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Weitao Yang

Philip Handler Distinguished Professor of Chemistry
Chemistry
Box 90346, Durham, NC 27708-0346
5310 French Family Science Center, Durham, NC 27708

Overview


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.

Current Appointments & Affiliations


Philip Handler Distinguished Professor of Chemistry · 2003 - Present Chemistry, Trinity College of Arts & Sciences
Professor of Chemistry · 1999 - Present Chemistry, Trinity College of Arts & Sciences
Professor of Physics · 2024 - Present Physics, Trinity College of Arts & Sciences

In the News


Published April 28, 2017
Energy Initiative Awards Seven New Seed Grants
Published February 23, 2017
Light-Driven Reaction Converts Carbon Dioxide Into Fuel
Published May 18, 2015
Weitao Yang on Knowing How Electrons Behave

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Recent Publications


NepoIP/MM: Toward Accurate Biomolecular Simulation with a Machine Learning/Molecular Mechanics Model Incorporating Polarization Effects.

Journal Article Journal of chemical theory and computation · May 2025 Machine learning force fields offer the ability to simulate biomolecules with quantum mechanical accuracy while significantly reducing computational costs, attracting a growing amount of attention in biophysics. Meanwhile, by leveraging the efficiency of m ... Full text Cite

Accurate Prediction of Core-Level Binding Energies from Ground-State Density Functional Calculations: The Importance of Localization and Screening.

Journal Article The journal of physical chemistry letters · March 2025 Core-level binding energies (CLBEs) contain important information about the electronic structure, elemental chemistry, and chemical environment of molecules and materials. Theoretical study of CLBEs can provide insights for analyzing and interpreting the e ... Full text Cite

Accurate and efficient prediction of double excitation energies using the particle-particle random phase approximation.

Journal Article The Journal of chemical physics · March 2025 Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle-particle random phase approximation (ppRPA) as an efficient and ... Full text Cite
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Recent Grants


Computer Simulations of Enzymes

ResearchPrincipal Investigator · Awarded by National Institutes of Health · 2025 - 2030

Simulating Chemical Reactions in Etching Process

ResearchPrincipal Investigator · Awarded by Lam Research Corporation · 2023 - 2026

Computer Simulations of Enzymes

ResearchPrincipal Investigator · Awarded by National Institutes of Health · 2000 - 2025

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Education, Training & Certifications


University of North Carolina, Chapel Hill · 1986 Ph.D.
Peking University (China) · 1982 B.S.

External Links


Yang Research Group