Group Member Profile

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Dr. Tingting Qi
tqi _at_
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  • Ph.D. Chemistry, University of Pennsylvania, 2011
  • B.S. Chemical Physics, University of Science and Technology of China, 2004

Tingting Qi has been working as a postdoctoral scholar in Evan Reed's group since May 2011. She obtained her PhD degree at the University of Pennsylvania. Her graduate study was done with Andrew M. Rappe on modeling ferroelectric and piezoelectric materials. The projects include designing materials with specially engineered electronic properties, providing rational paths for new high-temperature piezoelectric materials, and modeling how to switch ferroelectricity by using strong THz field pulses.

She is currently working in two major directions: incorporating the quantum thermal bath for molecular dynamics simulation, and the study of the initial pyrolysis process of phenolic polymers using the DFTB method.



Qi, T., Reed, E. J., Simulations of Shocked Methane Including Self-Consistent Semiclassical Quantum Nuclear Effects. Journal of Physical Chemistry A (2012).

D. Daranciang, M. J. Highland, H. Wen, S. M. Young, N. C. Brandt, H. Y. Hwang, M. Vattilana, M. Hicoul, F. Quirin, J. Goodfellow, T. Qi, et al., Ultrafast photovoltaic response in ferroelectric nanolayers. Phys. Rev. Lett. (2012) 108, 087601.

T. Qi, M. T. Curnan, J. W. Bennett, and A. M. Rappe, First-principles study of band gap engineering via oxygen vacancy doping in perovskite ABB'O3 solid solutions. Phys. Rev. B (2011) 84, 245206.

T. Qi, I. Grinberg, J. W. Bennett, Y. –H. Shin, A. M. Rappe, K.-L. Yeh, and K. A. Nelson, Studies of perovskite materials for high-performance storage media, piezoelectric, and solar energy conversion devices. 2010 DoD HPCMP Users Group Conference, 249-58 (2010)

T. Qi, I. Grinberg, and A. M. Rappe, Band-gap engineering via local environment in complex oxides. Phys. Rev. B (2010) 83, 205115.

T. Qi, S. V. Levchenko, J. W. Bennett, I. Grinberg, and A. M. Rappe, New prospects for high-performance SONAR, chemical sensor and communication device materials. IEEE Proceedings, HPCMO UGC: May 2010.

T. Qi, I. Grinberg, and A. M. Rappe, Correlations between tetragonality, polarization, and ionic displacement in PbTiO3-derived ferroelectric perovskite solid solutions. Phys. Rev. B (2010) 82, 134113.

T. Qi, Y.-H. Shin, K.-L. Yeh, K. A. Nelson, and A. M. Rappe, Collective coherent control: Synchronization of polarization in ferroelectric PbTiO3 by shaped THz fields. Phys. Rev. Lett. (2009) 102, 247603.

T. Qi, I. Grinberg, and A. M. Rappe, First-principles investigation of the highly tetragonal ferroelectric material Bi(Zn1/2Ti1/2)O3. Phys. Rev. B (2009) 79, 094114.

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