The lowest-energy charge-transfer state and its role in charge separation in organic photovoltaics.Physical Chemistry Chemical Physics.2016,18:17546-17556

Do 'hot' charge-transfer excitons promote free carrier generation in organic photovoltaics.The Journal of Physical Chemistry C.2015,119:15028-15035

Theoretical comparative studies on transport properties of pentacene, pentathienoacene and 6.13-dichloropentacene.Journal of Computational Chemistry.2015,36:891-900

Crystal structure versus charge transport in organic single crystals of [1]benzothieno[3,2-b][1]benzothiophene derivatives from a multiscale theoretical study.Journal of Materials Chemistry C.2014,2:1447-1456

Crystal packing and charge transport in single crystals of chrysene derivatives: Impact of halogenation.Science China Chemistry.2013,56:210-221

Influence of lattice dynamics on charge transport in dianthra[2,3-b:2’,3’-f]-thieno[3,2-b]thiophene organic crystal from a theoretical study.Physical Chemistry Chemical Physics.2012,14:9451-9459

Phase dependence of hole mobilities in dibenzo-tetrathiafulvalene crystal: A first-principles study.Organic Electronics.2012,13:1229-1236

Influences of molecular packing on the charge mobility of organic semiconductors: from quantum charge transfer rate theory beyond the first-order perturbation.Physical Chemistry Chemical Physics.2011,13:9736-9746

Modeling of charge transport in polycrystalline sexithiophene from quantum charge transfer rate theory beyond the first-order perturbation.Organic Electronics.2011,12:2198-2206

Stationary phase approximation of electron transfer rate constants for the spin-boson model with Debye spectral density.Computational and Theoretical Chemistry.2011,967:226-230