Assistant Professor DENG Weiqiao
Selected Publications:
  1. Matsuda Y, Deng WQ, Goddard WA, Contact Resistance Properties between Nanotubes and Various Metals from Quantum Mechanics J. Phys. Chem. 119, 11113 - 11116; 2007.
  2. Hang SS, Deng WQ, and Goddard WA, “Improved Designs of Metal Organic Frameworks for Hydrogen Storage” Angew. Chem. Int. Ed. ASAP July 2007.
  3. Deng WQ, Matsuda Y and Goddard WA, “Bifunctional Anchors Connecting Carbon Nanotubes to Metal Electrodes for Improved Nanoelectronics” J. Am. Chem. Soc. ASAP July 2007.
  4. Ikeda T, Saha S, Aprahamian I, Leung KCF, Williams A, Deng WQ, Flood AH, Goddard WA, Stoddart JF, “Toward electrochemically controllable tristable three-station [2]catenanes” Chemistry, -An Asian Journal 2, 76-93 2007.
  5. Chen ZW, Holmberg B, Li WZ, Wang X, Deng WQ, Munoz R, Yan YS, “Nafion/zeolite nanocomposite membrane by in situ crystallization for a direct methanol fuel cell“ Chemistry of Materials, 18, 5669-5675, 2006.
  6. W.Q. Deng, A.H. Flood, J.F. Stoddart, and W. A. Goddard, “Electronic paper display design based on a tristable [2]catenane,” J. Am. Chem. Soc. 127, 15994-15995, 2005. (Most -accessed JACS article in Oct-Dec 2005)
    http://pubs.acs.org/journals/jacsat/promo/most/most_accessed/2005q4.html
    (Highlighted in Intute: science, engineering & technology 2006)
    http://www.intute.ac.uk/sciences/spotlight/issue30/changes.html
  7. K. Nielson, A.C.T. van Duin, J. Oxgaard, W.Q. Deng, and W. A. Goddard, “Development of a ReaxFF reactive force field description for metal-carbon interactions and application to the initial stages of metal-catalyzed nanotube formation,” J. Phys. Chem. A. 109: 493-499, 2005.
  8. W.Q. Deng, R.P. Muller, and W.A. Goddard, “Mechanism of the Stoddart-Heath bistable rotaxane molecular switch,” J. Am. Chem. Soc., 126: 13562-13563, 2004. (highlighted in Chem. & Eng. News) http://pubs.acs.org/cen/specialreport/8117/print/8117sci1.html
  9. A.H. Flood, R.J.A. Ramirez, W.Q. Deng, R.P. Muller, W.A. Goddard, and J.F. Stoddart, “Meccano on the nanoscale - A blueprint for making some of the world's tiniest machines,” Australian Journal of Chemistry, 57: 301-322, 2004.
  10. W.Q. Deng, and W.A. Goddard, “Predictions of hole mobilities in oligoacene organic semiconductors from quantum mechanical calculations,” J. Phys. Chem. B, 108: 8614-8621, 2004.
  11. W.Q. Deng, X. Xu and W.A. Goddard, “A two-stage mechanism of bimetallic catalyzed growth of single-wall carbon nanotubes,” Nano Letters. 4: 2331-2335, 2004.
  12. S. Cheung, W.Q. Deng, A.C.T. van Duin, and W.A. Goddard, “ReaxFF: MgH reactive force field for magnesium hydride systems,” J. Phys. Chem. A. 109: 851-859, 2005.
  13. W.Q. Deng, X. Xu, and W.A. Goddard, “New alkali doped pillared carbon materials designed to achieve practical reversible hydrogen storage for transportation,” Phys. Rev. Lett., 92: art. no. 166103, 2004.
  14. W.Q. Deng, V. Molinero, and W.A. Goddard, “Fluorinated imidazoles as proton carriers for water-free fuel cell membranes,” J. Am. Chem. Soc. 126: 15644-15645, 2004.
  15. J.W. Che, T. Cagin, W. Q. Deng, and W. A. Goddard, “Thermal conductivity of diamond and related materials from molecular dynamics simulations,” J. Chem. Phys., 113: 6888-6900, 2000.
  16. J.Y. Liu, W.H. Fan, K.L. Han, W.Q. Deng, D.L. Xu and N.Q. Lou, “Ultrafast vibrational and thermal relaxation of dye molecules in solutions,” J. Phys. Chem., 107: 10857-10861, 2003.
  17. J.P. Zhan, H.P. Yang, K.L. Han, M.L. Wang, W.Q. Deng, G.-Z. He and N.-Q. Lou, “Rotational alignment of products from NOCl+Sr chemiluminescent reaction,” J. Chem. Phys., 109: 1819-1823, 1998.
  18. W.Q. Deng, K.L. Han, J.P. Zhan and G.Z. He, “Ab initio and RRKM calculations of o-benzyne pyrolysis,” Chem. Phys. Lett. 288: 33-36, 1998.
  19. W.Q. Deng, K.L. Han, J.P. Zhan, G.Z. He and W.M. Jackson, “Collisional energy transfer in highly vibrationally excited C70,” Chem. Phys. Lett. 287: 747-752,1998.
  20. W.Q. Deng, K.L. Han, J.P. Zhan, G.Z. He and N.Q. Lou, “The intramolecular hydrogen atom transfer in the photodissociation of o-chlorotoluene,” Chem. Phys. Lett. 285: 404-409, 1998.
  21. J.P. Zhan, H.P. Yang, K.L. Han, W.Q. Deng, G.Z. He and N.Q. Lou, “Rotational alignment of products from the NOCl+Ca chemiluminescent reaction,” J. Phys. Chem. A, 101: 7486, 1997.
  22. J.H. Huang, K.L. Han, W.Q. Deng and G.Z. He, “Theoretical studies of the decyclization / cyclization of the C6H5 radical,” Chem. Phys. Lett, 273: 205-210, 1997.
  23. J.X. Qi, W.Q. Deng, K.L. Han and G.Z. He, “Potential-energy surface of H center dot SO2,” J. Chem. Soc. Faraday T, 93: 25-28, 1997.
  24. J.P. Zhan, W.Q. Deng, K.L. Han, H.P. Yang, G.Z. He and N.Q. Lou, “Magnetic substate transitions in collisions of Sr(5s5p P-1(1)) with Ar,” Chem. Phys. Lett. 260: 191-194, 1996.