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.
Molecular Mechanisms of Spontaneous and Hsp70-assisted Renaturation of Misfolded Proteins awarded by National Science Foundation (Co-Principal Investigator). 2018 to 2021
Bioinformatics and Computational Biology Training Program awarded by National Institutes of Health (Mentor). 2005 to 2021
Localized Orbital Scaling Correction for Periodic Systems awarded by Molecular Sciences Software Institute (Principal Investigator). 2018 to 2019
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
Center for the Computational Design of Functional Layered Materials awarded by Temple University (Principal Investigator). 2014 to 2018
Development and Applications of Density Functional Methods for Large Systems awarded by National Science Foundation (Principal Investigator). 2006 to 2018
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
Li, G, Zhang, D, Yu, Y, Huang, S, Yang, W, and Cao, L. "Activating MoS2 for pH-Universal Hydrogen Evolution Catalysis." Journal of the American Chemical Society 139.45 (November 2017): 16194-16200. Full Text
Zhang, D, Yang, X, Zheng, X, and Yang, W. "Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies." Molecular Physics (October 3, 2017): 1-8. Full Text
Jin, Y, Zhang, D, Chen, Z, Su, NQ, and Yang, W. "Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations." The journal of physical chemistry letters 8.19 (October 2017): 4746-4751. Full Text
Jin, Y, Yang, Y, Zhang, D, Peng, D, and Yang, W. "Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials." The Journal of chemical physics 147.13 (October 2017): 134105-. Full Text
Wu, J, Shen, L, and Yang, W. "Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations." The Journal of chemical physics 147.16 (October 2017): 161732-. Full Text
Peng, D, Li, S, Peng, L, Gu, FL, and Yang, W. "Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals." Journal of chemical theory and computation 13.9 (September 2017): 4101-4112. Full Text
Chen, Z, Zhang, D, Jin, Y, Yang, Y, Su, NQ, and Yang, W. "Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States." The journal of physical chemistry letters 8.18 (September 2017): 4479-4485. Full Text
Zhang, D, Su, NQ, and Yang, W. "Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle-Particle Random Phase Approximation." The journal of physical chemistry letters 8.14 (July 2017): 3223-3227. Full Text
Li, C, Lu, J, and Yang, W. "On extending Kohn-Sham density functionals to systems with fractional number of electrons." The Journal of Chemical Physics 146.21 (June 2017): 214109-. Full Text
Scholl, ZN, Yang, W, and Marszalek, PE. "Competing Pathways and Multiple Folding Nuclei in a Large Multidomain Protein, Luciferase." Biophysical journal 112.9 (May 2017): 1829-1840. 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 2016. Full Text
Scholl, ZN, Yang, W, and Marszalek, P. "Direct Observation of Multimer Stabilization in the Mechanical Unfolding Pathway of a Protein Undergoing Oligomerization." February 2016. Full Text
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. Full Text
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.