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Junjie Li - Publications

Affiliations: 
2017 Indiana University, Bloomington, Bloomington, IN, United States 
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7 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2017 Haycraft C, Li J, Iyengar SS. 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. PMID 28362491 DOI: 10.1021/Acs.Jctc.6B01107  0.518
2016 Li J, Pacheco AB, Raghavachari K, Iyengar SS. A Grotthuss-like proton shuttle in the anomalous C2H3(+) carbocation: energetic and vibrational properties for isotopologues. Physical Chemistry Chemical Physics : Pccp. PMID 27735000 DOI: 10.1039/C6Cp04450F  0.654
2016 Li J, Haycraft C, Iyengar SS. Hybrid extended Lagrangian, post-Hartree-Fock Born-Oppenheimer ab initio molecular dynamics using fragment-based electronic structure. Journal of Chemical Theory and Computation. PMID 27163283 DOI: 10.1021/Acs.Jctc.6B00001  0.504
2015 Li J, Iyengar SS. 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. PMID 26575894 DOI: 10.1021/Acs.Jctc.5B00433  0.48
2015 Phatak P, Venderley J, Debrota J, Li J, Iyengar SS. 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. PMID 26079999 DOI: 10.1021/Acs.Jpcb.5B02385  0.477
2014 Li J, Li X, Iyengar SS. 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. PMID 26580749 DOI: 10.1021/Ct5002347  0.616
2014 Li J, Li X, Iyengar SS. 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. DOI: 10.1021/ct5002347  0.61
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