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

Computing Inelastic Neutron Scattering Spectra from Molecular Dynamics Trajectories
T. Harrelson, M. Dettmann, C. Scherer, D. Andrienko, A. Moule, R. Faller
submitted, 2021,

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]

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]

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]

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]

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]

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]

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]

N-type Doping of the Organic Non-Fullerene Acceptor O-IDTBR Leads to Transistors with Electron Mobility in Excess of 1 cm2 V-1s-1
A. F. Paterson, R. Li, A. Markina, L. Tsetseris, S. MacPhee, H. Faber, A.‑H. Emwas, J. Panidi, H. Bristow, D. Baran, D. Andrienko, M. Heeney, I. McCulloch, Th. D. Anthopoulos
submitted, 2021,

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]

Acceptor-substituted oligothiophenes

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]

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]

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]

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]

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]

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]

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]

Biophysics

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

Charge injection

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]

Charge transport

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]

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]

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]

Coarse-graining

Ultra-Coarse-Graining of Homopolymers in Inhomogeneous Systems
F. Berressem, C. Scherer, D. Andrienko, A. Nikoubashman
submitted, 2021,

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]

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

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

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

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]

Conjugated polymers

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]

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]

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]

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]

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]

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]

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]

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]

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]

DSSC

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]

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]

Discotics

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]

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]

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

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]

Dye-doped nematics

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]

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,

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,

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]

Dye-sensitized Solar Cells

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]

Electret

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]

Excited and charge transfer states

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]

Force fields

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]

Kinetic Monte Carlo

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]

Liquid crystals

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

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]

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]

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

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]

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]

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]

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

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

Long-range interactions

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]

Materials design

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

Nematic alignment

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]

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]

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]

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]

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]

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. App. Phys., 83, 50-55, 1998, [pdf] [doi] [abstract]

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]

Nematic colloids

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

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]

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]

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]

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]

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]

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]

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]

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]

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]

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]

Non-fullerene acceptors

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
Advanced Functional Materials, accepted, 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]

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, 2020, [doi] [abstract]

Nonfullerene acceptors

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]

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]

OFETs

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]

OLED

Density of states of OLED hosts from thermally stimulated luminescence
A. Stankevych, A. Vakhnin, D. Andrienko, L. Paterson, I. I. Fishchuk, H. Baessler, A. Koehler, A. Kadashchuk
submitted, 2021, [abstract]

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

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]

OLEDs

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

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]

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]

Organic Interfaces

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]

Organic Semiconductors

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
Journal of Physics: Condensed Matter, 28, 433002, 2016, [pdf] [doi] [abstract]

Organic electronics

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]

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

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]

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]

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

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 columnar mesophases of carbazole macrocycles
T. Vehoff, B. Baumeier, D. Andrienko
J. Chem. Phys., 133, 134901, 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]

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]

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]

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]

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]

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]

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]

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]

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

Organic light emitting diodes

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]

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]

Organic photovoltaics

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]

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]

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]

Organic semiconductors

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]

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

Organic-inorganic interfaces

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]

Polycarbonates

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]

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]

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]

Polyelectrolite microcapsules

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]

Polymers

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

Proton conduction

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]

Raman spectroscopy

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]

Rational compound design

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

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]

Slippage

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]

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]

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]

Solar cells

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]

Stochastic modelling

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]

Stochastic networks

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]

Trapping

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, 2021,