PhD - University of North Carolina, Chapel Hill BS - Peking University, Beijing China

Theoretical/Physical

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.

Chaudret R, Parks JM, Yang W. Pseudobond parameters for QMMM studies involving nucleosides, nucleotides, and their analogs. J Chem Phys. 2013 Jan 28;138(4):045102. doi: 10.1063/1.4772182. PMID: 23387624 [PubMed - in process] Related citations De Vleeschouwer F, Chankisjijev A, Yang W, Geerlings P, De Proft F., Pushing the boundaries of intrinsically stable radicals: inverse design using the thiadiazinyl radical as a template. J Org Chem. 2013 Apr 5;78(7):3151-8. doi: 10.1021/jo400101d. Epub 2013 Mar 13. PMID: 23461465. [PubMed - in process] Related citations Virshup AM, Contreras-Garc?a J, Wipf P, Yang W, Beratan DN., Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds. J Am Chem Soc. 2013 Apr 2. [Epub ahead of print] PMID: 23548177, [PubMed - as supplied by publisher] Zheng X, Zhou T, Yang W. A nonempirical scaling correction approach for density functional methods involving substantial amount of Hartree-Fock exchange. J Chem Phys. 2013 May 7;138(17):174105. doi: 10.1063/1.4801922. PMID: 23656112 [PubMed - in process] Peng D, Yang W. Fukui function and response function for nonlocal and fractional systems. J Chem Phys. 2013 May 14;138(18):184108. doi: 10.1063/1.4803101. PMID: 23676030 [PubMed - in process] Yang, Yang; van Aggelen, Helen; Steinmann, Stephan N, W. Yang. Benchmark tests and spin adaptation for the particle-particle random phase approximation. J Chem Phys. 2013 Nov. 7; 139 ( 17) : 174110; DOI: 10.1063/1.4828728 Wang, Jun; Yang, Weitao, Concerted Proton Transfer Mechanism of Clostridium thermocellum Ribose-5-phosphate Isomerase, J Phys Chem B, 117 (32) 9354-9361 AUG 15 2013. DOI: 10.1021/jp404948c Zhang, Du; Steinmann, Stephan N.; Yang, Weitao, Dynamical second-order Bethe-Salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation, J Chemical Phys, Oct. 2013, 139 ( 15) : 154109 OCT 21 2013, Times Cited: 0, DOI: 10.1063/1.4824907 Peng, Liang; Gu, Feng Long; Yang, Weitao, Effective preconditioning for ab initio ground state energy minimization with non-orthogonal localized molecular orbitals, P Chemistry Chem Physics 15 (37): 15518-15527 July 2013. Times Cited: 0, DOI: 10.1039/c3cp52989d

Peng, Degao; Steinmann, Stephan N.; van Aggelen, Helen; Yang, W., Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles, J Chem Phys 139 (10), 104112, SEP 14 2013, Times Cited: 2,