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Publications of Y. Alexander Wang
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  1. Recent Advances in Orbital-Free Density Functional Theory, edited by Y. A. Wang and T. A. Wesołowski (World Scientific, Singapore, 2008).
  2. "Orbital-Corrected Orbital-Free Density Functional Theory", B. Zhou and Y. A. Wang, in Recent Advances in Orbital-Free Density Functional Theory, edited by Y. A. Wang and T. A. Wesołowski (World Scientific, Singapore, 2008).[PDF]
  3. "Chemistry of Single-Walled Carbon Nanotubes", C. S. Yeung, W. Q. Tian, L. V. Liu, and Y. A. Wang, in Emerging Technologies: Nano and Nano/Bio Composites, edited by F. Hussain and A. K. T. Lau (Taylor & Francis/CRC Press, Boca Raton, Florida, USA, 2008). [PDF] (Invited Review Book Chapter)
  4. "Adsorption of Small Gas Molecules onto Pt-doped Single-Walled Carbon Nanotubes", C. S. Yeung, L. V. Liu, and Y. A. Wang, J. Phys. Chem. B, submitted (2007).[PDF]
  5. "Accelerating the Convergence of Total Energy Evaluation in Density Functional Theory Calculations", B. Zhou and Y. A. Wang, J. Chem. Phys., in press (2007).[PDF]
  6. "Theoretical Studies of the Tautomers of Pyridinethiones", Y. A. Zhang, V. Monga, C. Orvig, and Y. A. Wang, J. Phys. Chem. A, in press (2007).[PDF]
  7. "Electronic Structure and Reactivities of the Perfect, Defected, and Doped Single-Walled Carbon Nanotubes", W. Q. Tian, L. V. Liu, Y.-K. Chen, and Y. A. Wang, J. Comput. Theor. Nanosci. 4, in press (2007).[PDF] (Invited Review Article)
  8. "Structure and Vibrational Assignment of the Enol Form of 1-Chloro-1,1-Difluoro-Pentane-2,4-Dione", S. F. Tayyari, A. Najafi, R. Afzali, S. Emamian, and Y. A. Wang, J. Mol. Struct., in press (2007).[PDF]
  9. "Structure and Vibrational Assignment of the Enol Form of 3-Chloro-Pentane-2,4-Dione", S. F. Tayyari, M. Zahedi-Tabrizi, R. Afzali, S. Laleh, H.-A. Mirshahi, and Y. A. Wang, J. Mol. Struct., in press (2007).[PDF]
  10. "Novel Nanotube-Coordinated Platinum Complexes", C. S. Yeung, L. V. Liu, and Y. A. Wang, J. Comput. Theor. Nanosci. 4, 1108-1119 (2007).[PDF]
  11. "Total Energy Evaluation in the Strutinsky Shell Correction Method", B. Zhou and Y. A. Wang, J. Chem. Phys. 127, 064101 (1-5) (2007).[PDF]
  12. "An Accurate Total Energy Density Functional", B. Zhou and Y. A. Wang, Int. J. Quantum Chem. 107, 2995-3000 (2007). [PDF] (the 2007 Sanibel Symposium Proceedings)
  13. "Structure and Vibrational Assignment of 3,4-Diacetyl-2,5-Hexanedione: A Density Functional Study", S. F. Tayyari, M. Zahedi-Tabrizi, S. Laleh, Z. Moosavi-Tekyeh, H. Rahemi, and Y. A. Wang, J. Mol. Struct. 827, 176-187 (2007).[PDF]
  14. "Vibrational Assignment and Structure of Trifluorobenzoylacetone: A Density Fuctional Theoretical Study", S. F. Tayyari, M. Vakili, A.-R. Nekoei, H. Rahemi, and Y. A. Wang, Spectrochim. Acta A 66, 626-636 (2007).[PDF]
  15. "Vibrational Assignment and Structure of Dibenzoylmethane: A Density Fuctional Theoretical Study", S. F. Tayyari, H. Rahemi, A. R. Nekoei, M. Zahedi-Tabrizi, and Y. A. Wang, Spectrochim. Acta A 66, 394-404 (2007).[PDF]
  16. "Conformational Stability, Molecular Structure, and Intramolecular Hydrogen Bonding of Thenoyltrifluoroacetone", S. F. Tayyari, A.-R. Nekoei, M. Vakili, M. Hassanpour, and Y. A. Wang, J. Theor. Comput. Chem. 5, 647-664 (2006).[PDF]
  17. "Search for Suitable Approximation Methods for Fullerene Structure and Relative Stability Studies: Case Study with C50", W. Q. Tian, J.-K. Feng, Y. A. Wang, and Y. Aoki, J. Chem. Phys. 125, 094105 (1-10) (2006).[PDF]
  18. "Electronic Properties and Reactivity of the Doped and Defected Single-Walled Carbon Nanotubes", W. Q. Tian, L. V. Liu, and Y. A. Wang, in Handbook of Theoretical and Computational Nanotechnology, Vol. 9, edited by M. Rieth and W. Schommers (American Scientific, Valencia, California, USA, 2006), Chap. 10, p. 499-524.[PDF]
  19. "Ozonization at the Vacancy Defect Site of the Single-Walled Carbon Nanotube", L. V. Liu, W. Q. Tian, and Y. A. Wang, J. Phys. Chem. B 110, 13037-13044 (2006).[PDF]
  20. "Electronic Properties and Reactivity of Pt-Doped Carbon Nanotubes", W. Q. Tian, L. V. Liu, and Y. A. Wang, Phys. Chem. Chem. Phys. 8, 3528-3539 (2006). (Invited Article for the Nanoscience and Nanotechnology themed issues) [PDF][HTML]
  21. "Chemical Reaction of Nitric Oxides with the 5-1DB Defect of the Single-Walled Carbon Nanotube", L. V. Liu, W. Q. Tian, and Y. A. Wang, J. Phys. Chem. B 110, 1999-2005 (2006).[PDF]
  22. "Orbital-Corrected Orbital-Free Density Functional Theory", B.-J. Zhou and Y. A. Wang, J. Chem. Phys. 124, 081107 (1-5) (2006). (Communication) [PDF]
  23. "Structure, Bonding and Reactivity of Titanium and Zirconium Amidate Complexes: DFT and X-Ray Crystallographic Studies", R. K. Thomson, F. E. Zahariev, Z. Zhang, B. O. Patrick, Y. A. Wang, and L. L. Schafer, Inorg. Chem. 44, 8680-8689 (2005).[PDF]
  24. "Recovering Orbital Information from Orbital-Free Density Functional Theory", B.-J. Zhou and Y. A. Wang, in Advances in Computational Methods in Sciences and Engineering 2005, Vol. 4 in Lecture Series on Computer and Computational Sciences, edited by T. Simos and G. Maroulis, pp. 1458-1461 (Brill Academic, Leiden, Netherlands, 2005).[PDF]
  25. "Extension of the Universal Density Functional to the Domain of Unnormalized Densities", F. E. Zahariev and Y. A. Wang, in Advances in Computational Methods in Sciences and Engineering 2005, Vol. 4 in Lecture Series on Computer and Computational Sciences, edited by T. Simos and G. Maroulis, pp. 1193-1196 (Brill Academic, Leiden, Netherlands, 2005).[PDF]

Last reload: November 27, 2007