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

Theoretical study of electron transfer rates in the inverted region.Scientia Sinica Chimica.2011,41:1421-1429

Computational design of organic functional materials with large mobility.Chemical Society Reviews.2010,39:423-434

Mixed quantum-classical approaches to calculating charge transfer rate constants: applications to realistic systems.Acta Physico-Chimica Sinica.2010,26:1755-1760

Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene.Physical Review B.2009,79:115203

Charge transfer rates in organic semiconductors beyond first-order perturbation: From weak to strong coupling regimes.The Journal of Chemical Physics.2009,130:024704