Welcome to our group website!
Our research is focused on application of computational simulations to understand and design novel materials with interesting functionality and applications in sustainable energy and environment. Current projects include catalysis for bio-oil upgrading, Li-ion batteries, 2D materials, phase-change materials, optoelectronics, etc.

Recent work

Solvent-mediated charge separation drives alternative hydrogenation path of furanics in liquid water

Z. Zhao, R. Bababrik, W.H. Xue, Y.P. Li, N. M. Briggs, D.-T. Nguyen, U. Nguyen, S. P. Crossley, S. W. Wang, Bin Wang*, D. E. Resasco*

Nature Catalysis, 2, 431-436 (2019)

"Research shows water can aid production of plant-based fuel" reported in OKLAHOMAN - the largest daily newspaper in the state
Research Highlight - OU Engineers Discover Novel Role of Water in Production of Renewable Fuels
Other highlights Phys.orgScience DailyGreen Car CongressEurekAlert, DOE Office of Science, etc
See "behind the paper" story - 
To water, or not to water: that is the question


Ab Initio Calculations of Ionic Hydrocarbon Compounds with Heptacoordinate Carbon, 

G. Wang, A. K. F. Rahman, Bin Wang*, Journal of Molecular Modeling, 24, 116 (2018)

This work has been featured on a few public media, including a feature story "Oklahoma High School Student Makes Scientific Discovery By Questioning Common Knowledge" at the STATEIMPACT Oklahoma, Oklahoma Radio NPR, "A High Schooler Has Upended a Fundamental Chemistry Theory" at INVERSE,  "A High School Kid From Oklahoma Just Made A Massive Breakthrough In Chemistry" at IFL Science, and a broad discussion on Reddit.

Latest News

08/2019 Bin received the DOE Early Career.

06/2019 Reda received a Kokes award to attend the NAM26 conference and give an oral presentation.

05/2019 Two high school students, Alex and Audrey, joined the group for summer research.

05/2019 Our DOE-funded work has been published in Nature Catalysis.

03/2019 Tong's work on III-V semiconductors has been published in ACS Applied Electronic Materials.

10/2018 See our commentary on distributed catalysis in Nature Catalysis.

03/2018 Congratulations to George for his work being accepted by Journal of Molecular Modeling - a rare and great achievement for a high school student!

03/2018 Michael's paper is published in Catalysis Today.

Tong's work on 2D materials is published in ACS Omega.

Tong's Recent work with Pedro Camargo's group at USP Brazil on plasmonic catalysis.

Congratulations to George for being named a top 300 scholar in the Regeneron Science Talent Search.