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“Electronic Structure of Two-Dimensional π-Conjugated Covalent Organic Frameworks”, Chemistry of Materials, 2019.
, “Why Can High Charge-Carrier Mobilities be Achieved Along π-Conjugated Polymer Chains with Alternating Donor-Acceptor Moieties?”, Advanced Theory and Simulations, vol. 13, no. 7, p. 1800016, 2018.
, “A New Design Strategy for Efficient Thermally Activated Delayed Fluorescence Organic Emitters: From Twisted to Planar Structures”, Advanced Materials, no. 46, p. 1702767, 2017.
, “Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach”, Journal of Chemical Theory and Computation, vol. 12, no. 6, pp. 2906 - 2916, 2016.
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