Anisotropic Coarse-Grained Model for Conjugated Polymers: Investigations into Solution Morphologies

Ordered Solid‐State Microstructures of Conjugated Polymers Arisen from Solution‐State Aggregation

(2020) Ze-Fan Yao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Coarse-Graining Organic Semiconductors: The Path to Multiscale Design

(2020) Nicholas E. Jackson   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic structure at coarse-grained resolutions from supervised machine learning

(2019) Nicholas E. Jackson et al.   Science Advances

Dual approach for effective potentials that accurately model structure and energetics

(2019) Kathryn M. Lebold et al.   JOURNAL OF CHEMICAL PHYSICS

Controlling the Microstructure of Conjugated Polymers in High-Mobility Monolayer Transistors via the Dissolution Temperature

(2019) Mengmeng Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Efficient Multiscale Optoelectronic Prediction for Conjugated Polymers

(2019) Nicholas E. Jackson et al.   MACROMOLECULES

Structural Correlations and Percolation in Twisted Perylene Diimides Using a Simple Anisotropic Coarse-Grained Model

(2018) Alec S. Bowen et al.   Journal of Chemical Theory and Computation

Assessing the Huang–Brown Description of Tie Chains for Charge Transport in Conjugated Polymers

(2018) Kaichen Gu et al.   ACS Macro Letters

Improved Scaling of Molecular Network Calculations: The Emergence of Molecular Domains

(2017) Adam G. Gagorik et al.   Journal of Physical Chemistry Letters

Bulk Heterojunction Morphologies with Atomistic Resolution from Coarse-Grain Solvent Evaporation Simulations

(2017) Riccardo Alessandri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chain conformations and phase behavior of conjugated polymers

(2017) Brooke Kuei et al.   Soft Matter

Multiscale Molecular Simulation of Solution Processing of SMDPPEH: PCBM Small-Molecule Organic Solar Cells

(2016) Cheng-Kuang Lee et al.   ACS Applied Materials & Interfaces

Molecular Design of Benzodithiophene-Based Organic Photovoltaic Materials

(2016) Huifeng Yao et al.   CHEMICAL REVIEWS

Photophysical and Morphological Implications of Single-Strand Conjugated Polymer Folding in Solution

(2016) Thomas J. Fauvell et al.   CHEMISTRY OF MATERIALS

Very Large π-Conjugation Despite Strong Nonplanarity: A Path for Designing New Semiconducting Polymers

(2016) Alessandro Troisi et al.   Journal of Physical Chemistry Letters

Temperature Induced Order–Disorder Transition in Solutions of Conjugated Polymers Probed by Optical Spectroscopy

(2016) Fabian Panzer et al.   Journal of Physical Chemistry Letters

A Simple Analytical Model for Predicting the Collapsed State of Self-Attractive Semiflexible Polymers

(2016) Wenjun Huang et al.   Polymers

Fabrication of Ultra-Thin Printed Organic TFT CMOS Logic Circuits Optimized for Low-Voltage Wearable Sensor Applications

(2016) Yasunori Takeda et al.   Scientific Reports

Low-Dimensional Conduction Mechanisms in Highly Conductive and Transparent Conjugated Polymers

(2015) Asli Ugur et al.   ADVANCED MATERIALS

Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion

(2014) Timothy C. Moore et al.   JOURNAL OF CHEMICAL PHYSICS

The Next Breakthrough for Organic Photovoltaics?

(2014) Nicholas E. Jackson et al.   Journal of Physical Chemistry Letters

Controlling the Morphology of Model Conjugated Thiophene Oligomers through Alkyl Side Chain Length, Placement, and Interactions

(2014) Hilary S. Marsh et al.   MACROMOLECULES

Aggregation and morphology control enables multiple cases of high-efficiency polymer solar cells

(2014) Yuhang Liu et al.   Nature Communications

Side Chain Engineering in Solution-Processable Conjugated Polymers

(2013) Jianguo Mei et al.   CHEMISTRY OF MATERIALS

Controlling Conformations of Conjugated Polymers and Small Molecules: The Role of Nonbonding Interactions

(2013) Nicholas E. Jackson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

From Single Chains to Aggregates, How Conjugated Polymers Behave in Dilute Solutions

(2013) Dapeng Wang et al.   MACROMOLECULES

Polymer Chain Shape of Poly(3-alkylthiophenes) in Solution Using Small-Angle Neutron Scattering

(2013) Bryan McCulloch et al.   MACROMOLECULES

A general relationship between disorder, aggregation and charge transport in conjugated polymers

(2013) Rodrigo Noriega et al.   NATURE MATERIALS

Coarse-Grained Simulations of the Effects of Chain Length, Solvent Quality, and Chemical Defects on the Solution-Phase Morphology of MEH-PPV Conjugated Polymers

(2012) Ming Chiu et al.   AUSTRALIAN JOURNAL OF CHEMISTRY

Quantitative Determination of Organic Semiconductor Microstructure from the Molecular to Device Scale

(2012) Jonathan Rivnay et al.   CHEMICAL REVIEWS

An ellipsoid-chain model for conjugated polymer solutions

(2012) Cheng K. Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-graining errors and numerical optimization using a relative entropy framework

(2011) Aviel Chaimovich et al.   JOURNAL OF CHEMICAL PHYSICS

Control of aggregate formation in poly(3-hexylthiophene) by solvent, molecular weight, and synthetic method

(2011) Christina Scharsich et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

π-Conjugated Polymers for Organic Electronics and Photovoltaic Cell Applications†

(2010) Antonio Facchetti   CHEMISTRY OF MATERIALS

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

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

A Predictive Coarse-Grained Model for Semiflexible Polymers in Specific Solvents

(2010) Sheng C. Shie et al.   MACROMOLECULAR THEORY AND SIMULATIONS

A soft-core Gay–Berne model for the simulation of liquid crystals by Hamiltonian replica exchange

(2009) Roberto Berardi et al.   JOURNAL OF CHEMICAL PHYSICS

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