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Wei-Qiao Deng

Director, Active Organic Technologies

Materials and Process Simulation Center 

California Institute of Technology 

Managing Projects

Representative Publications

Invited Talks



Contact information

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Previous Research Projects 

Teaching Interests

Short course

Molecular Nanotechnology

Active Organic Technologies

Hydrogen Economy


Ph.D., California Institute of Technology, 2004 
(Supervisor: William A. Goddard III)
M.S., Chinese Academy of Science, 1997
B.S., Lanzhou University, 1994



2005 - present, Associate Scientific Researcher, 
Director of Active Organic Technologies, 
Materials and Process Simulation Center,
California Institute of Technology

8/2004 - 3/2005, Postdoctoral Scholar, 
California Institute of Technology

1997-1998, Research Assistant, 
Dalian Institute of Chemical Physics, China

Managing projects (Back to top) (next) (supervisor: William A. Goddard III)

My research interest is to develop a strongly integrated theoretical/experimental strategy aimed at elucidating the fundamental mechanisms underlying the design of nano-structured functionalized materials applied in nano/molecular electronics and hydrogen economy. The projects I am managing include:

A. Carbon nanotube as the building block for nano-electronics. (PI: W.A. Goddard; Co-PI: W.Q. Deng) supported by Intel
B. Polymeric Nanocomposites for proton exchange membrane. (PI: W.A. Goddard; Co-PI: Mark E. Davis Caltech and Yushan Yan UC Riverside, Project Coordinator: W.Q. Deng) supported by DOE

C. Carbon nanotube memory device simulation. (PI: W.A. Goddard; Co-PI: W.Q. Deng ). supported by JPL

D. Silicon nanowire as the building block for nano-electronics. (PI: James R. Heath Caltech; Co-PIs: Nathan S. Lewis Caltech and W.A. Goddard) supported by NSF.
E. Novel molecules as the building block for molecular electronics. (PIs: J. Fraser Stoddart UCLA; Richard A. Kiehl Univ. Minnesota; W.A. Goddard etc.) supported by FENA-MARCO.
G. Design of the nano-structured thermo-electric materials. (PIs: W.A. Goddard) supported by Darpa-PROM. 


Invited talk (Other presentations seen here presentation list)(Back to top)(next)

"Designing novel molecular and nano-electronics systems using atomistic simulations"  2nd Annual Conference on FOUNDATIONS OF NANOSCIENCE: SELF-ASSEMBLED ARCHITECTURES AND DEVICES (FNANO05) Snowbird Cliff Lodge, Snowbird, Utah. April 24-April 28, 2005.


Representative Publications (out of 19 total full publication list, 150 total citations) (Back to top)(next)

1."An Electrochemical Color-Switchable RGB Dye: Tristable [2]Catenane" (Download pdf size: 78K)
W.Q. Deng, A.H. Flood, J.F. Stoddart, and W. A. Goddard
Journal of the American Chemical Society, 127, 15994-15995, 2005.
2. "Mechanism of the Stoddart-Heath Bistable Rotaxane Molecular Switch" (Download pdf size: 125K)
W. -Q. Deng, R. P. Muller, and W. A. Goddard,
Journal of the American Chemical Society, 126: 13562-13563, 2004.
3. "Fluorinated imidazoles as proton carriers for water-free fuel cell membranes" (Download pdf 77K)
W. -Q. Deng, V. Molinero, and W.A. Goddard,
Journal of the American Chemical Society, 126: 15644- 15645, 2004.
4."New alkali doped pillared carbon materials designed to achieve practical reversible hydrogen storage for transportation" (Download pdf 342K)
W. -Q. Deng, X. Xu, and W.A. Goddard,
Physical Review Letters, 92: art. no. 166103, 2004.
5. "A Two-Stage Mechanism of Bimetallic Catalyzed Growth of Single-Walled Carbon Nanotubes" (Download pdf 315K)
W.-Q. Deng, X. Xu, and W.A. Goddard,
Nano Letter, 4: 2331-2335, 2004. 
6. "Predictions of hole mobilities in oligoacene organic semiconductors from quantum mechanical calculations" (Download pdf 371K)
W. -Q. Deng, and W. A. Goddard,
Journal of Physical Chemistry B, 108: 8614-8621, 2004.

Contact Information (Back to top) (next)


Dr. Wei-Qiao Deng

Director of Active Organic Technologies
Materials and Process Simulation Center
Division of Chemistry and Chemical Engineering
California Institute of Technology
Mail Stop 139-74, Pasadena, CA 91125
Phone : (626) 395-8150


Announcement (Back to top)

FENA-MARCO project got renewed; 150K$/year. Nov, 2005

        NSF-NANO project got granted; 0.50M$/3year. Aug. 2005

        DOE hydrogen initiative: polymer/zeolite project got granted; 0.90M$/3 years. June, 2005

        Carbon nanotube memory project got granted; initial fund 12K$/2months. May, 2005. full project start at 2006.

        Intel project got granted; 0.5M$/3years. January, 2005.


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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