个人简介

B.Sc., Jilin University (China, 1991); Ph.D., Indiana University at Bloomington (Ernest R. Davidson, 1995); Postdoctoral Fellow, University of North Carolina at Chapel Hill (Robert G. Parr, 1995-1997); Postdoctoral Fellow, University of California at Los Angeles (Emily A. Carter, 1997-2001).

研究领域

Chemical Physics; Physical & Theoretical Chemistry

Our research interests are focused on the fundamental aspects of Quantum Chemistry, Density-Functional Theory, Computational Chemistry, Theoretical Chemistry, Physical Chemistry, and Molecular Physics. We apply the proper molecular simulation and modeling techniques to understand the behaviors of complex systems in Materials Science, Surface/Interface Chemistry, NanoSystems/NanoMaterials, Catalysis, and Enzymology.

近期论文

查看导师新发文章 （温馨提示：请注意重名现象，建议点开原文通过作者单位确认）

"Hepperle, S. S. ; Wang*, Y. A. Comprehensive Computational Study Of Decamethyldizincocene Formation. 2. Reaction Of Kh/zncl2 With Decamethylzincocene. J. Phys. Chem. A 2013, 117, 13161-13165.BibTex Daoust, J. ; Chen, M. ; Wang, M. ; Williams, D. E. ; Chavez, M. A. Garcia; Wang, Y. A. ; Merchant, C. E. ; Fontana, A. ; Kieffer, T. J. ; Andersen*, R. J. Sesterterpenoids Isolated From A Northeastern Pacific Phorbas Sp. J. Org. Chem. 2013, 78, 8267-8273.BibTex Fleming*, D. G. ; Arseneau, D. J. ; Bridges, M. D. ; Chen, Y. K. ; Wang, Y. A. Hyperfine Coupling Constants Of The Mu-T-Butyl Radical In Nay And Usy Compared With Similar Data In The Bulk And With Ab Initio Theory. J. Phys. Chem. C 2013, 117, 16523-16539.BibTex Hepperle, S. S. ; Wang*, Y. A. Comprehensive Computational Study Of Decamethyldizincocene Formation. 1. Reaction Of Znr2 Reagents With Decamethylzincocene. J. Phys. Chem. A 2013, 117, 4657-4663.BibTex Tayyari*, S. F. ; Ghafari, M. ; Jamialahmadi, M. ; Chahkandi, B. ; Patrick, B. O. ; Wang, Y. A. Vibrational Assignment And Crystal Structure Of 3-Amino-1-Phenyl-2-Buten-1-One. J. Mol. Struct. 2013, 1045, 20-28.BibTex Williams, D. E. ; Dalisay, D. S. ; Li, F. ; Amphlett, J. ; Maneerat, W. ; Chavez, M. A. Garcia; Wang, Y. A. ; Matainaho, T. ; Yu, W. ; Brown, P. J. ; Arrowsmith, C. H. ; Vedadi, M. ; Andersen*, R. J. Nahuoic Acid A Produced By A Streptomyces Sp. Isolated From A Marine Sediment Is A Selective Sam-Competitive Inhibitor Of The Histone Methyltransferase Setd8. Org. Lett. 2013, 15, 414-417.BibTex Wesołowski, T. A. ; Wang, Y. A. Recent Advances In Orbital-Free Density Functional Theory; World Scientific: Singapore, 2013.BibTex Wesołowski, T. A. ; Wang, Y. A. Preface. In Recent Advances in Orbital-Free Density Functional Theory; Wesołowski, T. A. ; Wang, Y. A. ; Recent Advances in Orbital-Free Density Functional Theory; World Scientific: Singapore, 2013.BibTex Wang*, Y. A. ; Xiang, P. From The Hohenberg-Kohn Theory To The Kohn-Sham Equations. In Recent Advances in Orbital-Free Density Functional Theory; Wesołowski, T. A. ; Wang, Y. A. ; Recent Advances in Orbital-Free Density Functional Theory; World Scientific: Singapore, 2013; pp. 3-12.BibTex Chen, Y. K. ; Fleming, D. G. ; Wang*, Y. A. Theoretical Calculations Of Hyperfine Coupling Constants For Muoniated Butyl Radicals. J. Phys. Chem. A 2011, 115, 2765-2777.BibTex Yeung, C. S. ; Chen, Y. K. ; Wang*, Y. A. Defected And Substitutionally Doped Nanotubes: Applications In Biosystems, Sensors, Nanoelectronics, And Catalysis. In Carbon Nanotubes − Growth and Applications; Marulanda, M. ; Carbon Nanotubes − Growth and Applications; InTech: Vienna, Austria, 2011; pp. 97-132.BibTex Wang*, Y. A. ; Yam, C. Y. ; Chen, Y. K. ; Chen*, G. H. Linear-Expansion Shooting Techniques For Accelerating Self-Consistent Field Convergence. J. Chem. Phys. 2011, 134, 241103.BibTex Chen, Y. K. ; Liu, L. V. ; Tian, W. Q. ; Wang*, Y. A. Theoretical Studies Of Transition-Metal-Doped Single-Walled Carbon Nanotubes. J. Phys. Chem. C 2011, 115, 9306-9311.BibTex Chen, Y. K. ; Wang*, Y. A. First-Principles Computational Studies Of The Torsional Potential Energy Surface Of The Sec-Butyl Radical. Can. J. Chem. 2011, 89, 1469-1476.BibTex Chen, Y. K. ; Tian, W. Q. ; Wang*, Y. A. Theoretical Studies Of AuM And PtauN Clusters And Their N2 And O2 Adsorption Complexes. Int. J. Quantum Chem. 2011, 112, 65-77.BibTex Chen, Y. K. ; Wang*, Y. A. Listb: A Better Direct Approach To List. J. Chem. Theory Comput. 2011, 7, 3045-3048.BibTex Yeung, C. S. ; Wang*, Y. A. Lewis Acidity Of Pt-Doped Buckybowls, Fullerenes, And Single-Walled Carbon Nanotubes. J. Phys. Chem. C 2011, 115, 7153-7163.BibTex Fleming*, D. G. ; Bridges, M. D. ; Arseneau, D. J. ; Chen, Y. K. ; Wang, Y. A. Isotope Effects And The Temperature Dependences Of The Hyperfine Coupling Constants Of Muoniated Sec-Butyl Radicals In Condensed Phases. J. Phys. Chem. A 2011, 115, 2778-2793.BibTex Tayyari*, S. F. ; Zahedi-Tabrizi, M. ; Azizi-Toopkanloo, H. ; Hepperle, S. S. ; Wang*, Y. A. The Nature Of Intramolecular Hydrogen Bond In 2-Nitromalonaldehyde. Chem. Phys. 2010, 368, 62-65.BibTex Chen, Y. K. ; Liu, L. V. ; Wang*, Y. A. Density Functional Study Of Interaction Of Atomic Pt With Pristine And Stone-Wales-Defective Single-Walled Boron Nitride Nanotubes. J. Phys. Chem. C 2010, 114, 12382-12388.BibTex