Weitao Yang

Weitao Yang is the Philip Handler Distinguished Professor of Chemistry at Duke University, affiliated with the Chemistry department. His research focuses on quantum mechanical calculations of large systems and simulations of biological systems and nanostructures. He has developed linear scaling methods for electronic structure calculations and QM/MM methods for simulating chemical reactions in enzymes. His work includes computational studies on enzyme mechanisms and etching processes. Prof. Yang is also a Professor of Physics at Duke University. His research group explores computational infrared spectroscopy and its applications in understanding olfactory receptor interactions.

Weitao Yang is a Philip Handler Professor in the Department of Chemistry at Duke University, specializing in theoretical chemistry, density functional theory, computational chemistry, biophysics, and physical chemistry. His research focuses on advancing density functional theory (DFT) to address challenges in electronic structure calculations, noncovalent interactions, and catalytic mechanisms. He has contributed significantly to the development of DFT methods for accurate prediction of molecular properties and reactivity. His work includes empirical corrections for van der Waals interactions and analysis of self-interaction errors in approximate density functionals. Yang's research also explores the electronic structure of molecules and their applications in electrocatalysis, particularly for hydrogen evolution reactions.