About me
Education and Professional Experience
Postdoctoral Researcher, University of Pittsburgh, USA (2019 - now).
Postdoctoral Researcher, Stockholm University, Sweden (2017 - 2019).
Ph.D. in Physical Chemistry, Kyung Hee University, Korea (2011 - 2016).
Research Assistant, Institute for Computational Science and Technology, Vietnam (2008 - 2011).
Bachelor in Chemistry, Ho Chi Minh City University of Education, Vietnam (2004 - 2008).
Research Interest
My interests focus on using state-of-the-art computational methods, including density functional theory and classical/ab initio molecular dynamics simulations, and modern data analysis tools, i.e., machine learning algorithms, to investigate mechanistic insights into organic/transition metal-catalyzed and enzymatic reactions. Reaction mechanisms and origins of reactivity and selectivity are then quantitatively elucidated by carrying out energy decomposition analysis and kinetic modelings, which can help to rationalize experimental findings, predict effects of catalysts/reagents, and design more effective catalysts. My current works are in close collaborations with experimental groups to develop better understandings for questions of interest.
Multiscale molecular simulations for enzymatic reactions.
Theoretical studies of reactivity and selectivity rules in organic and organometallic reactions.
Application of data-driven and machine learning algorithms for computation-aided catalyst and enzyme designs.
Molecular dynamics simulations for protein dynamics and protein-ligand/protein-protein binding free energy calculations.
TEACHING
Computational Chemistry.
Advanced - Physical Chemistry.
Organic Structure and Selectivity.
Award and prize
2018 - 2019: Carl Tryggers Fellowship (CTS 17:198).
2016: Catalysis Science & Technology Poster Prize.