| Nanoscale transport of charge-transfer states in organic donor-acceptor blends PB Deotare, W Chang, E Hontz, DN Congreve, L Shi, PD Reusswig, ... Nature materials 14 (11), 1130–1134, 2015 | 202 | 2015 |
| Robustness of frequency, transition dipole, and coupling maps for water vibrational spectroscopy SM Gruenbaum, CJ Tainter, L Shi, Y Ni, JL Skinner Journal of Chemical Theory and Computation 9 (7), 3109-3117, 2013 | 118 | 2013 |
| Hydrogen bonding and OH-stretch spectroscopy in water: Hexamer (cage), liquid surface, liquid, and ice CJ Tainter, Y Ni, LA Shi, JL Skinner The Journal of Physical Chemistry Letters 4 (1), 12-17, 2013 | 115 | 2013 |
| Interpretation of IR and Raman Line Shapes for H2O and D2O Ice Ih L Shi, SM Gruenbaum, JL Skinner The Journal of Physical Chemistry B 116 (47), 13821-13830, 2012 | 108 | 2012 |
| The enhancement of interfacial exciton dissociation by energetic disorder is a nonequilibrium effect L Shi, CK Lee, AP Willard ACS central science 3 (12), 1262-1270, 2017 | 63 | 2017 |
| Reparametrized E3B (Explicit Three-Body) Water Model Using the TIP4P/2005 Model as a Reference CJ Tainter, L Shi, JL Skinner J. Chem. Theory Comput. 11 (5), 2268-2277, 2015 | 56 | 2015 |
| Vibronic and Environmental Effects in Simulations of Optical Spectroscopy CMI T. J. Zuehlsdorff, S. V. Shedge, S.-Y. Lu, H. Hong, V. P. Aguirre, L. Shi Annual Review of Physical Chemistry 72, 165-188, 2021 | 51 | 2021 |
| Deep learning for optoelectronic properties of organic semiconductors C Lu, Q Liu, Q Sun, CY Hsieh, S Zhang, L Shi, CK Lee The Journal of Physical Chemistry C 124 (13), 7048-7060, 2020 | 46 | 2020 |
| Structure and OH-stretch spectroscopy of low-and high-density amorphous ices CJ Tainter, L Shi, JL Skinner The Journal of chemical physics 140 (13), 2014 | 38 | 2014 |
| Transfer learning with graph neural networks for optoelectronic properties of conjugated oligomers CK Lee, C Lu, Y Yu, Q Sun, CY Hsieh, S Zhang, Q Liu, L Shi The Journal of Chemical Physics 154 (2), 2021 | 37 | 2021 |
| Nonlinear spectroscopy in the condensed phase: The role of Duschinsky rotations and third order cumulant contributions TJ Zuehlsdorff, H Hong, L Shi, CM Isborn The Journal of Chemical Physics 153, 044127, 2020 | 36 | 2020 |
| Machine learning Frenkel Hamiltonian parameters to accelerate simulations of exciton dynamics A Farahvash, CK Lee, Q Sun, L Shi, AP Willard The Journal of Chemical Physics 153 (7), 2020 | 34 | 2020 |
| Percolation in supercritical water: Do the Widom and percolation lines coincide? SE Strong, L Shi, JL Skinner The Journal of chemical physics 149 (8), 2018 | 31 | 2018 |
| Dielectric constant and low-frequency infrared spectra for liquid water and ice Ih within the E3B model L Shi, Y Ni, SEP Drews, JL Skinner The Journal of Chemical Physics 141 (8), 2014 | 31 | 2014 |
| Heavy Snow: IR spectroscopy of isotope mixed crystalline water ice A Wong, L Shi, R Auchettl, D McNaughton, DR Appadoo, EG Robertson Physical Chemistry Chemical Physics 18 (6), 4978-4993, 2016 | 29 | 2016 |
| The Influence of Electronic Polarization on the Spectral Density TJ Zuehlsdorff, H Hong, L Shi, CM Isborn The Journal of Physical Chemistry B 124, 531-543, 2020 | 26 | 2020 |
| Two-dimensional infrared spectroscopy of neat ice Ih L Shi, JL Skinner, TLC Jansen Physical Chemistry Chemical Physics 18 (5), 3772-3779, 2016 | 26 | 2016 |
| Proton disorder in ice Ih and inhomogeneous broadening in two-dimensional infrared spectroscopy L Shi, JL Skinner The Journal of Physical Chemistry B 117 (49), 15536-15544, 2013 | 25 | 2013 |
| Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models B Han, CM Isborn, L Shi Journal of Chemical Theory and Computation 17 (2), 889-901, 2021 | 24 | 2021 |
| Terahertz-driven stark spectroscopy of CdSe and CdSe–CdS core–shell quantum dots BC Pein, CK Lee, L Shi, JJ Shi, W Chang, HY Hwang, J Scherer, ... Nano Letters 19 (11), 8125-8131, 2019 | 24 | 2019 |
