang, Kelvin H. -L.*; Yan, Jia-Wei*; Mao, Bing-Wei; Tian, Zhong-Qun; Cheng, Jun*
2024/5/21
Chemical Science, 2024, 15(31): 12264-12269.
Accelerating Computation of Acidity Constants and Redox Potentials for Aqueous Organic Redox Flow Batteries by Machine Learning Potential-Based Molecular Dynamics
Wang, Feng; Ma, Zebing; Cheng, Jun*
2024/4/24
Journal of the American Chemical Society, 2024, 146(21): 14566-14575.
Machine Learning Molecular Dynamics Shows Anomalous Entropic Effect on Catalysis through Surface Pre-melting of Nanoclusters
Gong, Fu-Qiang; Liu, Yun-Pei; Wang, Ye; E, Weinan; Tian, Zhong-Qun; Cheng, Jun*
2024/4/19
Angewandte Chemie International Edition, 2024, 63(27): e202405379.
Heterodyne-Detected Sum-Frequency Generation Vibrational Spectroscopy Reveals Aqueous Molecular Structure at the Suspended Graphene/Water Interface
Wang, Yongkang; Tang, Fujie; Yu, Xiaoqing; Ohto, Tatsuhiko; Nagata, Yuki*; Bonn, Mischa*
2024/3/13
Angewandte Chemie International Edition, 2024, 63(20): e202319503.
Exploring new generation of characterization approaches for energy electrochemistry—from operando to artificial intelligence
Qiao, Yu; Hu, Ren; Gu, Yu; Tang, Fu-Jie; Luo, Si-Heng; Zhang, Hai-Tang; Tian, Jing-Hua; Cheng, Jun; Tian, Zhong-Qun*
2024/1/8
Sci. Sin. Chim, 2024, 54: 338-352.
A workflow package to automatically generate machine learning potentials and phase diagrams for semiconductor alloys
Guo, Yu-Xin; Zhuang, Yong-Bin; Shi, Jueli; Cheng, Jun*
2023/9/1
The Journal of Chemical Physics, 2023, 159(9).
Characterizing surface-confined interfacial water at graphene surface by in situ Raman spectroscopy
Wang, Yao-Hui; Jin, Xin; Xue, Minmin; Cao, Mao-Feng; Xu, Fan; Lin, Gao-Xiang; Le, Jia-Bo; Yang, Wei-Min; Yang, Zhi-Lin; Cao, Yang; Zhou, Yinghui; Cai, Weiwei; Zhang, Zhuhua; Cheng, Jun*; Guo, Wanlin; Li, Jian-Feng*
2023/7/19
Joule, 2023, 7(7): 1652-1662.
Deciphering the Anomalous Acidic Tendency of Terminal Water at Rutile(110)–Water Interfaces
Zhuang, Yong-Bin; Cheng, Jun*
2023/5/23
The Journal of Physical Chemistry C, 2023, 127(22): 10532-10540.
Band Alignment of 2D Material–Water Interfaces
Wen, Xiaojian; Fan, Xue-Ting; Jin, Xiangfeng; Cheng, Jun*
2023/2/17
The Journal of Physical Chemistry C, 2023, 127(8): 4132-4143.
Switching of Redox Levels Leads to High Reductive Stability in Water-in-Salt Electrolytes
Wang, Feng; Sun, Yan; Cheng, Jun*
2023/2/9
Journal of the American Chemical Society, 2023, 145(7): 4056-4064.

热门标签

Molecules

Redox reactions

Ab-initio molecular dynamics

Machine learning

Spectroscopy

Interfacial water

Molecular dynamics

Deprotonation

Free energy

Heterogeneous catalysis

Surface chemistry

Graphene

Electrochemistry

Operando measurement

Interfaces

Acidity

Electrical conductivity