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
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 · June 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 CiteAccurate 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 CiteAccurate 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 CiteRecent Grants
Computer Simulations of Enzymes
ResearchPrincipal Investigator · Awarded by National Institutes of Health · 2025 - 2030Simulating Chemical Reactions in Etching Process
ResearchPrincipal Investigator · Awarded by Lam Research Corporation · 2023 - 2026Computer Simulations of Enzymes
ResearchPrincipal Investigator · Awarded by National Institutes of Health · 2000 - 2025View All Grants
Education, Training & Certifications
University of North Carolina, Chapel Hill ·
1986
Ph.D.
Peking University (China) ·
1982
B.S.