Publications

Preprint: Variational quantum simulations of finite-temperature dynamical properties via thermofield dynamics C.-K. Lee, S.-X. Zhang, C.-Y. Hsieh, S. Zhang, and L. Shi. arXiv:2206.05571.

Axial H-bonding solvent controls inhomogeneous spectral broadening, while peripheral H-bonding solvent controls vibronic broadening: cresyl violet in methanol C. A. Myers, S.-Y. Lu, S. Shedge, A. Pyuskulyan, K. Donahoe, A. Khanna, L. Shi, and C. M Isborn. J. Phys. Chem. B 128 (2024) 5685.

Incorporating polarization and charge transfer into a point-charge model for water using machine learning B. Han, C. M. Isborn, and L. Shi. J. Phys. Chem. Lett. 14 (2023) 3869.

Molecular property prediction with photonic chip-based machine learning H. Zhang, J. W. Z. Lau, L. Wan, L. Shi, Y. Shi, H. Cai, X. Luo, G.-Q. Lo, C.-K. Lee, L. C. Kwek, and A. Q. Liu. Laser Photonics Rev. 17 (2023) 2200698.

Graph self-supervised learning for optoelectronic properties of organic semiconductors Z. Zhang, Q. Liu, S. Zhang, C.-Y. Hsieh, L. Shi, and C.-K. Lee. In the 2nd AI4Science Workshop at the 39th International Conference on Machine Learning (ICML 2022).

Epitope alteration by small molecules and applications in drug discovery B. Zhu, J. Yang, R. Van, F. Yang, Y. Yu, A. Yu, K. Ran, K. Yin, Y. Liang, X. Shen, W. Yin, S. H. Choi, Y. Lu, C. Wang, Y. Shao, R. Tanzi, L. Shi, C. Zhang, Y. Cheng, Z. Zhang, and C. Ran. Chem. Sci. 13 (2022) 8104.

Comparison of linear response theory, projected initial maximum overlap method, and molecular dynamics based vibronic spectra: the case of methylene blue A. Abou Taka, S.-Y. Lu, D. Gowland, T. J. Zuehlsdorf, H. H. Corzo, A. Pribram-Jones, L. Shi, H. P. Hratchian, and C. M. Isborn. J. Chem. Theory Comput. 18 (2022) 3039.

Variational quantum simulation of chemical dynamics with quantum computers C.-K. Lee, C.-Y. Hsieh, S. Zhang, and L. Shi. J. Chem. Theory Comput. 18 (2022) 2105.

Simulating energy transfer in molecular systems with digital quantum computers C.-K. Lee, J. W. Z. Lau, L. Shi, and L. C. Kwek. J. Chem. Theory Comput. 18 (2022) 1347.

The influence of electronic polarization on nonlinear optical spectroscopy S.-Y. Lu, T. J. Zuehlsdorff, H. Hong, V. P. Aguirre, C. M. Isborn, and L. Shi. J. Phys. Chem. B 125 (2021) 12214.

Simulation of condensed-phase spectroscopy with near-term digital quantum computers C.-K. Lee, C.-Y. Hsieh, S. Zhang, and L. Shi. J. Chem. Theory Comput. 17 (2021) 7178.

β-amyloid peptides tailor switching behaviors of Donor-Acceptor Stenhouse Adducts C. Zheng, Y. Yu, K. Shi, B. Zhu, H. Zhou, S.-Q. Zhang, J. Yang, L. Shi, and C. Ran. Anal. Chem. 93 (2021) 9887.

Vibronic and environmental effects in simulations of optical spectroscopy T. J. Zuehlsdorff, S. V. Shedge, S.-Y. Lu, H. Hong, V. P. Aguirre, L. Shi, and C. M. Isborn. Annu. Rev. Phys. Chem. 72 (2021) 165.

Determining partial atomic charges for liquid water: assessing electronic structure and charge models B. Han, C. M. Isborn, and L. Shi. J. Chem. Theory Comput. 17 (2021) 889.

Transfer learning with graph neural networks for optoelectronic properties of conjugated oligomers C.-K. Lee, C. Lu, Y. Yu, Q. Sun, C.-Y. Hsieh, S. Zhang, Q. Liu, and L. Shi. J. Chem. Phys. 154 (2021) 024906.

Machine learning Frenkel Hamiltonian parameters to accelerate simulations of exciton dynamics A. Farahvash, C.-K. Lee, Q. Sun, L. Shi, and A. P. Willard. J. Chem. Phys. 153 (2020) 074111.

Nonlinear spectroscopy in the condensed phase: The role of Duschinsky rotations and third order cumulant contributions T. J. Zuehlsdorff, H. Hong, L. Shi, and C. M. Isborn. J. Chem. Phys. 153 (2020) 044127.

Deep learning for optoelectronic properties of organic semiconductors C. Lu, Q. Liu, Q. Sun, C.-Y. Hsieh, S. Zhang, L. Shi, and C.-K. Lee. J. Phys. Chem. C 124 (2020) 7048.

Influence of electronic polarization on the spectral density T. J. Zuehlsdorff, H. Hong, L. Shi, and C. M. Isborn. J. Phys. Chem. B 124 (2020) 531.

Terahertz-driven Stark spectroscopy of CdSe and CdSe−CdS core−shell quantum dots B. C. Pein, C. K. Lee, L. Shi, J. Shi, W. Chang, H. Y. Hwang, J. Scherer, I. Coropceanu, X. Zhao, X. Zhang, V. Bulovic, M. G. Bawendi, A. P. Willard, and K. A. Nelson. Nano Lett. 19 (2019) 8125.

Vibrational solvatochromism of the ester carbonyl vibration of PCBM in organic solutions Y. Yu, and L. Shi. J. Chem. Phys. 151 (2019) 064501.

Mid-IR spectroscopy of supercritical water: from dilute gas to dense fluid N. J. Hestand, S. E. Strong, L. Shi, and J. L. Skinner. J. Chem. Phys. 150 (2019) 054505.

Modeling the influence of correlated molecular disorder on the dynamics of excitons in organic molecular semiconductors C. K. Lee, L. Shi, and A. P. Willard. J. Phys. Chem. C 123 (2019) 306.

Modeling the effects of molecular disorder on the properties of Frenkel excitons in organic molecular semiconductors L. Shi, and A. P. Willard. J. Chem. Phys. 149 (2018) 094110.

Percolation in supercritical water: Do the Widom and percolation lines coincide? S. E. Strong, L. Shi, and J. L. Skinner. J. Chem. Phys. 149 (2018) 084504.

The enhancement of interfacial exciton dissociation by energetic disorder is a nonequilibrium effect L. Shi, C. K. Lee, and A. P Willard. ACS Cent. Sci. 3 (2017) 1262.

A model of charge-transfer excitons: diffusion, spin dynamics, and magnetic field effeects. C. K. Lee, L. Shi, and A. P. Willard. J. Phys. Chem. Lett. 7 (2016) 2246.

Heavy snow: IR spectroscopy of isotope mixed crystalline water ice. A. Wong, L. Shi, R. Auchettl, D. McNaughton, D. R. T. Appadoo, and E. G. Robertson. Phys. Chem. Chem. Phys. 18 (2016) 4978.

Two-dimensional infrared spectroscopy of neat ice Ih. L. Shi, J. L. Skinner, and T. L. C. Jansen. Phys. Chem. Chem. Phys. 18 (2016) 3772.

Nanoscale transport of charge-transfer states in organic donor-acceptor blends. P. B. Deotare, W. Chang, E. Hontz, D. N. Congreve, L. Shi, P. D. Reusswig, B. Modtland, M. E. Bahlke, C. K. Lee, A. P. Willard, V. Bulovic, T. Van Voorhis, and M. A. Baldo. Nat. Mater. 14 (2015) 1130.

Mixed quantum/classical approach to OH-stretch inelastic incoherent neutron scattering spectroscopy for ambient and supercooled liquid water and ice Ih. L. Shi, and J. L. Skinner. J. Chem. Phys. 143 (2015) 014503.

Reparametrized E3B (explicit three-body) water model using the TIP4P/2005 model as a reference. C. J. Tainter, L. Shi, and J. L. Skinner. J. Chem. Theory Comput. 11 (2015) 2268.

Dielectric constant and low-frequency infrared spectra for liquid water and ice Ih within the E3B model. L. Shi, Y. Ni, S. E. P. Drews, and J. L. Skinner. J. Chem. Phys. 141 (2014) 084508.

Resonant vibrational energy transfer in ice Ih. L. Shi, F. Li, and J. L. Skinner. J. Chem. Phys. 140 (2014). 244503.

Structure and OH-stretch spectroscopy of low- and high-density amorphous ices. C. J. Tainter, L. Shi, and J. L. Skinner. J. Chem. Phys. 140 (2014) 134503.

Proton disorder in ice Ih and inhomogeneous broadening in two-dimensional infrared spectroscopy. L. Shi, and J. L. Skinner. J. Phys. Chem. B 117 (2013) 15536.

Robustness of frequency, transition dipole, and coupling maps for water vibrational spectroscopy. S. M. Gruenbaum, C. J. Tainter, L. Shi, Y. Ni, and J. L. Skinner. J. Chem. Theory Comput. 9 (2013) 3109.

Hydrogen bonding and OH-stretch spectroscopy in water: hexamer (cage), liquid surface, liquid, and ice. C. J. Tainter, Y. Ni, L. Shi, and J. L. Skinner. J. Phys. Chem. Lett. 4 (2013) 12.

Interpretation of IR and Raman line shapes for H₂O and D₂O ice Ih. L. Shi, S. M. Gruenbaum, J. L. Skinner. J. Phys. Chem. B 116 (2012) 13821.