Weitao Yang

Simulating chemical and redox processes in solution and in enzymes with multiscale QM/MM minimum free energy path method · December 17, 2013 Lecture 2013 Hong Kong Workshop in Computer Modeling of Complex Processes, The University of Hong Kong, Hong Kong

Fractional Perspectives of Density Functional Theory and Exchange-correlation Energies from Pairing Matrix Linear Response · December 15, 2013 Lecture International Conference on Interdisciplinary Nanoscience for Energy, Life and Environment, Hong Kong Baptist University, Hong Kong

Simulating chemical and redox processes in solution and in enzymes with multiscale QM/MM minimum free energy path method · December 9, 2013 Lecture 2013 International Workshop on Frontiers of Theoretical and Computational Physics and Chemistry, Ampur Mueng, Cholburi, Thailand

Simulating chemical and redox processes in solution and in enzymes with multiscale QM/MM minimum free energy path method · October 21, 2013 Lecture CMSI International Symposium 2013: Extending the power of computational materials sciences with K computerComputational Materials Science Initiative, University of Tokyo, Japan

Exchange Correlation Energies from Pairing Matrix Fluctuation and particle-particle Random Phase Approximation · September 15, 2013 Lecture International Turkish Congress on Molecular Spectroscopy (TURCMOS 2013), the Harbiye Cultural Center & Museum, Istanbul, TURKEY

Exchange Correlation Energies from Pairing Matrix Fluctuation and particle-particle Random Phase Approximation · August 25, 2013 Lecture The 8th Symposium of the International Society for Theoretical Chemical Physics, Budapest, Hungary

Exchange Correlation Energies from Pairing Matrix Fluctuation and particle-particle Random Phase Approximation · July 2, 2013 Lecture CECAM Workshop, Density Functional Theory: learning from the past, looking to the future, Magnus-Haus, Berlin, Germany

Average Non-Coalent Interaction and Exchange Correlation Energies from Linear Response Property · June 26, 2013 Lecture Workshop on Topological Approaches to Intermolecular Interactions, CECAM, Paris, France

Exchange-Correlation Energies from Linear Response Properties · June 24, 2013 Lecture The 6th Worldwide Chinese Theoretical and Computational Chemistry Conference (WCTCC6), TamKang University

The Wonders of Electron Density: from Fractional Charges, Fractional Spins to Non-covalent Interactions of biomolecular complexes · March 22, 2013 Lecture Department of Chemistry, Pennsylvania State University

Interference, thermoelectric and graphene-molecular junctions and the challenge and development in DFT for transport calculations · December 12, 2011 Lecture CECAM-Workshop, “Simulation and Modeling on Emerging Electronics”, University of Hong Kong, China

The Wonder of Electron Density: from Half an Electron, Half a Spin toNon-covalent Interactions of Macromolecules and Reaction Mechanisms of Enzymes · December 9, 2011 Lecture Chemistry Department, Hong Kong University

Free energy and mechanism of chemical reaction and redox process in solution and in enzymes with the ab initio QM/MM minimum free energy path approach · November 22, 2011 Lecture Chemistry Department, Princeton University

A Journey from Half an Electron, Half a Spin toNon-covalent Interactions of Macromolecules and Reaction Mechanisms of Enzymes · November 3, 2011 Lecture Chemistry Department, Duke University

The Wonder of Electron Density: from fractional charges, fractional spins to non-covalent interactions · October 18, 2011 Lecture Physics Department, Duke University

Seminar,“Free energy and mechanism of chemical reaction and redox process in solution and in enzymes with the ab initio QM/MM minimum free energy path approach · October 6, 2011 Lecture The National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD

Seminar,“Free energy and mechanism of chemical reaction and redox process in solution and in enzymes with the ab initio QM/MM minimum free energy path approach · September 29, 2011 Lecture Department of Chemistry, University of Michigan, Ann Arbor, Michigan

Extension of approximate density funcitonals and many-electron theories to fractional charges and fractional spins · September 19, 2011 Lecture CECAM-Workshop “Perspectives and challenges of many-particle methods: efficient strategies and tools for describing complex systems”, Bremen, Germany

Progress in Exchange-Correlation Energy Functionals · August 28, 2011 Lecture Americal Chemical Society National Meeting, Symposium on Reduced Density Matrices in Quantum Chemistry, Denver, Colorado

Interference, Thermoelectric, and Graphene-Molecular Junctions and the Challenge and Development in DFT for Transport · August 1, 2011 Lecture Telluride Quantum Transport in Nanoscale Molecular Systems, Telluride, Colorado

Revealing Non-Covalent Interactions · July 23, 2011 Lecture LONI Institute and LA-SiGMA Workshop on Density Functional Theory, Louisiana State University, Baton Rouge

Free energies and mechanisms of chemical reactions in solution and in enzymes with DFT QM/MM method · July 23, 2011 Lecture LONI Institute and LA-SiGMA Workshop on Density Functional Theory, Louisiana State University, Baton Rouge

Progress with fractional charges and fractional spins in Density Functional Theory · June 20, 2011 Lecture CECAM workshop "How to speed up progress and reduce empiricism in density functional theory", Dublin

Introduction to Density Functional Theory · June 6, 2011 Lecture PASI school on Electronic Properties of Complex Systems, Cartagena, Colombia

The perspectives of fractional charges and fractional spins · June 6, 2011 Lecture PASI school on Electronic Properties of Complex Systems, Cartagena, Colombia

Fractionals for excited states and Noncovalent interaction · June 6, 2011 Lecture PASI school on Electronic Properties of Complex Systems, Cartagena, Colombia,

Insight and Progress in Density Functional Theory · May 27, 2011 Lecture The 11th National Conference of Quantum Chemistry, Hefei, China

Gradient-based Optimization for Molecular Design · May 16, 2011 Lecture Navigating Chemical Compound Space for Materials and Bio Design Workshop IV: Physical Frameworks for Sampling Chemical Compound Space, the Institute for Pure and Applied Mathematics (IPAM), University of California, Los Angeles

Progress in Density Functional Theory and Modeling of Electron Transport in Nano Systems · April 25, 2011 Lecture ONR Computational Mechanics and Signatures Review, Washington DC

Keynote Address, “Free energy and mechanism of chemical reaction andredox process in solution and in enzymes with the ab initio QM/MM minimum free energy path approach" · April 18, 2011 Lecture ISCS2011: Quantum Simulations for Material and Biological Systems, Shanghai, China

Free energy and mechanism of chemical reaction andredox process in enzymes with the ab initio QM/MMminimum free energy path approach · April 15, 2011 Lecture Symposium on “Frontiers of Protein Sciences: from Structure to Function", Tsinghua University, Beijing, China

Insights and Progress in Density Functional Theory for Simulations · March 30, 2011 Lecture Conference on Materials for Energy Applications -- Experiment, Modeling and Simulations, University of Southern California and U.S. Department of Energy, Rancho Palos Verdes, CA

Simulating chemical reactions and redox processes in solution and in enzymes with multiscale QM/MM approach · March 27, 2011 Lecture Symposium on “Ahmed Zewail Prize in Molecular Sciences”, National ACS Meeting, in Anaheim, CA

Insights and Progress in Density Functional Theory-The Perspectives of Fractional Charge and Fractional Spin · January 8, 2009 Lecture Mathematics Department Colloquium, University of North Carolina, Charlotte

Overview: Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio QM/MM · January 8, 2009 Lecture Workshop on Chemical Dynamics: Challenges and Approaches, Institute of Mathematics and Its Application, University of Minnesota, MN

Insight and Progress in Density Functional Theory: Perspectives of Fractional Charges and Fractional Spins · January 8, 2009 Lecture March Meeting of the American Physical Society, Pittsburgh, PA

Insights and Progress in Density Functional Theory · January 8, 2009 Lecture Spring Meeting of the German Physical Society, Dresden, Germany

Fractional charges and Fractional Spins · January 8, 2009 Lecture CORRELATED ELECTRONS IN MATTER, Sponsored Oak Ridge National Laboratory and Lawrence Livermore National Laboratory, Park Vista Hotel, Gatlinburg, Tennessee

Developments in Density Functional Theory and ab initio QM/MM Methods for Catalysis · January 8, 2009 Lecture Department of Energy Basis Energy Catalysis Science Program Meeting, theWestin Hotel, Annapolis, MD

Insight and Progress in Density Functional Theory · January 8, 2009 Lecture ES09: 21th Annual Workshop on Recent Developments in Electronic Structure Methods, University of California, Davis

Insight and Progress in Density Functional Theory · January 8, 2009 Lecture The Seventh Canadian Computational Chemistry Conference (CCCC7), Dalhousie University, Halifax, Nova Scotia, Canada

Free energies and mechanisms of chemical reactions in enzymes and in solution with QM/MM minimum free energy path · January 8, 2009 Lecture Molecular Modelling (MM2009) Meeting, Mantra Legends Hotel, Gold Coast, Surfers Paradise, Queensland, Australia

“Discontinuous nature of the exchange-correlation functional in strongly correlated systems · January 8, 2009 Lecture Symposium on New Developments in Strongly Correlated Electrons, ACS 238th National Meeting, Washington, DC

“Free energies and mechanisms of chemical reactions in enzymes and in solution with QMMM minimum free energy path · January 8, 2009 Lecture Symposium on Protein Dynamics and Function, ACS 238th National Meeting, Washington, DC

“Multiscale Modeling of Catalysis in Chemistry and Biology · January 8, 2009 Lecture Workshop on Theory and Applications of Multi-Scale Modeling, Duke University Center for Theoretical and Mathematical Science

Fractional charges and fractional spins: DFT to many-body theory · January 8, 2009 Lecture workshop on "Frontiers in Density functional Theory", Montauk, Long Island, New York

Insight and Progress in Density Functional Theory · January 8, 2009 Lecture Special Symposium in Honour of Professor Bernard Kirtman, International Conference on Computational Methods in Science and Engineering (ICCMSE), Hotel Rodos Palace, Rhodes, Greece

Development and application of ab initio QM/MM methods for simulation of chemical reactions in solution and in enzymes · January 8, 2009 Lecture Symposium on Computational Quantum Chemistry, International Conference on Computational Methods in Science and Engineering (ICCMSE), Hotel Rodos Palace, Rhodes, Greece

Revealing Non-Covalent Interactions · January 8, 2009 Lecture International Workshop in Simulation of Complex Systems

Insight and Progress in Density Functional Theory · January 8, 2009 Lecture Conference on Computational Physics 2009, Kaohsiung, Taiwan

Free Energies and Mechanism of Chemical Reactions in Solution and in Enzymes with Ab Initio QM/MM Method · January 8, 2009 Lecture Chemistry Department Seminar, North Carolina State University, Raleigh, NC

“Insights and Progress in Density Functional Theory-The Perspectives of Fractional Charge and Fractional Spin · January 8, 2009 Lecture Physics Department Colloquium, University of North Carolina, Chapel Hill

Insights and Progress in Density Functional Theory-The Perspectives of Fractional Charge and Fractional Spin · January 8, 2009 Lecture Physics Department Colloquium, University of Queensland, Australia

Free energies and mechanisms of chemical reactions in enzymes and in solution with QM/MM minimum free energy path · January 8, 2009 Lecture Physical Chemistry Seminar, University of Illinois, Urbana-Champaign

Insights and Progress in Density Functional Theory · January 8, 2009 Lecture Physics Department Colloquium, North Carolina State University of North Carolina, Raleigh

Free Energy and Mechanism of Chemical Reactions in Solution and in Enzymes · January 8, 2009 Lecture School of Chemistry , Peking University, Beijing

Free Energy and Mechanism of Chemical Reactions in Solution and in Enzymes · January 8, 2009 Lecture New Century Forum Distinguished Lecture, South China Normal University, Guangzhou, China

Insight and Progress in Density Functional Theory · January 8, 2009 Lecture The 5thWorldwide Chinese Theoretical and Computational Chemistry Conference (WCTCC), Xiamen

Insights and Progress in Density Functional Theory · January 8, 2009 Lecture Physics Department, Tsinghua University, Beijing

Insights and Progress in Density Functional Theory-The Perspectives of Fractional Charge and Fractional Spin · January 8, 2009 Lecture Physics Department Colloquium, Virginia Commonwealth University, Richmond, VA

Free Energy Method for Enzymatic Reactions in Biological Systems and Its Implementation in a First-Principles QM/MM Package · December 2, 2008 Lecture Acelrys Inc., San Diego

Free Energies and Mechanism of Chemical Reactions in Solution and in Enzymes with Ab Initio QM/MM Method · December 2, 2008 Lecture Physical Chemistry Seminar, Department of Chemistry, California Institute of Technologies, Pasadena

Free Energies and Mechanism of Chemical Reactions in Solution and in Enzymes with Ab Initio QM/MM Method · November 3, 2008 Lecture Physical Chemistry Seminar, Department of Chemistry, University of North Carolina, Chapel Hill

Free Energy of Chemical Reactions in Solution and in Enzymes with Ab Initio QM/MM method · July 10, 2008 Lecture Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China

Free Energy of Chemical Reactions in Solution and in Enzymes with Ab Initio QM/MM method · July 8, 2008 Lecture Chemistry Seminar, Nanjing University, Nanjing, China

Conductance through Single Molecules · July 5, 2008 Lecture Physics Seminar, Anhui Normal University, Wuhu, China

Fractional Charges and Fractional Spins in Density Functional Theory · May 28, 2008 Lecture Physics Seminar, Tsinghua University, Beijing, China

Free Energy of Chemical Reactions in Solution and in Enzymes with Ab Initio QM/MM method · May 28, 2008 Lecture Chemistry Seminar, Beijing Normal University, Beijing, China

Physical Chemistry Seminar, \Free Energy of Chemical Reactions in Solution and in Enzymes with Ab Initio QM/MM method · April 30, 2008 Lecture Wayne State University, Detroit, Michigan

Localization and Delocalization Error in DFT: from One-Electron Molecule to Bulk · March 9, 2008 Lecture Tulane DFT Fest: Honoring the Achievements of Prof. John P. Perdew, New Orleans

Theory and Simulation of Complex Systems: fractional charge, electron transport, and biocatalysis · February 5, 2008 Lecture Mutilscale/Multiphysics Workshop, O_ce of Naval Research, Washington DC

Insights into Current Limitations of DFT · January 12, 2008 Lecture The Sixth Congress of the International Society for Theoretical Chemical Physics, Vancouver, Canada

Insights and Progress in Density Functional Theory · January 12, 2008 Lecture The World Association of Theoretical and Computational Chemists (WATOC) 2008, Sydney, Australia

Insights and Progress in Density Functional Theory from the Perspectives of FractionalCharges and Fractional Spins · January 12, 2008 Lecture Symposium on Density Functional Theory dedicated to Prof. Jos Luis Gzquez Mateos, Mexico City, Mexico

Free Energies of Chemical Reactions in Solution and in Enzymes with ab initio QM/MM Method · January 12, 2008 Lecture The 2008 Symposium on Computational Chemistry and HPC Applications, Qingdao, China

Free Energy of Chemical Reactions in Solution and in Enzymes with ab initio QM/MM-Minimum Free Energy Path method · January 12, 2008 Lecture Wenner-Gren Foundations Lectures: Theoretical Biochemistry Methods and Application, Stockholm, Sweden

Fractional Charges and Fractional Spins in Density Functional Theory · January 12, 2008 Lecture Range SeparatedHamiltonian Workshop, Paris, France

Ab Initio QM/MM Minimum Free Energy Path for Chemical Reactions in Enzymes and in Solution · January 12, 2008 Lecture Theory and Applications of Computational Chemistry(TACC), an International Conference, Shanghai, China

Fractional Charges and Fractional Spins in Density Functional Theory · January 12, 2008 Lecture The 10th National Conference on Quantum Chemistry, Nanjing, China

Service to the Profession

Editorial Board, Journal of Physical Chemistry · 2011 - 2015 Editorial Activities

International Advisory Committee, State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University, China · 2009 - 2013 Editorial Activities