Lawrence Livermore National Laboratory
- Ph.D. Chemistry, University of Pennsylvania, 2011
- B.S. Chemical Physics, University of Science and Technology of China, 2004
I am interested in studying materials under extreme conditions, particularly focusing on equation of state, chemisty and transport properties.
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(Zn1/2Ti1/2)O3. Phys. Rev. B (2009) 79, 094114.