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Junjie Li

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2017 Indiana University, Bloomington, Bloomington, IN, United States 
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"Junjie Li"
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Srinivasan S. Iyengar grad student 2017 Indiana University

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Haycraft C, Li J, Iyengar SS. (2017) Efficient, "on-the-fly", Born-Oppenheimer and Car-Parrinello-type dynamics with coupled cluster (CCSD) accuracy through fragment based electronic structure. Journal of Chemical Theory and Computation
Li J, Pacheco AB, Raghavachari K, et al. (2016) A Grotthuss-like proton shuttle in the anomalous C2H3(+) carbocation: energetic and vibrational properties for isotopologues. Physical Chemistry Chemical Physics : Pccp
Li J, Haycraft C, Iyengar SS. (2016) Hybrid extended Lagrangian, post-Hartree-Fock Born-Oppenheimer ab initio molecular dynamics using fragment-based electronic structure. Journal of Chemical Theory and Computation
Li J, Iyengar SS. (2015) Ab Initio Molecular Dynamics Using Recursive, Spatially Separated, Overlapping Model Subsystems Mixed within an ONIOM-Based Fragmentation Energy Extrapolation Technique. Journal of Chemical Theory and Computation. 11: 3978-3991
Phatak P, Venderley J, Debrota J, et al. (2015) Active Site Dynamical Effects in the Hydrogen Transfer Rate-limiting Step in the Catalysis of Linoleic Acid by Soybean Lipoxygenase-1 (SLO-1): Primary and Secondary Isotope Contributions. The Journal of Physical Chemistry. B
Li J, Li X, Iyengar SS. (2014) Vibrational Properties of Hydrogen-Bonded Systems Using the Multireference Generalization to the "On-the-Fly" Electronic Structure within Quantum Wavepacket ab Initio Molecular Dynamics (QWAIMD). Journal of Chemical Theory and Computation. 10: 2265-80
Li J, Li X, Iyengar SS. (2014) Vibrational properties of hydrogen-bonded systems using the multireference generalization to the "on-the-fly" electronic structure within quantum wavepacket ab initio molecular dynamics (QWAIMD) Journal of Chemical Theory and Computation. 10: 2265-2280
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