Philip Handler Professor of Chemistry in Trinity College of Arts and Sciences
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.
Bioinformatics and Computational Biology Training Program awarded by National Institutes of Health (Mentor). 2005 to 2021
Vectorial Folding of Large, Multidomain Proteins awarded by National Science Foundation (Co-Principal Investigator). 2015 to 2018
Computer Simulations of Enzymes awarded by National Institutes of Health (Principal Investigator). 2000 to 2018
Development and Applications of Density Functional Methods for Large Systems awarded by National Science Foundation (Principal Investigator). 2006 to 2018
Center for the Computational Design of Functional Layered Materials awarded by Temple University (Principal Investigator). 2014 to 2017
Theory Assisted Library and Inverse Design for Materials Optimization awarded by Samsung Electronics Co., Ltd. (Co Investigator). 2013 to 2016
Structural Biology and Biophysics Training Program awarded by National Institutes of Health (Mentor). 1994 to 2015
Vectorial Folding of Protiens and Nascent Polypeptide Chains by AFM and Computer Simulations awarded by National Science Foundation (Co Investigator). 2011 to 2014
Theory and Design of Molecular Electronics for Sensor Applications awarded by Office of Naval Research (Principal Investigator). 2009 to 2014
Conformations of Polysaccharides and Nucleic Acids by Single Molecule Force Spectroscopy awarded by National Science Foundation (Co-Principal Investigator). 2007 to 2011
Zhang, D, and Yang, W. "Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation." The Journal of chemical physics 145.14 (October 2016): 144105-. Full Text
Shen, L, Wu, J, and Yang, W. "Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks." Journal of chemical theory and computation (September 2016).
Yang, Y, Davidson, ER, and Yang, W. "Nature of ground and electronic excited states of higher acenes." Proceedings of the National Academy of Sciences of the United States of America 113.35 (August 15, 2016): E5098-E5107. Full Text
Scholl, ZN, Li, Q, Yang, W, and Marszalek, PE. "Single-molecule Force Spectroscopy Reveals the Calcium Dependence of the Alternative Conformations in the Native State of a βγ-Crystallin Protein." The Journal of biological chemistry 291.35 (August 2016): 18263-18275. Full Text
Yang, Y, Shen, L, Zhang, D, and Yang, W. "Conical Intersections from Particle-Particle Random Phase and Tamm-Dancoff Approximations." The journal of physical chemistry letters 7.13 (July 2016): 2407-2411. Full Text
Wang, H, and Yang, W. "Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory." The Journal of chemical physics 144.22 (June 2016): 224107-. Full Text
Yang, Y, Burke, K, and Yang, W. "Accurate atomic quantum defects from particle–particle random phase approximation." Molecular Physics 114.7-8 (April 17, 2016): 1189-1198. Full Text
Rupakheti, C, Al-Saadon, R, Zhang, Y, Virshup, AM, Zhang, P, Yang, W, and Beratan, DN. "Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes." Journal of chemical theory and computation 12.4 (April 2016): 1942-1952. Full Text
Shen, L, and Yang, W. "Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations." Journal of chemical theory and computation 12.4 (April 2016): 2017-2027. Full Text
Li, C, Lu, J, and Yang, W. "Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals." The Journal of chemical physics 143.22 (December 2015): 224110-. Full Text
Scholl, ZN, Li, Q, Yang, W, and Marszalek, P. "Single-Molecule Force-Spectroscopy Reveals the Calcium Dependency of Folding Intermediates in the Multidomain Protein S." February 16, 2016.
Scholl, ZN, Yang, W, and Marszalek, P. "Direct Observation of Multimer Stabilization in the Mechanical Unfolding Pathway of a Protein Undergoing Oligomerization." February 16, 2016.
Wang, W, Li, Z, and Yang, W. "Angular momentum dependent field emission energy distribution." August 26, 2015. Full Text
Scholl, ZN, Yang, W, and Marszalek, P. "N-terminal Domain Of Luciferase Controls Misfolding Avoidance." July 2014.
Yang, W. "Mechanism of catalytic reactions and redox processes for solar fuel with multiscale QM/MM simulation." September 8, 2013.
Scholl, ZN, Yang, W, and Marszalek, PE. "Improving Single Molecule Force Spectroscopy through Automated Real-Time Data Collection and Quantification of Experimental Conditions." January 29, 2013.
Yang, W. "Progress in exchange-correlation energy functionals." August 28, 2011.
Rinderspacher, BC, Beratan, DN, and Yang, W. "CINF 71-Inverse design of host-guest complexes in competitive binding problems." August 17, 2008.
Cohen, AJ, Mori-Sanchez, P, Heaton-Burgess, T, Bulat, FA, and Yang, W. "COMP 436-Accurate density functionals addressing the self-interaction error and potential functional formalism." August 19, 2007.
Yang, WT, Lu, ZY, and Wang, ML. "Reaction path potential for simulation of chemical reactions in enzymes derived from ab initio QM/MM calculations." August 22, 2004.