Comparison of systematic coarse-graining strategies for soluble conjugated polymers

A generalized-Yvon-Born-Green method for coarse-grained modeling

(2015) J. F. Rudzinski et al.   European Physical Journal-Special Topics

Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials

(2015) M. Moral et al.   Journal of Chemical Theory and Computation

Effect of Mesoscale Ordering on the Density of States of Polymeric Semiconductors

(2015) Patrick Gemünden et al.   MACROMOLECULAR RAPID COMMUNICATIONS

Improved Force Field for Molecular Modeling of Poly(3-hexylthiophene)

(2013) Ram S. Bhatta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Polymorphism, Regioregularity and Paracrystallinity on Charge Transport in Poly(3-hexylthiophene) [P3HT] Nanofibers

(2013) Carl Poelking et al.   MACROMOLECULES

All-Atom Molecular Dynamics Simulation of Temperature Effects on the Structural, Thermodynamic, and Packing Properties of the Pure Amorphous and Pure Crystalline Phases of Regioregular P3HT

(2013) Orestis Alexiadis et al.   MACROMOLECULES

Nematic Ordering, Conjugation, and Density of States of Soluble Polymeric Semiconductors

(2013) Patrick Gemünden et al.   MACROMOLECULES

Computationally Linking Molecular Features of Conjugated Polymers and Fullerene Derivatives to Bulk Heterojunction Morphology

(2013) Eric Jankowski et al.   MACROMOLECULES

Coarse-grained simulations of the solution-phase self-assembly of poly(3-hexylthiophene) nanostructures

(2013) Kyra N. Schwarz et al.   Nanoscale

A Strategy for Revealing the Packing in Semicrystalline π-Conjugated Polymers: Crystal Structure of Bulk Poly-3-hexyl-thiophene (P3HT)

(2012) Dmytro Dudenko et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

P3HT:PCBM, Best Seller in Polymer Photovoltaic Research

(2011) Minh Trung Dang et al.   ADVANCED MATERIALS

Controlling microstructure in poly(3-hexylthiophene) nanofibers

(2011) John D. Roehling et al.   JOURNAL OF MATERIALS CHEMISTRY

Hybrid Approaches to Coarse-Graining using the VOTCA Package: Liquid Hexane

(2011) Victor Rühle et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Polymorphism and Structural Transition around 54 °C in Regioregular Poly(3-hexylthiophene) with High Crystallinity As Revealed by Infrared Spectroscopy

(2011) Yuan Yuan et al.   MACROMOLECULES

Characterization of polymer–fullerene mixtures for organic photovoltaics by systematically coarse-grained molecular simulations

(2010) David M. Huang et al.   FLUID PHASE EQUILIBRIA

The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials

(2010) Luca Larini et al.   JOURNAL OF CHEMICAL PHYSICS

Temperature and Molecular Weight Dependent Hierarchical Equilibrium Structures in Semiconducting Poly(3-hexylthiophene)

(2010) Zhiyong Wu et al.   MACROMOLECULES

A comparative MD study of the local structure of polymer semiconductors P3HT and PBTTT

(2010) Khanh Do et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?

(2009) Han Wang et al.   EUROPEAN PHYSICAL JOURNAL E

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

Efficient formation, isolation and characterization of poly(3-alkylthiophene) nanofibres: probing order as a function of side-chain length

(2009) Wibren D. Oosterbaan et al.   JOURNAL OF MATERIALS CHEMISTRY

The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

The relative entropy is fundamental to multiscale and inverse thermodynamic problems

(2008) M. Scott Shell   JOURNAL OF CHEMICAL PHYSICS

Effective Production of Poly(3-alkylthiophene) Nanofibers by means of Whisker Method using Anisole Solvent: Structural, Optical, and Electrical Properties

(2008) Sadaki Samitsu et al.   MACROMOLECULES