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Wei-Qiao Deng's

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Ph. D. Thesis 

Book Chapters 

Submitted Journal Papers 

Published Journal Papers 

Invited Talks

Conference Presentations 


PhD Thesis (Back to top) (next)

W. -Q. Deng, “Computation Aided Design in Molecular Nanotechnology,” California Institute of Technology, 2004. (download 13.4 M)

Book Chapters (Back to top) (next)

In preparation "CRC handbook of nanoscience, engineering, and technology" 2nd ed. 2006

Submitted Papers (Back to top) (next)

a.       X. Zhang, W.Q. Deng, and W.A. Goddard “improve the hydrogen storage of metal oxide framework (MOF)” J. Am. Chem. Soc. Submitted. 

Published Papers (Back to top) (next) (150 citations)

19.       W. -Q. Deng, A.H. Flood, J.F. Stoddart, and W. A. Goddard, “Electronic paper display design based on a tristable [2]catenane,” Journal of the American Chemical Society2005, 127, 15994-15995.  (download pdf)

18.       S. Cheung, W. -Q. Deng, A.C.T. van Duin,  and W. A. Goddard,  “ReaxFF: MgH reactive force field for magnesium hydride systems,” Journal of Physical Chemistry A. 2005, 109, 851 - 859. (download pdf )

17.   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,” Journal of Physical Chemistry A 2005, 109, 493-499 (download pdf )

16.       W. -Q. Deng, R. P. Muller, and W. A. Goddard,  “Mechanism of the Stoddart-Heath bistable rotaxane molecular switch,” Journal of the American Chemical Society, 126: 13562-13563, 2004. ((Download pdf size: 125K))

15.   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. (Download pdf 1.9M)

14.   W. -Q. Deng, and W. A. Goddard, “Predictions of hole mobilities in oligoacene organic semiconductors from quantum mechanical calculations,” Journal of Physical Chemistry B, 108: 8614-8621, 2004. (Download pdf 371K)

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,” Physical Review Letters, 92: art. no. 166103, 2004.  (Download pdf 342K )

12.   W. -Q. Deng, V. Molinero, and W.A. Goddard, “Fluorinated imidazoles as proton carriers for water-free fuel cell membranes,” Journal of the American Chemical Society 2004, 126: 15644-15645, 2004. (Download pdf 77K)

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. 2004, 4, 2331-2335.(Download pdf 315K)

10.   J.W. Che, T. Cagin, W. -Q. Deng, and W. A. Goddard, “Thermal conductivity of diamond and related materials from molecular dynamics simulations,” Journal of Chemical Physics, 113: 6888-6900, 2000. (Download pdf 346K )


9.   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,” Journal of Physical Chemistry, 107: 10857-10861, 2003. (Download pdf 93K )

8.   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,” Journal of Chemical Physics, 109: 1819-1823, 1998. (Download pdf 161K)

7.   W. -Q. Deng, K.-L. Han, J.-P. Zhan and G.-Z. He, “Ab initio and RRKM calculations of o-benzyne pyrolysis,” Chemical Physics Letters, 288: 33-36, 1998. (Download pdf 106K)    

6.   W. -Q. Deng, K.-L. Han, J.-P. Zhan, G.-Z. He and W.M. Jackson, “Collisional energy transfer in highly vibrationally excited C70,” Chemical Physics Letters, 287: 747-752,1998. (Download pdf 115K)

5.   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,” Chemical Physics Letters, 285: 404-409, 1998. (Download pdf 136K)

4.   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,” Journal of Physical Chemistry A, 101: 7486, 1997. (Download pdf 162K)

3.   J.-H. Huang, K.-L. Han, W. -Q. Deng and G.-Z. He, “Theoretical studies of the decyclization / cyclization of the C6H5 radical,” Chemical Physics Letters, 273: 205-210, 1997.  (Download pdf 195K )

2.   J.-X. Qi, W. -Q. Deng, K.-L. Han and G.-Z. He, “Potential-energy surface of H center dot SO2,” Journal of Chemical Society: Faraday T, 93: 25-28, 1997. (Download pdf 226K )

1.   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,” Chemical Physics Letters, 260: 191-194, 1996. (Download pdf 115K)

INVITED TALKS: (Back to top) (next)

·    Invited Lecturer, NSF-ITR: 1st CMDF workshop (Caltech, 2005) 

·    Invited Speaker, "Designing novel molecular and nano-electronics systems using atomistic simulations" 2nd FNANO conference (Utah, 2005)

·    Invited Lecturer, NSF-PASI: 2nd Computational Nanotechnology workshop (Caltech, 2004) 


1.  "Design Organic Electronic Materials Applied in Nanoelectronics" AIChE 2005 Annual Meeting, Cincinnati, OH Nov. 3, 2005. 

2. “Computational simulation at molecular electronic and molecular electromechanical   system,” American Chemical Society Symposium, New Orleans, March 23-24, 2003.

3.   “Transition metal catalyzed growth of single-wall carbon nanotubes,” California Catalysis society meeting, Richmond, CA, Oct. 12, 2000.

PATENTS: (Back to top

1.  “Carbon-based compositions for reversible hydrogen storage,” W.A. Goddard, W. -Q. Deng and X. Xu, pending patent, 2003. 

2.    “Fluorinated imidazole as water-free proton exchange membrane” W.A. Goddard, W.Q. Deng and V. Molinero, pending, 2005.

3.     Six filed provisional patents related to hydrogen storage: CIT-4156-P, solar cell: CIT-4154-P, fuel cell: CIT-4137-P & CIT-4155-P, molecular electronics: CIT-4123-P, organic electronics: CIT-4136-P.

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California Institute of Technology

Division of Chemistry and Chemical Engineering

Materials and Process Simulation Center

Wei-Qiao Deng's homepage

Last updated on 12/28/2005