S Giannini, J Blumberger, Charge Transport in Organic Semiconductors: The Perspective from Nonadiabatic Molecular Dynamics, ACR 55, 819 (2022) – doi
H Li, J L Bredas, Developing molecular-level models for organic field-effect transistors, National Science Review 8, nwaa167 (2021)
Z Shuai, W Li, J Ren, Y Jiang, H Geng, Applying Marcus theory to describe the carrier transports in organic semiconductors: Limitations and beyond, JCP 153, 080902 (2020)
T Nematiaram, A Troisi, Modeling charge transport in high-mobility molecular semiconductors: Balancing electronic structure and quantum dynamics methods with the help of experiments, JCP 152, 190902 (2020) – doi
Y Jiang, H Geng, W Li, Z Shuai, Understanding Carrier Transport in Organic Semiconductors: Computation of Charge Mobility Considering Quantum Nuclear Tunneling and Delocalization Effects, JCTC 15, 1477 (2019) – doi
T Chu, Y Liu, A theoretical approach for simulations of anisotropic charge carrier mobility in organic single crystal semiconductors, Organic Electronics 53, 165 (2018)
D Andrienko, Multiscale Concepts in Simulations of Organic Semiconductors, in Handbook of Materials Modeling, ed W Andreoni, S Yip (Springer, 2018)
H Oberhofer, K Reuter, J Blumberger, Charge Transport in Molecular Materials: An Assessment of Computational Methods, CR 117, 10319 (2017) – doi
Y Li, V Coropceanu, J L Bredas, Charge Transport in Crystalline Organic Semiconductors, in The WSPC Reference on Organic Electronics, ed J L Bredas, S R Marder (WSPC, 2016) – doi
D Andrienko, Simulations of Morphology and Charge Transport in Supramolecular Organic Materials, in Supramolecular Materials for Opto-Electronics, ed N Koch, p309 (RSC, 2015)
M Mladenovic, N Vukmirovic, Charge Carrier Localization and Transport in Organic Semiconductors: Insights from Atomistic Multiscale Simulations, AFM 25, 1915 (2015)
Z Shuai, H Geng, W Xu, Y Liao, J Andre, From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation, CSR 43, 2662 (2014)
F Ortmann, F Bechstedt, K Hannewald, Charge transport in organic crystals: Theory and modelling, PSSB 248, 511 (2011)
A Troisi, Charge transport in high mobility molecular semiconductors: classical models and new theories, CSR 40, 2347 (2011)
A Troisi, Theories of the charge transport mechanism in ordered organic semiconductors, Adv Polym Sci 223, 259 (2010)
J Nelson, J J Kwiatkowski, J Kirkpatrick, J M Frost, Modeling Charge Transport in Organic Photovoltaic Materials, ACR 42, 1768 (2009)
Z Knepp, L Fredin, Real Temperature Model of Dynamic Disorder in Molecular Crystals, JPCA 126, 3265 (2022)
S Hutsch, M Panhans, F Ortmann, Charge carrier mobilities of organic semiconductors: ab initio simulations with mode-specific treatment of molecular vibrations, NCM 8, 228 (2022) – doi
S Kaiser, T Neumann, F Symalla, T Schloder, A Fediai, P Friederich, W Wenzel, De Novo Calculation of the Charge Carrier Mobility in Amorphous Small Molecule Organic Semiconductors, Frontiers in Chemistry 9, 801589 (2021)
A Landi, A Peluso, A Troisi, Quantitative Prediction of the Electro-Mechanical Response in Organic Crystals, AM 33, 2008049 (2021)
T Nematiaram, D Padula, A Landi, A Troisi, On the Largest Possible Mobility of Molecular Semiconductors and How to Achieve It, AFM 30, 2001906 (2020) – doi
S Giannini, O Ziogos, A Carof, M Ellis, J Blumberger, Flickering Polarons Extending over Ten Nanometres Mediate Charge Transport in High-Mobility Organic Crystals, ATS 3, 2000093 (2020) – mov
S Fratini, S Ciuchi, Dynamical localization corrections to band transport, Phys Rev Res 2, 013001 (2020)
H Ishii, N Kobayashi, K Hirose, Carrier transport calculations of organic semiconductors with static and dynamic disorder, Japan J Appl Phys 58, 110501 (2019)
S Giannini, A Carof, M Ellis, H Yang, O G Ziogos, S Ghosh, J Blumberger, Quantum localization and delocalization of charge carriers in organic semiconducting crystals, Nat Commun 10, 3843 (2019) – doi, rev
S Fratini, S Ciuchi, D Mayou, G de Laissardiere, A Troisi, A map of high-mobility molecular semiconductors, NM 16, 998 (2017)
P Friederich, V Gomez, C Sprau, V Meded, T Strunk, M Jenne, A Magri, F Symalla, A Colsmann, M Ruben, W Wenzel, Rational In Silico Design of an Organic Semiconductor with Improved Electron Mobility, AM 29, 1703505 (2017)
C Schober, K Reuter, H Oberhofer, Virtual Screening for High Carrier Mobility in Organic Semiconductors, JPCL 7, 3973 (2016) – doi
J Park, K Lee, Y Choi, J Kim, D Jeong, Y Kwon, J Park, H Ahn, J Park, H Lee, J Shin, The prediction of hole mobility in organic semiconductors and its calibration based on the grain-boundary effect, PCCP 18, 21371 (2016)
I Yavuz, S A Lopez, J B Linc, K N Houk, Quantitative prediction of morphology and electron transport in crystal and disordered organic semiconductors, JMCC 4, 11238 (2016) – doi
P Friederich, F Symalla, V Meded, T Neumann, W Wenzel, Ab Initio Treatment of Disorder Effects in Amorphous Organic Materials: Toward Parameter Free Materials Simulation, JCTC 10, 3720 (2014)
P Kordt, O Stenzel, B Baumeier, V Schmidt, D Andrienko, Parametrization of Extended Gaussian Disorder Models from Microscopic Charge Transport Simulations, JCTC 10, 2508 (2014)
C Poelking, E Cho, A Malafeev, V Ivanov, K Kremer, C Risko, J L Bredas, D Andrienko, Characterization of Charge-Carrier Transport in Semicrystalline Polymers: Electronic Couplings, Site Energies, and Charge-Carrier Dynamics in Poly(bithiophene-alt-thienothiophene) [PBTTT], JPCC 117, 1633 (2013)
J Xi, M Long, L Tang, D Wang, Z Shuai, First-principles prediction of charge mobility in carbon and organic nanomaterials, Nanoscale 4, 4348 (2012) – R
Z Shuai, L Wang, Q Li, Evaluation of charge mobility in organic materials: from localized to delocalized descriptions at a first-principles level, AM 23, 1145 (2011)
V Ruhle, A Lukyanov, F May, M Schrader, T Vehoff, J Kirkpatrick, B Baumeier, D Andrienko, Microscopic simulations of charge transport in disordered organic semiconductors, JCTC 7, 3335 (2011)
L Viani, Y Olivier, S Athanasopoulos, D A da Silva Filho, J Hulliger, J L Bredas, J Gierschner, J Cornil, Theoretical characterization of charge transport in one-dimensional collinear arrays of organic conjugated molecules, ChemPhysChem 11, 1062 (2010)
J A Letizia, J Rivnay, A Facchetti, M A Ratner, T J Marks, Variable temperature mobility analysis of n-channel, p-channel, and ambipolar organic field-effect transistors, AFM 20, 50 (2010)
A Lukyanov, D Andrienko, Extracting nondispersive charge carrier mobilities of organic semiconductors from simulations of small systems, PRB 82, 193202 (2010)
L Zhu, E Kim, Y Yi, E Ahmed, S A Jenekhe, V Coropceanu, J L Bredas, Charge-transport properties of the tetraphenylbis(indolo[1,2-a])quinoline and 5,7-diphenylindolo[1,2-a]quinoline crystals, JPCC 114, 20401 (2010)
N Vukmirovic, L Wang, Carrier heating in disordered conjugated polymers in electric field, PRB 81, 035210 (2010)
J J Kwiatkowski, J Nelson, H Li, J L Bredas, W Wenzel, C Lennartz, Simulating charge transport in tris(8-hydroxyquinoline) aluminium (Alq3), PCCP 10, 1852 (2008)
S Athanasopoulos, J Kirkpatrick, D Martinez, J M Frost, C M Foden, A B Walker, J Nelson, Predictive study of charge transport in disordered semiconducting polymers, Nano Lett 7, 1785 (2007)
J Kirkpatrick, V Marcon, J Nelson, K Kremer, D Andrienko, Charge mobility of discotic mesophases: a multiscale quantum and classical study, PRL 98, 227402 (2007)
X Yang, Q Li, Z Shuai, Theoretical modelling of carrier transports in molecular semiconductors: molecular design of triphenylamine dimer systems, Nanotechnology 18, 424029 (2007)
W Q Deng, W A Goddard, Predictions of hole mobilities in oligoacene organic semiconductors from quantum mechanical calculations, JPCB 108, 8614 (2004)
S T Hoffmann, F Jaiser, A Hayer, H Bassler, T Unger, S Athanasopoulos, D Neher, A Kohler, How Do Disorder, Reorganization, and Localization Influence the Hole Mobility in Conjugated Copolymers?, JACS 135, 1772 (2013)
V Lemaur et al, Charge transport properties in discotic liquid crystals: a quantum-chemical insight into structure-property relationships, JACS 126, 3271 (2004)