2022

Grain Engineering for Improved Charge Carrier Transport in Two-Dimensional Lead-Free Perovskite Field-Effect Transistors
S. Wang, S. Frisch, H. Zhang, O. Yildiz, M. Mandal, N. Ugur, B. Jeong, C. Ramanan, D. Andrienko, H. Wang, M. Bonn, P. W. M. Blom, M. Kivala, W. Pisula, T. Marszalek
Materials Horizons, accepted, 2022,

Virtual screening for organic solar cells and light emitting diodes
N. C. Forero-Martinez, K.-H. Lin, K. Kremer, D. Andrienko
Advanced Science, 2200825, 2022, [pdf] [doi] [abstract]

The influence of impurities on the charge carrier mobility of small molecule organic semiconductors
P. Friederich, A. Fediai, J. Li, A. Mondal, N. B. Kotadiya, F. Symalla, G.-J. A. H. Wetzelaer, D. Andrienko, X. Blase, D. Beljonne, P. W. M. Blom, J.-L. Bredas, W. Wenzel
submitted, 2022,

Reduced bimolecular charge recombination in efficient organic solar cells comprising non-fullerene acceptors
Y. Wu, Y. Li, B. van der Zee, W. Liu, A. Markina, H. Fan, H. Yang, C. Cui, Y. Li, P. W. M. Blom, D. Andrienko, G.-J. A. H. Wetzelaer
submitted, 2022,

Spatially resolved fluorescence of caesium lead halide perovskite supercrystals reveals quasi-atomic behavior of nanocrystals
D. Lapkin, C. Kirsch, J. Hiller, D. Andrienko, D. Assalauova, K. Braun, J. Carnis, Y. Y. Kim, M. Mandal, A. Maier, A. J. Meixner, N. Mukharamova, M. Scheele, F. Schreiber, M. Sprung, J. Wahl, S. Westendorf, I. A. Zaluzhnyy, I. A. Vartanyants
Nature Communications, 13, 2022, [pdf] [doi]

Elimination of Charge-Carrier Trapping by Molecular Design
O. Sachnik, X. Tan, C. Haese, N. Kinaret, K.-H. Lin, D. Andrienko, R. Graf, G.-J. A.H. Wetzelaer, J. J. Michels, Paul W.M. Blom
submitted, 2022,

Tuning Interfacial Charge Transfer in Atomically Precise Nanographene-Graphene Heterostructures by Engineering van der Waals Interactions
X. Yu, Sh. Fu, M. Mandal, X. Yao, Zh. Liu, W. Zheng, P. Samorì, A. Narita, K. Muellen, D. Andrienko, M. Bonn, H. Wang
J. Chem. Phys., 156, 2022, [pdf] [doi] [abstract]

Open-circuit voltage of organic solar cells: morphology makes the difference
C. Poelking, J. Benduhn, D. Spoltore, M. Schwarze, K. Leo, S. Roland, F. Piersimoni, D. Neher, K. Vandewal, D. Andrienko
submitted, 2022, [abstract]

Improvement of Photophysical Properties of CsPbBr3 and Mn2+:CsPb(BrCl)3 Perovskite Nanocrystals by Sr2+ Doping for White Light-Emitting Diodes
H. Yuce, M. Mandal, Y. Yalcinkaya, D. Andrienko, M. Demir
J. Phys. Chem. C, 126, 11277-11284, 2022, [pdf] [doi] [abstract]

Quantum Efficiency Enhancement of Lead-Halide Perovskite Nanocrystal LEDs by Organic Lithium Salt Treatment
T. Naujoks, R. Jayabalan, Ch. Kirsch, F. Zu, M. Mandal, J. Wahl, M. Waibel, A. Opitz, N. Koch, D. Andrienko, M. Scheele, W. Bruetting
ACS Appl. Mater. Interfaces, 14, 28985-28996, 2022, [pdf] [doi] [abstract]

Efficient and stable perovskite-silicon tandem solar cells through contact displacement by MgF
J. Liu, M. De Bastiani, E. Aydin, G. T. Harrison, Y. Gao, R. R. Pradhan, M. K. Eswaran, M. Mandal, W. Yan, A. Seitkhan, M. Babics, A. S. Subbiah, E. Ugur, F. Xu, L. Xu, M. Wang, A. ur Rehman, A. Razzaq, J. Kang, R. Azmi, A. A. Said, F. H. Isikgor, T. G. Allen, D. Andrienko, U. Schwingenschloegl, F. Laquai, S. De Wolf
Science, 377, 302-306, 2022, [pdf] [doi] [abstract]

Benchmarking coarse-grained models of organic semiconductors via deep backmapping
M. Stieffenhofer, C. Scherer, F. May, D. Andrienko
Frontiers in Chemistry, accepted, 2022, [abstract]

2021

Molecular Library of OLED Host Materials - Evaluating the Multiscale Simulation Workflow
A. Mondal, L. Paterson, J. Cho, K.-H. Lin, B. van der Zee, G.-J. A. H. Wetzelaer, A. Stankevych, A. Vakhnin, J.-J. Kim, A. Kadashchuk, P. W. M. Blom, F. May, D. Andrienko
Chem. Phys. Rev., 2, 031304, 2021, [pdf] [doi] [abstract]

Intrinsic efficiency limits in low-bandgap non-fullerene acceptor organic solar cells
S. Karuthedath, J. Gorenflot, Y. Firdaus N. Chaturvedi, C. S. P. De Castro, G. T. Harrison, J. I. Khan, A. Markina, A. H. Balawi, T. A. D. Pena, W. Liu, R.-Z. Liang, A. Sharma, S. H. K. Paleti, W. Zhang, Y. Lin, E. Alarousu, D. H. Anjum, P. M. Beaujuge, S. De Wolf, I. McCulloch, T. D. Anthopoulos, D. Baran, D. Andrienko, F. Laquai
Nature Materials, 20, 378-384, 2021, [pdf] [doi] [abstract]

Computing Inelastic Neutron Scattering Spectra from Molecular Dynamics Trajectories
T. Harrelson, M. Dettmann, C. Scherer, D. Andrienko, A. Moule, R. Faller
Scientific Reports, 11, 7938, 2021, [pdf] [doi] [abstract]

Density of states of OLED hosts from thermally stimulated luminescence
A. Stankevych, A. Vakhnin, D. Andrienko, L. Paterson, J. Genoe, I. I. Fishchuk, H. Baessler, A. Koehler, A. Kadashchuk
Phys. Rev. Appl., 15, 044050, 2021, [pdf] [doi] [abstract]

Ultra-Coarse-Graining of Homopolymers in Inhomogeneous Systems
F. Berressem, C. Scherer, D. Andrienko, A. Nikoubashman
J. Phys. Condens. Matter, 33, 254002, 2021, [pdf] [doi] [abstract]

Tuning single-molecule conductance by controlled electric field-induced trans-to-cis isomerisation
C.S. Quintans, D. Andrienko, K. F. Domke, D. Aravena, S. Koo, I. Diez- Perez, A. C. Aragones
Applied Sciences, 11, 3317, 2021, [pdf] [doi] [abstract]

N-Doping improves charge transport and morphology in the organic non-fullerene acceptor O-IDTBR
A. F. Paterson, R. Li, A. Markina, L. Tsetseris, S. MacPhee, H. Faber, A.-H. Emwas, J. Panidi, H. Bristow, A. Wadsworth, D. Baran, D. Andrienko, M. Heeney, I. McCulloch, T. D. Anthopoulos
J. Mater. Chem. C, 9, 4486, 2021, [pdf] [doi] [abstract]

Impact of Acceptor Quadrupole Moment on Charge Generation and Recombination in Blends of IDT-Based Non-Fullerene Acceptors with PCE10 as Donor Polymer
J. I. Khan, M. A. Alamoudi, N. Chaturvedi, R. S. Ashraf, M. N. Nabi, A. Markina, W. Liu, T. A. Dela Pena, W. Zhang, W. Alsufyani, D. Andrienko, I. McCulloch, F. Laquai
Adv. Energy Mater., 2100839, 2021, [pdf] [doi] [abstract]

Glass transition temperature prediction of disordered molecular solids
K.-H. Lin, L. Paterson, F. May, D. Andrienko
npj Computational Materials, 7, 2021, [pdf] [doi] [abstract]

Virtual screening of TADF emitters for single-layer OLEDs
K.-H. Lin, G.-J. A. H. Wetzelaer, P. W. M. Blom, D. Andrienko
Frontiers in Chemistry, 9, 2021, [pdf] [doi] [abstract]

Chemical design rules for non-fullerene acceptors in organic solar cells
A. Markina, K.-H. Lin, W. Liu, C. Poelking, Y. Firdaus, D. R. Villalva, J. I. Khan, S. H. K. Paleti, G. T. Harrison, J. Gorenflot, W. Zhang, S. De Wolf, I. McCulloch, T. D. Anthopoulos, D. Baran, F. Laquai, D. Andrienko
Adv. Energy Mater., 2102363, 2-11, 2021, [pdf] [doi] [abstract]

Porphyrin-functionalization of CsPbBrI2/SiO2 core-shell nanocrystals enhances the stability and efficiency in electroluminescent devices
J. Wahl, M. Engelmayer, M. Mandal, T. Naujoks, P. Haizmann, A. Maier, H. Peisert, D. Andrienko, W. Bruetting, M. Scheele
Adv. Optical Mater., 2101945, 2021, [pdf] [doi] [abstract]

Reduced Intrinsic Non-Radiative Losses Allow Room-Temperature Triplet Emission from Purely Organic Emitters
Y. Li, L. Jiang, W. Liu, S. Xu, T.-Y. Li, F. Fries, O. Zeika, Y. Zou, C. Ramanan, S. Lenk, R. Scholz, D. Andrienko, X. Feng, K. Leo, S. Reineke
Advanced Materials, 2101844, 2021, [pdf] [doi] [abstract]

2020

Kernel-based machine learning for efficient simulations of molecular liquids
C. Scherer, R. Scheid, D. Andrienko, T. Bereau
J. Chem. Theory Comput., 16, 3194-3204, 2020, [pdf] [doi] [abstract]

Barrierless Free Charge Generation in the High-Performance PM6:Y6 Bulk Heterojunction Non-Fullerene Solar Cell
L. Perdigon-Toro, H. Zhang, A. Markina, J. Yuan, C. M. Wolff, M. Stolterfoht, Y. Zou, F. Gao, D. Andrienko, S. Shoaee, D. Neher
Advanced Materials, 32, 1906763, 2020, [pdf] [doi] [abstract]

Computer aided design of stable and efficient OLEDs
L. Paterson, F. May, D. Andrienko
J. Appl. Phys., 128, 160901, 2020, [pdf] [doi] [abstract]

Molecular origin of balanced bipolar transport in neat layers of the emitter CzDBA
W. Liu, N. B. Kotadiya, P. W. M. Blom, G.-J. A. H. Wetzelaer, D. Andrienko
Adv. Mater. Technol., 2000120, 2020, [pdf] [doi] [abstract]

Long-range exciton diffusion in molecular non-fullerene acceptors
Y. Firdaus, V. M. Le Corre, S. Karuthedath, W. Liu, A. Markina, W. Huang, S. Chattopadhyay, M. M. Nahid, M. I. Nugraha, Y. Lin, A. Seitkhan, A. Basu, W. Zhang, I. McCulloch, H. Ade, J. Labram, F. Laquai, D. Andrienko, L. J. A. Koster, T. D. Anthopoulos
Nature Communications, 11, 5220, 2020, [pdf] [doi] [abstract]

Charge Photogeneration in Non-Fullerene Organic Solar Cells: Influence of Excess Energy and Electrostatic Interactions
M. Saladina, P. S. Marques, A. Markina, S. Karuthedath, C. Woepke, C. Goehler, Y. Chen, M. Allain, P. Blanchard, C. Cabanetos, D. Andrienko, F. Laquai, J. Gorenflot, C. Deibel
Adv. Funct. Mater., 31, 2007479, 2020, [pdf] [doi] [abstract]

Solid-State Electron Affinity Analysis of Amorphous Fluorinated Polymer Electret
S. Kim, A. Melnyk, D. Andrienko, Y. Suzuki
J. Phys. Chem. B, 124, 10507-10513, 2020, [pdf] [doi] [abstract]

2019

Impact of molecular quadrupole moments on the energy levels at organic heterojunctions
M. Schwarze, K. Schellhammer, Ch. Gaul, K. Ortstein, M. Lau, G. Cuniberti, C. Poelking, D. Andrienko, F. Ortmann, K. Leo
Nature Communications, 10, 2466, 2019, [pdf] [doi] [abstract]

Generic model for lamellar self-assembly in conjugated polymers: linking mesoscopic morphology and charge transport in P3HT
C. Greco, A. Melnyk, K. Kremer, D. Andrienko, K. Daoulas
Macromolecules, 52, 968-981, 2019, [pdf] [doi] [abstract]

Polaron spin dynamics in high-mobility polymeric semiconductors
S. Schott, U. Chopra, V. Lemaur, A. Melnyk, Y. Olivier, R. DiPietro, R. Carey, X. Jiao, C. Jellett, M. Little, A. Marks, C. McNeill, I. McCulloch, E. McNellis, D. Andrienko, D. Beljonne, J. Sinova, H. Sirringhaus
Nature Physics, 15, 814-822, 2019, [pdf] [doi] [abstract]

Self-organization and charge transport properties of selenium and tellurium analogues of polythiophene
Sh. Ye, L. Janasz, W. Zajaczkowski, J. G. Manion, A. Mondal, T. Marszalek, D. Andrienko, K. Muellen, W. Pisula, D. S. Seferos
Macromol. Rapid Commun., 1800596, 2019, [pdf] [doi] [abstract]

Direct and Energy-Transfer Mediated Charge Transfer State Formation and Recombination in Triangulene-Spacer-Perylenediimide Multichromophores: Lessons for Photovoltaic Applications
A. H. Balawi, S. Stappert, J. Gorenflot, C. Li, K. Muellen, D. Andrienko, F. Laquai
J. Phys. Chem. C, 123, 16602-16613, 2019, [pdf] [doi] [abstract]

Electron trapping in conjugated polymers
D. Abbaszadeh, A. Kunz, N. B. Kotadiya, A. Mondal, D. Andrienko, J. J. Michels, G.‐J. A. H. Wetzelaer, P. W. M. Blom
Chem. Mater., 31, 6380-6386, 2019, [pdf] [doi] [abstract]

A window to trap-free charge transport in organic semiconducting thin films
N. B. Kotadiya, A. Mondal, P. W. M. Blom, D. Andrienko, G.‐J. A. H. Wetzelaer
Nature Materials, 18, 1182-1186, 2019, [pdf] [doi] [abstract]

Perspectives of Unicoloured Phosphor-sensitised Fluorescence (UPSF)
L. Paterson, A. Mondal, P. Heimel, R. Lovrincic, F. May, C. Lennartz, D. Andrienko
Adv. Electron. Mater., 5, 1900646, 2019, [pdf] [doi] [abstract]

2018

Stark Effect of Hybrid Charge Transfer States at Planar ZnO/Organic Interfaces
U. Hoermann, S. Zeiske, F. Piersimoni, L. Hoffmann, R. Schlesinger, N. Koch, T. Riedl, D. Andrienko, D. Neher
Phys. Rev. B, 98, 155312, 2018, [pdf] [doi] [abstract]

Mechanistic study on the hydrolytic degradation of polyphosphates
K. Bauer, L. Liu, M. Wagner, D. Andrienko, F. Wurm
European Polymer Journal, 108, 286-294, 2018, [pdf] [doi] [abstract]

Rigorous characterization and predictive modelling of hole transport in amorphous organic semiconductors
N. B. Kotadiya, A. Mondal, S. Xiong, P. W. M. Blom, D. Andrienko, G.-J. A. H. Wetzelaer
Adv. Electron. Mater., 180366, 2018, [pdf] [doi] [abstract]

Alcohol- and water-tolerant living anionic polymerization of aziridines
T. Gleede, E. Rieger, L. Liu, C. Bakkali-Hassani, M. Wagner, S. Carlotti, D. Taton, D. Andrienko, F. Wurm
Macromolecules, 51, 5713-5719, 2018, [pdf] [doi] [abstract]

Unicolored phosphor-sensitized fluorescence for efficient and stable blue OLEDs
P. Heimel, A. Mondal, F. May, W. Kowalsky, C. Lennartz, D. Andrienko, R. Lovrincic
Nature Communications, 9, 4990, 2018, [pdf] [doi] [abstract]

Multiscale concepts in simulations of organic semiconductors
D. Andrienko
Handbook of Materials Modeling, 2018, [pdf] [doi] [abstract]

Polymerizing phostones: A fast way to in-chain poly(phosphonate)s with adjustable hydrophilicity
K. Bauer, L. Liu, D. Andrienko, M. Wagner, E. Macdonald, M. Shaver, F. Wurm
Macromolecules, 51, 1272-1279, 2018, [pdf] [doi] [abstract]

Efficiency-limiting Processes in Cyclopentadithiophene-bridged Donor-Acceptor-type Dyes for Solid-State Dye-sensitized Solar Cells
F. Hinkel, Y. Kim, Y. Zagraniarsky, F. Schluetter, D. Andrienko, K. Muellen, F. Laquai
J. Chem. Phys., 148, 044703, 2018, [pdf] [doi] [abstract]

Introduction to Liquid Crystals
D. Andrienko
J. Mol. Liq., 267, 520-541, 2018, [pdf] [doi] [abstract]

Understanding three-body contributions to coarse-grained force-fields
C. Scherer, D. Andrienko
Phys. Chem. Chem. Phys., 20, 22387-22394, 2018, [pdf] [doi] [abstract]

Universal strategy for Ohmic hole injection into organic semiconductors with high ionization energies
N. B. Kotadiya, H. Lu, A. Mondal, Y. Ie, D. Andrienko, P. W. M. Blom, G.-J. A. H. Wetzelaer
Nature Materials, 17, 329-334, 2018, [pdf] [doi] [abstract]

Impact of “Nonfullerene” Acceptor Core Structure on the Photophysics and Efficiency of Polymer Solar Cells
M. Alamoudi, J. Khan, Y. Firdaus, K. Wang, D. Andrienko, P. Beaujuge, F. Laquai
ACS Energy Letters, 3, 802-811, 2018, [pdf] [doi] [abstract]

2017

Influence of Orientation Mismatch on Charge Transport Across Grain Boundaries in Tri-isopropylsilylethynyl (TIPS) Pentacene Thin Films
F. Steiner, C. Poelking, D. Niedzialek, D. Andrienko, J. Nelson
Phys. Chem. Chem. Phys., 19, 10854-10862, 2017, [pdf] [doi] [abstract]

Charge transport in highly ordered organic nanofibrils: lessons from modelling
G. Gryn'ova, A. Nicolai, A. Prlj, P. Ollitrault, D. Andrienko, C. Corminboeuf
J. Mater. Chem. C, 5, 350-361, 2017, [pdf] [doi] [abstract]

Simulations of organic light emitting diodes
P. Kordt, P. Bobbert, R. Coehoorn, F. May, C. Lennartz, D. Andrienko
1, 473-522, 2017, [pdf] [doi]

The PCPDTBT Family: Correlations between Chemical Structure Polymorphism and Device Performance
F. Fischer, G. Schulz, D. Trefz, A. Melnyk, M. Brinkmann, D. Andrienko, S. Ludwigs
Macromolecules, 50, 1402-1414, 2017, [pdf] [doi] [abstract]

Macroscopic Structural Compositions of π-Conjugated Polymers: Combined Insights from Solid-State NMR and Molecular Dynamics Simulations
A. Melnyk, M. Junk, M. McGehee, B. Chmelka, M. R. Hansen, D. Andrienko
J. Phys. Chem. Lett., 2017, [pdf] [doi] [abstract]

A personal recollection: a tribute to Yuriy Reznikov
D. Andrienko
J. Mol. Liq., accepted, 2017, [pdf] [doi] [abstract]

Electrochemical TERS Elucidates Potential-Induced Molecular Reorientation of Adenine/Au(111)
N. M. Sabanes; T. Ohto; D. Andrienko; Y. Nagata; K. F. Domke
Angew. Chem. Int. Ed., 56, 9796-9801, 2017, [pdf] [doi] [abstract]

2016

Modeling of spatially correlated energetic disorder in organic semiconductors
P. Kordt, D. Andrienko
J. Chem. Theory Comput., 12, 36-40, 2016, [pdf] [doi]

Charge carrier photogeneration and extraction in polymer:fullerene bulk heterojunction organic solar cells
F. Laquai, D. Andrienko, C. Deibel, D. Neher
Adv. Polym. Sci., 272, 267-291, 2016, [pdf] [doi] [abstract]

Long-range embedding of molecular ions and excitations in a polarizable molecular environment
C. Poelking, D. Andrienko
J. Chem. Theory Comput., 12, 4516-4523, 2016, [pdf] [doi] [abstract]

Computational materials discovery in soft matter
T. Bereau, D. Andrienko, K. Kremer
APL Mat., 4, 053101, 2016, [pdf] [doi] [abstract]

Band structure engineering in organic semiconductors
M. Schwarze, W. Tress, B. Beyer, F. Gao, R. Scholz, C. Poelking, K. Ortstein, A. A. Guenther, D. Kasemann, D. Andrienko, K. Leo
Science, 352, 1446-1449, 2016, [pdf] [doi] [abstract]

Electrostatic phenomena in organic semiconductors: Fundamentals and implications for photovoltaics
G. D'Avino, L. Muccioli, F. Castet, C. Poelking, D. Andrienko, Z. Soos, J. Cornil, D. Beljonne
J. Phys. Condens. Matter, 28, 433002, 2016, [pdf] [doi] [abstract]

Comparison of systematic coarse-graining strategies for soluble conjugated polymers
C. Scherer, D. Andrienko
Eur. Phys. J. Spec. Top., 225, 1441-1461, 2016, [pdf] [doi] [abstract]

Finite-size scaling of charge carrier mobility in disordered organic semiconductors
P. Kordt, T. Speck, D. Andrienko
Phys. Rev. B, 94, 014208, 2016, [pdf] [doi] [abstract]

2015

Molecular scale simulation of hole mobility and current densities in amorphous tridecane
M. Unge, Ch. Toernkvist, P. Kordt, D. Andrienko
IEEE Conference Publications, 14-18, 2015, [pdf] [doi] [abstract]

Effect of mesoscale ordering on the density of states of polymeric semiconductors
P. Gemuenden, C. Poelking, K. Kremer, K. Daoulas, D. Andrienko
Macromol. Rapid Commun., 36, 1047, 2015, [pdf] [doi]

Transferable atomic multipole machine learning models for small organic molecules
T. Bereau, D. Andrienko, A. O. von Lilienfeld
J. Chem. Theory Comput., 11, 3225-3233, 2015, [pdf] [doi] [abstract]

Design Rules for Organic Donor-Acceptor Heterojunctions: Pathway for Charge Splitting and Detrapping
C. Poelking, D. Andrienko
J. Am. Chem. Soc., 137, 6320-6326, 2015, [pdf] [doi] [abstract]

Parameter-free continuous drift-diffusion models of amorphous organic semiconductors
P. Kordt, S. Stodtmann, A. Badinski, M. Al Helwi, C. Lennartz, D. Andrienko
Phys. Chem. Chem. Phys., 17, 22778-22783, 2015, [pdf] [doi]

Charge Carrier Dynamics in P3HT:PCBM Photovoltaic Blends
F. Laquai, R. Mauer, D. Andrienko, P. Blom
Macromol. Rapid Commun., 36, 1001-1025, 2015, [pdf] [doi]

Impact of Mesoscale Order on Open-Circuit Voltage in Organic Solar Cells
C. Poelking, M. Tietze, C. Elschner, S. Olthof, D. Hertel, B. Baumeier, F. Wuerthner, K. Meerholz, K. Leo, D. Andrienko
Nature Materials, 14, 434-439, 2015, [pdf] [doi] [abstract]

Modeling of organic light emitting diodes: from molecular to device properties
P. Kordt, J. M. van der Holst, M. Al Helwi, W. Kowalsky, F. May, A. Badinski, C. Lennartz, D. Andrienko
Adv. Funct. Mater., 25, 1955-1971, 2015, [pdf] [doi] [abstract]

Sub-ns Triplet State Formation by Non-Geminate Recombination in PSBTBT:PC70BM and PCPDTBT:PC60BM Organic Solar Cells
F. Etzold, I. A. Howard, N. Forler, A. Melnyk, D. Andrienko, M. R. Hansen, F. Laquai
Energy and Environmental Science, 8, 1511-1522, 2015, [pdf] [doi] [abstract]

2014

A general framework for consistent estimation of charge transport properties via random walks in random environments
O. Stenzel, C. Hirsch, V. Schmidt, T. Brereton, D. Kroese, B. Baumeier, D. Andrienko
Multiscale Model. Simul., 12, 1108-1134, 2014, [pdf] [doi]

Parametrization of extended Gaussian disorder models from microscopic charge transport simulations
P. Kordt, O. Stenzel, B. Baumeier, V. Schmidt, D. Andrienko
J. Chem. Theory Comput., 10, 2508-2513, 2014, [pdf] [doi] [abstract]

Efficient simulation of Markov chains using segmentation
T. Brereton, O. Stenzel, B. Baumeier, D. Andrienko, V. Schmidt, D. Kroese
Methodol. Comput. Appl., 16, 465-484, 2014, [pdf] [doi] [abstract]

Two Channels of Charge Generation in Perylene Monoimide Solid-State Dye-Sensitized Solar Cells
I. Howard, M. Meister, B. Baumeier, H. Wonneberger, N. Pschirer, R. Sens, I. Bruder, L. Chen, K. Muellen, D. Andrienko, F. Laquai
Adv. Energy Mater., 4, 1300640, 2014, [pdf] [doi]

Electronic excitations in push-pull oligomers and their complexes with fullerene from Many-Body Green's function theory with polarizable embedding
B. Baumeier, M. Rohlfing, D. Andrienko
J. Chem. Theory Comput., 10, 3104-3110, 2014, [pdf] [doi]

Morphology and charge transport in P3HT: A theorist's perspective
C. Poelking, K. Daoulas, A. Troisi, D. Andrienko
Adv. Polym. Sci., 265, 139-180, 2014, [pdf] [doi] [abstract]

Simulations of morphology and charge transport in supramolecular organic materials
D. Andrienko
RSC Smart Materials Series, book chapter, 2014, [pdf] [doi] [abstract]

2013

Observing Charge Dynamics in Surface Reactions by Time-Resolved Stark Effects
M. Meister, B. Baumeier, N. Pschirer, R. Sens, I. Bruder, F. Laquai, D. Andrienko, I. Howard
J. Phys. Chem. C, 117, 9171-9177, 2013, [pdf] [doi] [abstract]

Characterization of charge-carrier transport in semicrystalline polymers: Electronic couplings site energies and charge-carrier dynamics in poly(bithiophene-alt-thienothiophene) [PBTTT]
C. Poelking, E. Cho, A. Malafeev, V. Ivanov, K. Kremer, C. Risko, J.-L. Bredas, D. Andrienko
J. Phys. Chem. C, 117, 1633-1640, 2013, [pdf] [doi] [abstract]

Molecular ordering and charge transport in a dicyanovinyl-substituted quaterthiophene thin film
C. Elschner, M. Schrader, R. Fitzner, A. A. Levin, P. Baeuerle, D. Andrienko, K. Leo, M. Riede
RSC Advances, 3, 12117-12123, 2013, [pdf] [doi] [abstract]

Effect of polymorphism regioregularity and paracrystallinity on charge transport in poly(3-hexyl-thiophene) [P3HT] nanofibers
C. Poelking, D. Andrienko
Macromolecules, 46, 8941-8956, 2013, [pdf] [doi] [abstract]

Water-free proton conduction in hexakis(p-phosphonatophenyl)benzene nano-channels
C. Wehmeyer, M. Schrader, D. Andrienko, D. Sebastiani
J. Phys. Chem. C, 117, 12366-12372, 2013, [pdf] [doi] [abstract]

Nematic ordering conjugation and density of states of soluble polymeric semiconductors
P. Gemuenden, C. Poelking, K. Kremer, D. Andrienko, K. Daoulas
Macromolecules, 46, 5762-5774, 2013, [pdf] [doi] [abstract]

2012

Charge transport in amorphous and smectic mesophases of dicyanovinyl-substituted oligothiophenes
M. Schrader, C. Koerner, C. Elschner, D. Andrienko
J. Mater. Chem., 22, 22258-22264, 2012, [pdf] [doi] [abstract]

Challenges for in silico design of organic semiconductors
B. Baumeier, F. May, C. Lennartz, D. Andrienko
J. Mater. Chem., 22, 10971-10976, 2012, [pdf] [doi] [abstract]

Stochastic modeling of molecular charge transport networks
B. Baumeier, O. Stenzel, C. Poelking, D. Andrienko, V. Schmidt
Phys. Rev. B, 86, 184202, 2012, [pdf] [doi] [abstract]

Design rules for charge-transport efficient host materials for phosphorescent OLEDs
F. May, M. Al-Helwi, B. Baumeier, W. Kowalsky, E. Fuchs, C. Lennartz, D. Andrienko
J. Am. Chem. Soc., 134, 13818-13822, 2012, [pdf] [doi] [abstract]

Structure-based coarse-graining in liquid slabs
M. Jochum, D. Andrienko, K. Kremer, C. Peter
J. Chem. Phys., 137, 064102, 2012, [pdf] [doi] [abstract]

Frenkel and charge-transfer excitations in donor-acceptor complexes from many-body Green's functions theory
B. Baumeier, D. Andrienko, M. Rohlfing
J. Chem. Theory Comput., 8, 2790-2795, 2012, [pdf] [doi] [abstract]

Can lattice models predict density of states of amorphous organic semiconductors?
F. May, B. Baumeier, C. Lennartz, D. Andrienko
Phys. Rev. Lett., 109, 136401, 2012, [pdf] [doi] [abstract]

Bilayer order in a polycarbazole conjugated polymer
X. Lu, H. Hlaing, D. S. Germack, J. Peet, W. H. Jo, D. Andrienko, K. Kremer, B. M. Ocko
Nature Communications, 3, 795, 2012, [pdf] [doi] [abstract]

Comparative study of microscopic charge dynamics in crystalline acceptor-substituted oligothiophenes
M. Schrader, R. Fitzner, M. Hein, C. Elschner, B. Baumeier, M. Riede, K. Leo, P. Baeuerle, D. Andrienko
J. Am. Chem. Soc., 134, 6052-6056, 2012, [pdf] [doi] [abstract]

Excited states of dicyanovinyl-substituted oligothiophenes from many-body Green's functions theory
B. Baumeier, D. Andrienko, Y. Ma, M. Rohlfing
J. Chem. Theory Comput., 8, 997-1002, 2012, [pdf] [doi] [abstract]

2011

Toward quantitative structure-property relationships for charge transfer rates of polycyclic aromatic hydrocarbons
M. Misra, D. Andrienko, B. Baumeier, J.-L. Faulon, O. A. von Lilienfeld
J. Chem. Theory Comput., 7, 2549-2555, 2011, [pdf] [doi] [abstract]

Relationship between supramolecular assembly and charge-carrier mobility in discotics: The impact of side chains
F. May, V. Marcon, M. R. Hansen, F. Grozema, D. Andrienko
J. Mater. Chem., 21, 9538-9545, 2011, [pdf] [doi] [abstract]

Microscopic simulations of charge transport in disordered organic semiconductors
V. Ruehle, A. Lukyanov, F. May, M. Schrader, T. Vehoff, J. Kirkpatrick, B. Baumeier, D. Andrienko
J. Chem. Theory Comput., 7, 3335-3345, 2011, [pdf] [doi] [abstract]

2010

Extracting nondispersive charge carrier mobilities of organic emiconductors from simulations of small systems
A. Lukyanov, D. Andrienko
Phys. Rev. B, 82, 193202, 2010, [pdf] [doi] [abstract]

Charge transport in columnar mesophases of carbazole macrocycles
T. Vehoff, B. Baumeier, D. Andrienko
J. Chem. Phys., 133, 134901, 2010, [pdf] [doi]

Colloidal particles in liquid crystal films and at interfaces
Mykola Tasinkevych, Denis Andrienko
Cond. Mat. Phys., 13, 33603, 2010, [pdf] [doi]

Solvated poly-(phenylene vinylene) derivatives: conformational structure and aggregation behavior
A. Lukyanov, A. Malafeev, V. Ivanov, H.-L. Chen, K. Kremer, D. Andrienko
J. Mater. Chem., 20, 10475-10485, 2010, [pdf] [doi]

Charge transport in organic crystals: role of disorder and topological connectivity
T. Vehoff, B. Baumeier, A. Troisi, D. Andrienko
J. Am. Chem. Soc., 132, 11702-11708, 2010, [pdf] [doi]

Density-functional based determination of intermolecular charge transfer properties for large-scale morphologies
B. Baumeier, J. Kirkpatrick, D. Andrienko
Phys. Chem. Chem. Phys., 12, 11103-11113, 2010, [pdf] [doi]

Charge transport in self-assembled semiconducting organic layers: role of dynamic and static disorder
T. Vehoff, Y. S. Chung, K. Johnston, A. Troisi, D. Y. Yoon, D. Andrienko
J. Phys. Chem. C, 114, 10592-10597, 2010, [pdf] [doi]

A multiscale description of charge transport in conjugated oligomers
V. Ruehle, James Kirkpatrick, Denis Andrienko
J. Chem. Phys., 132, 134103, 2010, [pdf] [doi]

2009

Understanding structure-mobility relations for perylene tetracarboxdiimide derivatives
V. Marcon, W. Pisula, J. Dahl, D. W. Breiby, J. Kirkpatrick, S. Patwardhan, F. Grozema, D. Andrienko
J. Am. Chem. Soc., 131, 11426-11432, 2009, [pdf] [doi]

Towards high charge-carrier mobilities by rational design of the shape and periphery of discotics
X. Feng, V. Marcon, W. Pisula, M. R. Hansen, J. Kirkpatrick, F. Grozema, D. Andrienko, K. Kremer, K. Mullen
Nature Materials, 8, 421-426, 2009, [pdf] [doi]

Charge transport in semiconductors with multiscale conformational dynamics
A. Troisi, D. L. Cheung, D. Andrienko
Phys. Rev. Lett., 102, 116602, 2009, [pdf] [doi]

Graphitic nanoribbons with dibenzo[el]pyrene repeat units: synthesis and self-assembly
Yulia Fogel, Linjie Zhi, Ali Rouhanipour, Denis Andrienko, Hans Joachim Raeder, Klaus Muellen
Macromolecules, 42, 6878-6884, 2009, [pdf] [doi]

Amorphous films of tris-8(hydroxyquinoline aluminium): force-field morphology and charge transport
A. Lukyanov, C. Lennartz, D. Andrienko
Phys. Stat. Sol. A, 206, 2737-2742, 2009, [pdf] [doi]

Versatile Object-oriented Toolkit for Coarse-graining Applications
V. Ruehle, C. Junghans, A. Lukyanov, K. Kremer, D. Andrienko
J. Chem. Theory Comput., 5, 3211-3223, 2009, [pdf] [doi]

2008

Columnar mesophases of hexabenzocoronene derivatives. I. Phase transitions
V. Marcon, T. Vehoff, J. Kirkpatrick, Ch. Jeong, Do. Y. Yoon, K. Kremer, D. Andrienko
J. Chem. Phys., 129, 094505, 2008, [pdf] [doi]

Columnar mesophases of hexabenzocoronene derivatives: II. Charge carrier mobility
J. Kirkpatrick, V. Marcon, K. Kremer, J. Nelson, D. Andrienko
J. Chem. Phys., 129, 094506, 2008, [pdf] [doi]

Charge transport parameters of HBC at different temperatures
J. Kirkpatrick, V. Marcon, J. Nelson, D. Andrienko
Phys. Stat. Sol. B, 245, 835, 2008, [pdf] [doi]

Atomistic force field and electronic properties of carbazole: from monomer to macrocycle
T. Vehoff, J. Kirkpatrick, K. Kremer, D. Andrienko
Phys. Stat. Sol. B, 245, 839, 2008, [pdf] [doi]

Coarse-grained modelling of polypyrrole morphologies
V. Ruehle, J. Kirkpatrick, K. Kremer, D. Andrienko
Phys. Stat. Sol. B, 245, 844, 2008, [pdf] [doi] [abstract]

Supramolecular Structure of Perylene Tetracarboxdiimides
V. Marcon, J. Kirkpatrick, W. Pisula, D. Andrienko
Phys. Stat. Sol. B, 245, 820, 2008, [pdf] [doi] [abstract]

Structure-Charge Mobility Relation for Hexabenzocoronene Derivatives
D. Andrienko, J. Kirkpatrick, V. Marcon, J. Nelson, K. Kremer
Phys. Stat. Sol. B, 245, 830, 2008, [pdf] [doi] [abstract]

2007

Tuning electronic eigenvalues of benzene via doping
V. Marcon, O. A. von Lilienfeld, D. Andrienko
J. Chem. Phys., 127, 064305, 2007, [pdf] [doi]

Charge mobility of discotic mesophases: a multiscale quantum/classical study
J. Kirkpatrick, V. Marcon, J. Nelson, K. Kremer, D. Andrienko
Phys. Rev. Lett., 98, 227402, 2007, [pdf] [doi] [abstract]

Electron-Deficient N-Heteroaromatic Linkers for the Elaboration of Large Soluble Polycyclic Aromatic Hydrocarbons and Their Use in the Synthesis of Some Very Large Transition Metal Complexes
Yulia Fogel, Marcel Kastler, Zhaohui Wang, Denis Andrienko, Graham J. Bodwell, Klaus Muellen
J. Am. Chem. Soc., 129, 11743-11749, 2007, [pdf] [doi] [abstract]

Simulations. In book Macromolecular Engineering: Structure-properties correlations using modern characterization techniques
D. Andrienko, K. Kremer
3, 1431-1470, 2007, [doi] [abstract]

2006

Effective triplet interactions in nematic colloids
M. Tasinkevych, D. Andrienko
Eur. Phys. J. E, 21, 277-282, 2006, [pdf] [doi] [abstract]

Colloidal particles at a nematic-isotropic interface: effects of confinement
J. L. West, K. Zhang, A. Glushchenko, D. Andrienko, M. Tasinkevych, Y. Reznikov
Eur. Phys. J. E, 20, 237-242, 2006, [pdf] [doi] [abstract]

Coarse-grained interaction potentials for polyaromatic hydrocarbons
O. Anatole von Lilienfeld, Denis Andrienko
J. Chem. Phys., 124, 054307, 2006, [pdf] [doi] [abstract]

Atomistic simulation of structure and dynamics of columnar phases of hexabenzocoronene derivatives
D. Andrienko, V. Marcon, K. Kremer
J. Chem. Phys., 125, 124902, 2006, [pdf] [doi] [abstract]

2005

Flow boundary conditions for chain-end adsorbing polymer blends
X. Zhou, D. Andrienko, L. Delle Site, K. Kremer
J. Chem. Phys., 123, 104904, 2005, [pdf] [doi] [abstract]

Adhesion of polycarbonate blends on a nickel surface
D. Andrienko, S. Leon, L. Delle Site, K. Kremer
Macromolecules, 38, 5810 -5816, 2005, [pdf] [doi] [abstract]

Dynamic surface decoupling in a sheared polymer melt
X. Zhou, D. Andrienko, L. Delle Site, K. Kremer
Europhys. Lett., 70, 264-270, 2005, [pdf] [doi] [abstract]

Effective pair interactions between colloidal particles at a nematic-isotropic interface
D. Andrienko, M. Tasinkevych, S. Dietrich
Europhys. Lett., 70, 95-101, 2005, [pdf] [doi] [abstract]

2004

Interaction of colloids with a nematic-isotropic interface
D. Andrienko, M. Tasinkevych, P. Patricio, M. M. Telo da Gama
Phys. Rev. E, 69, 021706, 2004, [pdf] [doi] [abstract]

Twist-bend instability for toroidal DNA condensates
I. M. Kulic, D. Andrienko, M. Deserno
Europhys. Lett., 67, 418-424, 2004, [pdf] [doi] [abstract]

Colloidal disks in nematic liquid crystals
N. M. Silvestre, P. Patricio, M. Tasinkevych, D. Andrienko, M. M. Telo da Gama
J. Phys. Condens. Matter, 16, S1921-S1930, 2004, [pdf] [doi] [abstract]

Mechanism of formation of three dimensional structures of particles in a liquid crystal
J. L. West, Ke Zhang, G. Liao, A. V. Glushchenko, Y. Reznikov, D. Andrienko, M. P. Allen
Mol. Cryst. Liq. Cryst., 410, 83-93, 2004, [pdf] [doi] [abstract]

Capillary bridging and long-range attractive forces in a mean-field approach
D. Andrienko, P. Patricio, O. I. Vinogradova
J. Chem. Phys., 121, 4414, 2004, [pdf] [doi] [abstract]

Young's Modulus of Polyelectrolyte Multilayers from Microcapsule Swelling
O. I. Vinogradova, D. Andrienko, V. V. Lulevich, S. Nordschild, G. B. Sukhorukov
Macromolecules, 37, 1113-1117, 2004, [pdf] [doi] [abstract]

Elasticity of polyelectrolyte multilayer microcapsules
V. V. Lulevich, D. Andrienko, O. I. Vinogradova
J. Chem. Phys., 120, 3822-3826, 2004, [pdf] [doi] [abstract]

Drag of micro-particles by an extended nematic-isotropic interface
J. L. West, Ke Zhang, A. V. Glushchenko, Y. Reznikov, D. Andrienko
Mol. Cryst. Liq. Cryst., 422, 73-82, 2004, [pdf] [doi] [abstract]

2003

Boundary slip as a result of a prewetting transition
D. Andrienko, B. Duenweg, O. I. Vinogradova
J. Chem. Phys., 119, 13106, 2003, [pdf] [doi] [abstract]

Forces between elongated particles in a nematic colloid
D. Andrienko, M. Tasinkevych, P. Patricio, M. P. Allen, M. M. Telo da Gama
Phys. Rev. E, 68, 051702, 2003, [pdf] [doi] [abstract]

2002

Defect structures and torque on an elongated colloidal particle immersed in a liquid crystal host
D. Andrienko, M. P. Allen, G. Skacej, S. Zumer
Phys. Rev. E, 65, 041702, 2002, [pdf] [doi] [abstract]

Theory and simulation of the nematic zenithal anchoring coefficient
Denis Andrienko, Michael P. Allen
Phys. Rev. E, 65, 021704, 2002, [pdf] [doi] [abstract]

Drag on particles in a nematic suspension by a moving nematic-isotropic interface
J. L. West, A. Glushchenko, G. Liao, Y. Reznikov, D. Andrienko, M. P. Allen
Phys. Rev. E, 66, 012702, 2002, [pdf] [doi] [abstract]

Entropic torque
R. Roth, R. van Roij, D. Andrienko, K. R. Mecke, S. Dietrich
Phys. Rev. Lett., 83, 088301, 2002, [pdf] [doi] [abstract]

2001

Computer simulation of topological defects around a colloidal particle or droplet dispersed in a nematic host
Denis Andrienko, Guido Germano, Michael P. Allen
Phys. Rev. E, 63, 041701, 2001, [pdf] [doi] [abstract]

Nematic director slippage: Role of the angular momentum of light
D. Andrienko, V. Reshetnyak, Yu. Reznikov, T. J. Sluckin
Phys. Rev. E, 63, 11701-11708, 2001, [pdf] [doi] [abstract]

2000

Molecular simulation and theory of a liquid crystalline disclination core
Denis Andrienko, Michael P. Allen
Phys. Rev. E, 61, 504-510, 2000, [pdf] [doi] [abstract]

Liquid crystal director fluctuations and surface anchoring by molecular simulation
Denis Andrienko, Guido Germano, Michael P. Allen
Phys. Rev. E, 62, 6688-6693, 2000, [pdf] [doi] [abstract]

Electrically controlled director slippage over photosensitive aligning surface; in-plane sliding mode
D. Andrienko, F. Barbet, D. Bormann, Yu. Kurioz, S.-B. Kwon, Yu. Reznikov, M. Warenghem
Liq. Cryst., 27, 365-370, 2000, [pdf] [doi] [abstract]

Control of the anchoring energy of rubbed polyimide layers by irradiation with depolarized UV-light
D. Andrienko, Yu. Kurioz, M. Nishikawa, Yu. Reznikov, J. L. West
Jap. J. Appl. Phys, 39, 1217-1220, 2000, [pdf] [doi] [abstract]

1999

Mechanically and light induced anchoring of liquid crystal on polyimide film
M. Nishikawa, J. L. West, D. Andrienko, Yu. Kurioz, Yu. Reznikov, D. S. Kang, J. H. Kim, C. Rosenblatt
Mol. Cryst. Liq. Cryst., 329, 623-630, 1999, [pdf]

Field-induced orientational transitions in a nematic with chiral dopand
D. Andrienko, Yu. Reznikov, V. Reshetnyak
Mol. Cryst. Liq. Cryst., 331, 2333-2342, 1999,

Photoalignment of pentyl-cyanobiphenyl on the fluorinated polyvinil-cinnamates induced by UV and visible light
D. Andrienko, A. Dyadyusha, Yu. Kurioz, Yu. Reznikov, F. Barbet, D. Bormann, M. Warenghem, B. Khelifa
Mol. Cryst. Liq. Cryst., 329, 831-838, 1999, [pdf] [doi]

Photoalignment effect induced by angular momentum of light in dye-doped liquid crystals
D. Andrienko, D. Fedorenko, Yu. Reznikov, S. Slussarenko, O. Francescangeli, F. Simoni
Mol. Cryst. Liq. Cryst., 329, 613-622, 1999, [pdf] [doi] [abstract]

Light-induced alignment and reorientation effects in liquid crystals doped with azo-dyes
D. Andrienko, D. Fedorenko, E. Ouskova, V. Reshetnyak, Yu. Reznikov, S. Slussarenko, D. Voloshchenko, O. Lavrentovich
Ukr. J. Phys., 44, 149-157, 1999,

Light-induced surface sliding of the nematic director in liquid crystals
O. Francescangeli, F. Simoni, S. Slussarenko, D. Andrienko, V. Reshetnyak, Yu. Reznikov
Phys. Rev. Lett., 82, 1855-1858, 1999, [pdf] [doi] [abstract]

1998

Director gratings and light diffraction in a nematic cell with spatially modulated easy axis
D. Andrienko, I. Pinkevich
Mol. Cryst. Liq. Cryst., 309, 143-156, 1998, [pdf] [doi]

Tilted photoalighnment of a nematic liquid crystal induced by a magnetic field
D. Andrienko, Yu. Kurioz, Yu. Reznikov, Ch. Rozenblatt, R. G. Petschek, O. D. Lavrentovich, D. Subacius
J. Appl. Phys., 83, 50-55, 1998, [pdf] [doi] [abstract]

Light-induced spatially modulated orientation of liquid crystal with photosensitive dopant
D. Andrienko, Yu. Reznikov, O. Uskova, D. Fedorenko
Ukr. J. Phys., 43, 459-462, 1998,

Light-induced Frederiks transition in the nematic liquid crystal with chiral dopant
D. Andrienko, I. Pinkevich, V. Reshetnyak
Liq. Cryst., 25, 95-100, 1998, [pdf] [doi] [abstract]

Orientational transitions in a nematic cell with reverse director distributions
D. Andrienko, Yu. Reznikov
Mol. Cryst. Liq. Cryst., 321, 291-297, 1998, [pdf] [doi] [abstract]

Measurements of controllable azimuthal anchoring energy of liquid crystal on photoaligning surface
D. Andrienko, A. Iljin, A. Dyadyusha, Yu. Kurioz, Yu. Reznikov
Mol. Cryst. Liq. Cryst., 321, 271-281, 1998, [pdf] [abstract]

Laser beam modulation freezing on a liquid crystal surface
D. Andrienko, O. Francesangeli, E. Ouskova, F. Simoni, S. Slussarenko, Yu. Reznikov
Mol. Cryst. Liq. Cryst., 321, 69-76, 1998, [pdf] [abstract]

Diffraction gratings in a nematic cell due to spatial variation of surface order parameter
D. Andrienko, I. Pinkevich, Yu. Reznikov
Mol. Cryst. Liq. Cryst., 321, 283-289, 1998, [pdf] [doi] [abstract]

Light-induced anchoring transitions and bistable nematic alignment on a polysiloxane aligning surface
D. Andrienko, A. Dyadyusha, Yu. Kurioz, V. Reshetnyak, Yu. Reznikov
Mol. Cryst. Liq. Cryst., 321, 299-307, 1998, [pdf] [abstract]

1997

Dynamic holographic gratings in nematic cell with periodic boundary conditions
D. Andrienko, I. Pinkevich, M. Lednei
Mol. Cryst. Liq. Cryst., 304, 95-100, 1997, [pdf] [doi]

Surface driven transition in a nematic liquid crystal cell
D. Andrienko, Yu. Kurioz, Yu. Reznikov, V. Reshetnyak
JETP, 85, 2045-2055, 1997, [pdf] [doi] [abstract]