Title: Integration of molecular modeling, machine learning and high performance computingSpeaker: Prof. Linfeng Zhang, Beijing Institute of Big Data ResearchDate: 2021-03-04 10:00Location: Room 202, Lujiaxi BuildingAbstract：In this talk, I will present several theories, methods, and engineering efforts that integrate physical models with machine learning and high-performance supercomputers, in...

Title: Merging Multiscale Theory and Data Sciences  to Tackle Operando Energy Conversion SystemsSpeaker: Prof. Karsten Reuter, Fritz-Haber-Institut der Max-Planck-GesellschaftDate: 2021-01-28 16:00Location: Room B311, Zengchengkui BuildingAbstract：Emerging operando spectroscopies and microscopies reveal a highly dynamic behavior of interfaces in energy conversion systems. Insufficient insight ...

Title: Discussion on personalized strategy in virtual screening based on target structureSpeaker: Prof. Jianjun Hou, ZHEJIANG UNIVERSITYDate: 2021-01-18 10:00Location: Room B311， Zengchengkui BuildingAbstract：By taking advantage of the high-performance computers, docking-based virtual screening (VS) has gained more and more attention, and has become one of the core technologies in drug design...

Title: Proteins & light: which modeling?Speaker: Prof. Benedetta Mennucc, University of PisaDate: 2021-01-14 16:00Location: Room B311, Zengchengkui Building.On-Line Link: https://m.koushare.com/lives/room/065895​Abstract：Organisms of all domains of life are capable of sensing, using and responding to light. The molecular mechanisms used are diverse, but most commonly the starting event is an ...

Title: Principal Interacting Orbital: A Chemically Intuitive Method for Deciphering Bonding InteractionsSpeaker: Prof. Zhenyang LIN,  New York UniversityDate: 2020-12-23 10:00Location: Room B311, Zengchengkui BuildingAbstract：Recently, we have developed a novel framework, Principal Interacting Orbital (PIO) analysis, to understand chemical interactions between two chemical fragments. The PIO m...

Title: Exploring the Chemistry of Spiroindolenines by Mechanisti-cally-Driven Reaction DevelopmentSpeaker: Assoc.Prof. Chao ZhengDate: 2020-12-08 15:00Location: Room 202, Lujiaxi Buildin

Title: Surface confinement and related reaction selectivity Speaker: Prof. Lifeng Chi, Suzhou UniversityDate: 2020-12-03 10:00Location: Room 202, Lujiaxi Buildin

​Title: Exploration of Efficient Non-noble Metal Hydride Transfer Catalysts: Structure, Reactivity and CatalysisSpeaker: Assoc.Prof. Qiang Liu, Tsinghua UniversityDate: 2020-12-01 14:30Location: Room 202, Lujiaxi BuildingAbstract：We are focusing on organometallics and catalysis. Current areas of investigation include synthesis of 3d-transition metal complexes, homogeneous non-noble metal cata...

Title: Molecular spectroscopy from first principlesSpeaker: Prof. Sergei Yurchenko, University College LondonDate: 2020-11-26 16:00Location: ​Room B311, Zengchengkui BuildingAbstract：Theoretical spectroscopic methods are increasingly competitive with measurements and allow in many cases a more reliable determination of various molecular data, because they can be determined more accurately or ...

Title: Multi-shell hollow structure materials: Synthesis and ApplicationSpeaker: Prof. Dan Wang, Institute of Process Engineering, Chinese Academy of SciencesDate: 2020-11-16 16:30-17:30Location: Room 601, Chemistry Buildin