Challenges for in silico design of organic semiconductors

Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green’s Functions Theory

(2012) Björn Baumeier et al.   Journal of Chemical Theory and Computation

Molecular origin of differences in hole and electron mobility in amorphous Alq3—a multiscale simulation study

(2012) Andreas Fuchs et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dicyanovinyl-Substituted Oligothiophenes: Structure-Property Relationships and Application in Vacuum-Processed Small Molecule Organic Solar Cells

(2011) Roland Fitzner et al.   ADVANCED FUNCTIONAL MATERIALS

Simulation of Vapor-Phase Deposition and Growth of a Pentacene Thin Film on C60(001)

(2011) Luca Muccioli et al.   ADVANCED MATERIALS

Pyrene-Based Materials for Organic Electronics

(2011) Teresa M. Figueira-Duarte et al.   CHEMICAL REVIEWS

Application of Molecular Simulation Techniques to the Study of Factors Affecting the Thin-Film Morphology of Small-Molecule Organic Semiconductors†

(2011) Paulette Clancy   CHEMISTRY OF MATERIALS

Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals

(2011) John S. Sears et al.   JOURNAL OF CHEMICAL PHYSICS

Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors

(2011) Victor Rühle et al.   Journal of Chemical Theory and Computation

Relationship between supramolecular assembly and charge-carrier mobility in perylenediimide derivatives: The impact of side chains

(2011) Falk May et al.   JOURNAL OF MATERIALS CHEMISTRY

The Triplet Excimer of Naphthalene: A Model System for Triplet−Triplet Interactions and Its Spectral Properties

(2011) Mathias Pabst et al.   Journal of Physical Chemistry C

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Meta-linked CBP-derivatives as host materials for a blue iridium carbene complex

(2011) Pamela Schrögel et al.   ORGANIC ELECTRONICS

The role of CH–π interaction in the charge transfer properties in tris(8-hydroxyquinolinato)aluminium(iii)

(2011) Bo-Chao Lin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiscale modeling of soft matter: scaling of dynamics

(2011) Dominik Fritz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Monte Carlo study of charge transport in organic sandwich-type single-carrier devices: Effects of Coulomb interactions

(2011) J. J. M. van der Holst et al.   PHYSICAL REVIEW B

Processable Low-Bandgap Polymers for Photovoltaic Applications†

(2010) Pierre-Luc T. Boudreault et al.   CHEMISTRY OF MATERIALS

Charge transport in columnar mesophases of carbazole macrocycles

(2010) Thorsten Vehoff et al.   JOURNAL OF CHEMICAL PHYSICS

A multiscale description of charge transport in conjugated oligomers

(2010) Victor Rühle et al.   JOURNAL OF CHEMICAL PHYSICS

n-Type Charge Transport and Mobility of Fluorinated Perylene Bisimide Semiconductors

(2010) Eugenio Di Donato et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Charge Transport in Self-Assembled Semiconducting Organic Layers: Role of Dynamic and Static Disorder

(2010) Thorsten Vehoff et al.   Journal of Physical Chemistry C

Evaluation of the External Reorganization Energy of Polyacenes

(2010) David P. McMahon et al.   Journal of Physical Chemistry Letters

Charge Transport in Organic Crystals: Role of Disorder and Topological Connectivity

(2010) Thorsten Vehoff et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density-functional based determination of intermolecular charge transfer properties for large-scale morphologies

(2010) Björn Baumeier et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Extracting nondispersive charge carrier mobilities of organic semiconductors from simulations of small systems

(2010) Alexander Lukyanov et al.   PHYSICAL REVIEW B

Modeling Charge Transport in Organic Photovoltaic Materials

(2009) Jenny Nelson et al.   ACCOUNTS OF CHEMICAL RESEARCH

Molecular Understanding of Organic Solar Cells: The Challenges

(2009) Jean-Luc Brédas et al.   ACCOUNTS OF CHEMICAL RESEARCH

Direct evidence for degradation of polaron excited states in organic light emitting diodes

(2009) N. C. Giebink et al.   JOURNAL OF APPLIED PHYSICS

Versatile Object-Oriented Toolkit for Coarse-Graining Applications

(2009) Victor Rühle et al.   Journal of Chemical Theory and Computation

Coarse-Grained Computer Simulations of Polymer/Fullerene Bulk Heterojunctions for Organic Photovoltaic Applications

(2009) David M. Huang et al.   Journal of Chemical Theory and Computation

Theoretical Characterization of the Structural and Hole Transport Dynamics in Liquid-Crystalline Phthalocyanine Stacks

(2009) Y. Olivier et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Beyond Förster Resonance Energy Transfer in Biological and Nanoscale Systems

(2009) David Beljonne et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Understanding Structure−Mobility Relations for Perylene Tetracarboxydiimide Derivatives

(2009) Valentina Marcon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

White organic light-emitting diodes with fluorescent tube efficiency

(2009) Sebastian Reineke et al.   NATURE

Towards high charge-carrier mobilities by rational design of the shape and periphery of discotics

(2009) Xinliang Feng et al.   NATURE MATERIALS

Charge Transport in Semiconductors with Multiscale Conformational Dynamics

(2009) Alessandro Troisi et al.   PHYSICAL REVIEW LETTERS

Charge transport in disordered organic host–guest systems: Effects of carrier density and electric field

(2009) Y.Y. Yimer et al.   SYNTHETIC METALS

Atomistic simulation on charge mobility of amorphous tris(8-hydroxyquinoline) aluminum (Alq3): Origin of Poole–Frenkel–type behavior

(2008) Yuki Nagata et al.   JOURNAL OF CHEMICAL PHYSICS

Columnar mesophases of hexabenzocoronene derivatives. II. Charge carrier mobility

(2008) James Kirkpatrick et al.   JOURNAL OF CHEMICAL PHYSICS

Columnar mesophases of hexabenzocoronene derivatives. I. Phase transitions

(2008) Valentina Marcon et al.   JOURNAL OF CHEMICAL PHYSICS

Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory

(2008) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Polarization Energies in Oligoacene Semiconductor Crystals

(2008) Joseph E. Norton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Simulating charge transport in tris(8-hydroxyquinoline) aluminium (Alq3)

(2008) J. J. Kwiatkowski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS