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Phung Group
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A research group that uses computational chemistry and machine learning to uncover how metal complexes react.
AboutAbout the lab
Reading catalytic reactions through high-accuracy quantum calculations
The Phung Group uses computational chemistry methods to study the mechanisms of chemical reactions carried out by transition metal complexes and related compounds.
The group has studied high-valent iron-oxo complexes that activate strong C-H bonds such as those in methane, combining high-accuracy quantum calculations with machine learning.
Currently, the group is developing methods that use quantum calculations and machine learning to predict, quickly and reliably, the electronic properties of transition metal complexes, which are important for catalysts and functional materials.
Prof. Phung serves as principal investigator, and the group is based within the Institute of Transformative Bio-Molecules.
Key terms
- C-H bond
- A bond between carbon and hydrogen. The C-H bond in methane is strong and difficult to activate.
- Iron-oxo complex
- A complex in which oxygen is bound to iron. It is found in the enzyme cytochrome P450 and in compounds that mimic it, and it can activate strong C-H bonds.
- Spin state
- The state of the arrangement of electrons in a transition metal complex. The energy differences between states are considered important for understanding catalyst reactivity.
ResearchResearch themes
The electronic properties of transition metal complexes are important for catalysts and functional materials. The group has combined high-accuracy quantum calculations with machine learning to investigate the reactivity of these complexes, with the aim of designing efficient and selective catalysts. It is now working to accelerate the discovery of new materials for energy and chemistry applications.
View More ↗MembersFaculty
- ProfessorQuan Manh Phung
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Report an errorAbout the images
The top and research theme images are illustrative and were not taken at the lab. They are cropped from Wikimedia Commons images. Cropped CC BY-SA images are provided under the same CC BY-SA license as the original (version shown on each line).
- Top image: “Methane CH4” Christinelmiller / CC BY-SA 4.0 (cropped)
- Related lab (Yoshimura Lab): “Three pink cherry blossoms in Tuntorp” W.carter / CC BY 4.0 (cropped)
- Related lab (Yamaguchi Lab): “20190201 Chemistry Carbon Bonds Research” WSSU Photography / CC BY-SA 4.0 (cropped)
- Related lab (Bode Lab): “Bureau of Chemistry Carbohydrate Laboratory - DPLA - 393369f3413bba4840a90435375d72e9” United States. Food and Drug Administration / Public domain (cropped)
- Related lab (Frommer Lab): “Red onion cells (microscope observation)” Edoardo Simon / CC BY-SA 4.0 (cropped)
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