Yang, Weitao
(919) 660-1562
weitao.yang@duke.edu

Weitao Yang

Prof. Yang, the Philip Handler Professor of Chemistry, is developing methods for quantum mechanical calculations of large systems and carrying out quantum mechanical simulations of biological systems and nanostructures. His group has developed the linear scaling methods for electronic structure calculations and more recently the QM/MM methods for simulations of chemical reactions in enzymes.

Research Areas

Publications

New approaches to study excited states in density functional theory: general discussion. (12/2020)
Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory. (12/2020)
Piecewise All-Atom SMD Simulations Reveal Key Secondary Structures in Luciferase Unfolding Pathway. (12/2020)
Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory. (12/2020)
Arene Substitution Design for Controlled Conformational Changes of Dibenzocycloocta-1,5-dienes. (09/2020)
Cobalt(II)-Catalyzed [4+2] Annulation of Picolinamides with Alkynes via C-H Bond Activation. (05/2020)
Mechanism of Rate Acceleration of Radical C-C Bond Formation Reaction by a Radical SAM GTP 3',8-Cyclase. (05/2020)
Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections. (04/2020)
Engineering Substrate Interaction To Improve Hydrogen Evolution Catalysis of Monolayer MoS2 Films beyond Pt. (02/2020)
Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach. (02/2020)

Mailing Address

Nicholas Institute for Energy, Environment & Sustainability
Box 90467
Durham, NC 27708

Street / Delivery Address

Nicholas Institute for Energy, Environment & Sustainability
140 Science Drive
Gross Hall, Suite 101
Durham, NC 27708

919-613-1305