## 2024

**HYIL-68: On **June 15th, **Prof. Wen-Hua Zhang** (University of Science and Technology of China) gave an invited seminar titled “Theoretical studies of single atom structural evolution in catalytic mechanisms”.

**HYIL-67: On **May 14th, **Prof. Marten Ahlquist** (Royal Institute of Technology, Sweden) gave an invited seminar titled “Simulating reactions at electrode/electrolyte interfaces”.

**HYIL-66: On **May 10th, **Prof. Shuang-Lin Qu** (Hunan University) gave an invited seminar titled “Applications of Computational Chemistry in Homogeneous Catalysis & Solid Waste Utilization from a Chemical Perspective”.

**HYIL-65: **May 10th **Prof. Xing Chen** (Tianjin University) gave an invited seminar titled “Theoretical study on the near-field response of surface plasmon coupled molecules”.

**HYIL-64: **Apr. 19th **Prof. Dai-Qian Xie** (Nanjing University) gave an invited seminar titled “Quantum dynamics of collision energy transfer between gas-phase small molecules and cold molecular chemistry”.

**HYIL-63: **Apr. 19th **Prof. Wei-Hai Fang** (Beijing Normal University) gave an invited seminar titled “Progresses in quantum computational chemistry”.

**HYIL-62: **Jan. 3nd **Dr. Shao-Qi Zhan** (Uppsala University, Sweden) gave an invited seminar titled “Modeling of molecular catalysts, surface reactions, and supermolecular dynamics”.

## 2023

**HYIL-61: **Oct. 29th **Prof. Xiao He** (East China Normal University ) gave an invited seminar titled “Recent advances in quantum fragmentation approach to large molecules and condensed-phase systems”.

**HYIL-60: **Oct. 24th **Prof. Evert Jan Meijer** (University of Amsterdam, Netherlands) gave an invited seminar titled “Role of solvent and ions in chemical conversions”.

**HYIL-59: **Oct. 19th **Prof. Fahmi Himo** (Stockholm University, Sweden) gave an invited seminar titled “The quantum chemical cluster approach in biocatalysis”.

**HYIL-58: **Oct. 14th **Prof. Hanyu Gao** (Hong Kong University of Science and Technology) gave an invited seminar titled “Machine learning for chemical synthesis planning and development”.

**HYIL-57: **Oct. 13th **Prof. Pedro Fernandes** (University of Porto, Portugal) gave an invited seminar titled “Structure requsites for enzyme catalysis: beyond the active site pre-organization model”.

**HYIL-56: **Oct. 13th **Prof. Feliu Maseras** (Institute of Chemical Research of Catalonia, Spain) gave an invited seminar titled “A DFT approach to multimetallic cooperative catalysis”.

**HYIL-55: **Oct. 13th **Prof. Haichao Xu** (Xiamen University) gave an invited seminar titled “Organic electrosynthesis”.

**HYIL-54: **Aug. 3rd **Prof. Binju Wang** (Xiamen University) gave an invited seminar titled “Multiscale simulations on catalysis of metalloenzymes: oxygen activation and spin-regulated electron transfer”.

**HYIL-53: **Aug. 3rd **Prof. Rui Cao** (Shaanxi Normal University) gave an invited seminar titled “Metal porphyrin catalyzed water oxidation reactions”.

**HYIL-52: **Aug. 2nd **Prof. Jun Gao** (Huazhong Agricultural University) gave an invited seminar titled “Multiscale modeling of energy transfer and quinone/quinol exchange in photosynthetic systems”.

**HYIL-51: **Aug. 2nd **Prof. Chaoyuan Zhu** (National Yang Ming Chiao-Tung University) gave an invited seminar titled “Global switching algorithm for trajectory surface hopping molecular dynamics simulation within time dependent density functional theory”.

**HYIL-50: **May. 19th **Prof. Rajeev Prabhakar** (University of Miami) gave an invited seminar titled “Roles of Distinct Chemical Factors in Hydrolysis Catalyzed by Metalloenzymes and their Synthetic Analogues”.

**HYIL-49: **May. 12th **Prof. Yan Zhang** (Tianjin University) gave an invited seminar titled “Z base DNA synthetase and new enzymes for purine degradation”.

**HYIL-48: **Apr. 24th **Prof. Shu-Xian Hu** (University of Science and Technology Beijing) gave an invited seminar titled “Theoretical Study on Chemical Bonding of Plutonium”.

**HYIL-47: **Apr. 24th **Prof. Qi Zhang** (Fudan University) gave an invited seminar titled “Function and catalytic mechanism of SAM radical enzymes”.

**HYIL-46: **Mar. 25th **Prof. Xiao-Jun Wu** (University of Science and Technology of China) gave an invited seminar titled “Simulations and Designs of Materials”in the undergraduate course “Discussions of Chemistry Frontiers”.

**HYIL-45: **Feb. 22nd **Prof. Xiao-Tian Qi** (Wuhan University) gave an invited seminar titled “Theoretical studies on mechanisms of organic reactions”.

**HYIL-44: **Feb. 22nd** Prof. Zhi-Han Zhang** (Central China Normal University) gave an invited seminar titled “Mechanistic investigation of open-shell systems: from radical reactions to sustainable metal catalysis”.

**HYIL-43: **Jan. 12th **Prof. Bin-Ju Wang** (Xiamen University) gave an invited seminar titled “Theoretical studies on catalytic mechanisms of metalloenzymes”.

## 2022

**HYIL-42: **Dec. 29th **Prof. Zhuo-Feng Ke** (Sun Yat-sen University) gave an invited seminar titled “Precise design in sustainable catalysis: inspiration from theoretical calculations and electronic structures”.

**HYIL-41: **Dec. 17th **Prof. Ying Zhang** (Fudan University) gave an invited seminar titled “Methods and applications of density functional theory”in the undergraduate course “Discussions of Chemistry Frontiers”.

**HYIL-40: **Nov. 26th **Prof. Gang-Long Cui** (Beijing Normal University) gave an invited lecture titled “Theory and computational modeling of photochemistry” in the undergraduate course “Discussions of Chemistry Frontiers”.

**HYIL-39: **Sep. 20th **Prof. Hai Lin** (University of Colorado Denver, USA) gave an invited seminar titled “Adaptive Multiscale Simulations for Diffusive Systems”.

**HYIL-38: **Jul. 6th **Ass. Prof. Lizhe Zhu** (Chinese University of Hong Kong (Shenzhen)) gave an invited seminar titled “Path method in biomolecular simulations”.

**HYIL-37: **Jun. 28th **Prof. Jun Cheng** (Xiamen University) gave an invited seminar titled “Theoretical and Computational Electrochemistry”.

**HYIL-36: **Jun. 28th **Prof. Chao Zhang** (Uppsala University, Sweden) gave an invited seminar titled “Finite-field DFTMD Modelling of the Protonic Double Layer and Beyond”.

**HYIL-35: **Jan. 5th **Dr. You Lu** (Senior Computational Scientist, STFC Daresbury Laboratory, UK) gave an invited seminar titled “Showcasing Py-ChemShell v21—Introducing the Brand New Biomolecular Simulation Workflow”.

## 2021

**HYIL-34: **Dec. 19th** Prof. Dong Gu** (Wuhan University) gave an invited seminar titled “New mesoporous materials: synthesis, catalysis, and energy applications”.

**HYIL-33: **Oct. 25th** Prof. Fahmi Himo** (Stockholm University, Sweden) gave an invited seminar titled “Mechanisms of Metal-Dependent Decarboxylases from Quantum Chemical Calculations”.

**HYIL-32: **Oct. 10th** Prof. Rui Cao** (Shanxi Normal University) gave an invited seminar titled “Mechanism of molecular electrocatalytic water oxidation”.

**HYIL-31: **Jul. 8th **Prof. Wen-Guang Wang** (Beijing Normal University) gave an invited seminar titled “Biomimetic metal-ligand cooperative catalysis: reaction and mechanism”.

**HYIL-30: **Jul. 8th **Prof. Ming-Tian Zhang** (Tsinghua University) gave an invited seminar titled “Water oxidation: catalysis and mechanism”.

**HYIL-29: **May 20th **Prof. Genping Huang** (Tianjin University) gave an invited seminar titled “Computational Homogeneous Catalysis: Mechanism, Reactivity and Selectivity“.

## 2020

**HYIL-28: **Oct. 13th **Prof. Xuebo Chen** (Beijing Normal University) gave an invited seminar titled “Electron and Energy Transfer Theory in Visible-Light Photocatalysis“.

## 2019

**HYIL-27: **Dec. 24th **Prof. Aitao Li** (Hubei University) gave an invited seminar titled “P450 monooxygenase“.

**HYIL-26: **Dec. 9th **Prof. Jun Zhu** (Xiamen University) gave an invited seminar titled “Past and Future of Aromaticity”.

**HYIL-25: **Dec. 7th **Prof. Yajun Liu** (Beijing Normal University) gave an invited seminar titled “Bioluminence”.

**HYIL-24: **Dec. 7th **Prof. Haiyan Liu** (University of Science and Technology of China) gave an invited seminar titled “Protein design”.

**HYIL-23: **Oct. 28th **Prof. Vicente Moliner **(Universitat Jaume I, Spain) gave an invited seminar titled “QM/MM Computational Studies of Enzymatic Catalysis: Towards the Design of New Biocatalysts”.

**HYIL-22: **Oct. 15th **Prof. Mei Wang** (Dalian University of Science and Technology) gave an invited seminar titled “Copper-catalyzed water oxidation and reduction”.

**HYIL-21: **Jul. 8th **Prof. Raja Angamuthu** (Indian Institute of Technology Kanpur) gave an invited seminar titled “Sustainable Activation of SO2 Using Organic Hydride Donors through SO2 Coupled Electron Transfer”.

**HYIL-20: **Jun. 25th **Prof. Yan Zhao** (Wuhan University) gave an invited seminar titled “Developments and applications of quantum chemical methods”.

**HYIL-19: **Jun. 25th **Prof. Ming Lei** (Beijing University of Chemical Engineering) gave an invited seminar titled “Transition metal-catalyzed asymmetric hydrogenations”.

**HYIL-18: **Jun. 19th **Prof. Yonggui Zhou** (Dalian Institute of Chemical Physics) gave an invited seminar titled “biomimetic chiral reduction based on coenzyme NADPH”.

**HYIL-17: **May 10th **Prof. Jun Jiang** (University of Science and Technology of China) gave an invited seminar titled “Diopole moment in functional materials”.

## 2018

**HYIL-16: **Dec. 5th **Prof. Kenneth M. Merz Jr.** (Michigan State University, USA) gave an invited seminar titled “Role of Dynamics in Enzymatic Electrophilic Aromatic Substitution”.

**HYIL-15: **Jul. 10th **Prof. Edina Rosta** (King’s College London, UK) gave an invited seminar titled “Dynamics and Reaction Mechanism of Phosphate Catalytic Enzymes”.

**HYIL-14: **Jun. 20th **Prof. Zhixiang Yu** (Peking University) gave an invited seminar titled “Proton Transfer Mechanisms and Developing Ring Formation Reactions”.

**HYIL-13: **Mar. 15th **Prof. Mu-Hyun Baik** (Korea Advanced Institute of Science and Technology, KAIST, Korea）gave an invited seminar titled “Computer Assisted Design of New Catalytic Reactions: Catalytic Borylation of Methane and Other Reactions”.

## 2017

**HYIL-12: **Dec. 21st **Prof. Pinghua Liu** (Boston University, USA）gave an invited seminar titled “Synthetic biology: from small molecular discovery, production to the creating of conditional knockout animal models”.

**HYIL-11: **Nov. 23rd **Prof. Walter Thiel** (Max-Planck-Institut für Kohlenforschung, Germany）gave an invited seminar titled “Quantum Chemistry: Status and Perspectives”.

**HYIL-10: **Nov. 21st **Prof.Evert-Jan Meijer** (University of Amsterdam, Netherlands）gave an invited seminar titled “Modeling Catalytic Reactions in an Aqueous Environment”.

**HYIL-9: **Oct. 31st **Prof. Odile Eisenstein** (University of Montpellier, France) gave an invited seminar titled “Have 13C NMR chemical shifts predictive power in catalysis?”.

**HYIL-8: **Oct. 16th **Prof. Weihai Fang** (Beijing Normal University) gave an invited seminar about “Quantum trajectory mean-field theory”.

**HYIL-7: **Sep. 28th **Prof. Carmay Lim **(Institute of Biomedical Sciences, Academia Sinica) gave an invited seminar titled “Principles Governing Biological Processes: Applications to drug design and drug target identification”.

**HYIL-6: **May 26th **Prof. Zhixiang Wang** (University of Chinese Academy of Sciences) gave an invited seminar titled “The Power of Computational Quantum Chemistry (CQC): Understanding and Prediction”.

## 2016

**HYIL-5: **Oct. 9th** Prof. Per Siegbahn** (Stockholm University, Sweden) gave an invited seminar titled “Methods and models for investigating mechanisms of redox-active enzymes”.

**HYIL-4: **Jul. 12th **Dr. Xiang Sheng** (Stockholm University, Sweden) gave an invited seminar titled “Theoretical Study of Enzyme Promiscuity”. **Dr. Likai Du** (Huazhong Agricultural University) gave an invited seminar about dynamics of excited states.

**HYIL-3: **Apr. 29th **Prof. Qinggang Wang** (Qingdao Institute of Bioenergy and Bioprocess Technology) gave an invited seminar about catalytic asymmetric Mannich reactions.

## 2015

**HYIL-2: **Oct. 23rd **Dr. Xingrui Cao** (Xiamen University) gave an invited seminar about nanocatalysis.

**HYIL-1:** Sep. 30th **Prof. Jeremy Harvey **(KU Leuven, Belgium) gave an invited seminar titled “Exploring Organic and Organometallic Chemistry with Computational Methods: Structure and Reactivity”.