Demo of USTC AI-Chemist 2022

AIChem-En.mp4

Demo of USTC AI-Chemist 2021-Dec

AIChem-ROBOT2021.mp4

Demo of ChemGPT (2023-Mar)

ChemGPT-Leo.mp4.mp4

研究方向 Research Profile

本课题组的研究聚焦于复杂体系内电子运动行为的理论模拟。通过研究解决多个物理与化学应用领域（光催化、生物化学、光化学、分子电子学与光子学）中的实际科学问题，结合量子化学与人工智能技术，发展和应用多尺度的基础理论方法，揭示功能分子、复合材料、生物系统等复杂体系的构效关系、微观机制和协同原理。

Dr. Jiang’s research interests focus on the development and employment of multi-scale modeling methods and Machine learning techniques, for simulating Charge kinetics in complex system. He targets on a wide range of physics or chemistry applications such as Photocatalysis, Biochemistry, Photochemistry, Molecular electronics and photonics.

基本原理  Basic Principle

现代物理与化学应用依赖于对电子动力学过程（空间、时间、能量信息）的观测和调控

Modern physics or chemistry applications rely on the detection and manipulation of charge kinetics:  the space, time, energy information of excited electrons.

复杂体系电子运动的多尺度理论模拟揭示关键物理化学过程

First-principles based multi-scale modeling of charge kinetics reveals key physics and chemistry processes in complex system

结合人工智能从大量谱学数据中揭示结构、性质与谱学的内在联系

计算化学+人工智能 Data-driven AI-based Theoretical Chemistry

复杂相互作用模拟揭示分子体系结构演化、功能机理、激子态动力学信息 Simulations of complicated interactions reveal structural evolutions, functions, exciton dynamics

H.S. Yu, et. al., J. Jiang*, J. Phys. Chem. A 2020, 124, 3844 S. Sheng, et. al., S. Mukamel*, J. Jiang*, Proc. Natl. Acad. Sci. U.S.A. 2019, 116, 11612 W. Hu, et. al., J. Jiang*, J. Phys. Chem. Lett.  2019, 10, 6026

光电作用 Photo-electron Coupling

发展基于量子力学的密度矩阵演化模型分析复杂分子体系非线性光谱中多个维度（空间、时间、能量等）电荷运动的信息 Develop a simulation protocol using QM-based energy and vibronic levels in conjunction with rate equations to describe charge kinetics

S. Sheng, et. al., J. Jiang*, J. Am. Chem. Soc. 2020, 142, 19071 S. Sheng, et. al., S. Mukamel*, J. Jiang*, Proc. Natl. Acad. Sci. U.S.A. 2019, 116, 11612 G.Z. Zhang, et. al., J. Jiang*, J. Phys. Chem. Lett. 2017, 8, 1031

能量转换  Energy Conversion

X.J. Wang, et. al., J. Jiang*, J. Am. Chem. Soc. 2020, 142, 7737 W. Hu, et. al., J. Jiang*, J. Phys. Chem. Lett.  2019, 10, 6026 C. Jia, et. al., J. Jiang*, Appl. Mater. Interfaces 2019, 11, 9629

微观机制和多过程协同效应 Synergize micro-processes & multi-mechanisms

协同光电作用、电荷转移、能量转换多个微观过程，发展材料设计 Synergize photo-electron interaction, charge migration, energy conversion toward high-performance material design

D.B. Liu, et. al. , J. Jiang*, L. Song*, Nat. Energy. 2019, 4, 512 S.B. Tang, et. al., J. Jiang*, J. Am. Chem. Soc. 2020, 142, 19308

材料设计诱导电荷极化调控化学性质 Material design to induce charge polarizations for enhanced chemical properties

L. Yang, et. al. J. Jiang*, Nat. Commun.  2017, 8 , 16049 Y. Chen, et. al. J. Jiang*, C.W. Zou*, Nat. Commun. 2018, 9 , 818 L.Y. Xie, et. al. J. Jiang*, J. Am. Chem. Soc. 2020, 142, 4136

方法、资源、项目 Methods, Resource, Projects