​

Contact information: Lawrence Livermore National Laboratory 7000 East Avenue, L-413 Livermore, CA 94550 email: qi1@llnl.gov phone: 925-422-3714 fax: 925-422-3714

Education:

• Ph.D. Chemistry, University of Pennsylvania, 2011
• B.S. Chemical Physics, University of Science and Technology of China, 2004

Research:

I am interested in studying materials under extreme conditions, particularly focusing on equation of state, chemisty and transport properties.

Recent publications:

T. Qi, M. Millot, R. G. Kraus, and S. Hamel, Optical and transport properties of silica. (in preparation)

Y. Shen, S. Barak, T. Qi, A. Salleo, and E. Reed, Nanosecond timescale kinetics of shock-compressed SiO₂. (in preparation)

L. X. Benedict, K. P. Driver, S. Hamel, B. Militzer, T. Qi, A. A. Correa, A. Saul, E. Schwegler, Multiphase equation of state for carbon addressing high pressures and temperatures. Phys. Rev.  B (2014) 89, 224109.

T. Qi, C. W. Bauschlicher, J. W. Lawson, T. G. Desai, E. J. Reed, and A. Lenfant, Addendum to "Comparison of ReaxFF, DFTB and DFT for Phenolic Pyrolysis 1. Molecular Dynamics Simulations" and "2. Elementary Reaction Paths". J. Phys. Chem. A (2014) 118, 5355-5357.

C. W. Bauschlicher, T. Qi, E. J. Reed, A. Lenfant, J. W. Lawson, and T. G. Desai, Comparison of ReaxFF, DFTB and DFT for Phenolic Pyrolysis II : Elementary Reaction Paths. J. Phys. Chem. A (2013) 114, 11126-11135.

T. Qi, C. W. Bauschlicher, J. W. Lawson, T. G. Desai, and E. J. Reed, Comparison of ReaxFF, DFTB and DFT for Phenolic Pyrolysis I : Molecular Dynamics Simulations. J. Phys. Chem. A (2013) 114, 11115-11125.

T. Qi, and E. J. Reed, Simulations of Shocked Methane Including Self-Consistent Semiclassical Quantum Nuclear Effects. J. Phys. Chem. A (2012) 116, 10451–10459.

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

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(Zn_1/2Ti_1/2)O₃. Phys. Rev. B (2009) 79, 094114.