Related references
Note: Only part of the references are listed.Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles
Hsin-Yu Ko et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Polymer Adhesion: Seeking New Solutions for an Old Problem
Guido Raos et al.
MACROMOLECULES (2021)
Strategies for the Development of Conjugated Polymer Molecular Dynamics Force Fields Validated with Neutron and X-ray Scattering
Caitlyn M. Wolf et al.
ACS POLYMERS AU (2021)
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance
Hsin-Yu Ko et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Effects of Solvent Vapor Annealing on Morphology and Charge Transport of Poly(3-hexylthiophene) (P3HT) Films Incorporated with Preformed P3HT Nanowires
Mingu Jang et al.
POLYMERS (2020)
Assessment of molecular dynamics simulations for amorphous poly(3-hexylthiophene) using neutron and X-ray scattering experiments
Caitlyn M. Wolf et al.
SOFT MATTER (2019)
Atomistic modelling of entropy driven phase transitions between different crystal modifications in polymers: the case of poly(3-alkylthiophenes)
Mose Casalegno et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Light Harvesting for Organic Photovoltaics
Gordon J. Hedley et al.
CHEMICAL REVIEWS (2017)
Mechanical Properties of Organic Semiconductors for Stretchable, Highly Flexible, and Mechanically Robust Electronics
Samuel E. Root et al.
CHEMICAL REVIEWS (2017)
Nucleation, Growth, and Alignment of Poly(3-hexylthiophene) Nanofibers for High-Performance OFETs
Nils E. Persson et al.
ACCOUNTS OF CHEMICAL RESEARCH (2017)
Organic Optoelectronic Materials: Mechanisms and Applications
Oksana Ostroverkhova
CHEMICAL REVIEWS (2016)
General Force-Field Parametrization Scheme for Molecular Dynamics Simulations of Conjugated Materials in Solution
Jack Wildman et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Molecular Dynamics Simulation of Poly(3-Hexylthiophene) Helical Structure In Vacuo and in Amorphous Polymer Surrounding
Natalia I. Borzdun et al.
JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS (2016)
Recent Advances in Bulk Heterojunction Polymer Solar Cells
Luyao Lu et al.
CHEMICAL REVIEWS (2015)
Temperature-Dependent Dynamics of Polyalkylthiophene Conjugated Polymers: A Combined Neutron Scattering and Simulation Study
Anne A. Y. Guilbert et al.
CHEMISTRY OF MATERIALS (2015)
Morphological Origin of Charge Transport Anisotropy in Aligned Polythiophene Thin Films
Brendan T. O'Connor et al.
ADVANCED FUNCTIONAL MATERIALS (2014)
The Impact of Polydispersity and Molecular Weight on the Order-Disorder Transition in Poly(3-hexylthiophene)
Fabian Panzer et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Local Orientational Structure of a P3HT π-π Conjugated Network Investigated by X-ray Nanodiffraction
Christian Gutt et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Shear-Induced Solution Crystallization of Poly(3-hexylthiophene) (P3HT)
Jeong Jae Wie et al.
MACROMOLECULES (2014)
Regio-Regular Oligo and Poly(3-hexyl thiophene): Precise Structural Markers from the Vibrational Spectra of Oligomer Single Crystals.
Luigi Brambilla et al.
MACROMOLECULES (2014)
Quantifying Crystallinity in High Molar Mass Poly(3-hexylthiophene)
Chad R. Snyder et al.
MACROMOLECULES (2014)
Measuring Order in Regioregular Poly(3-hexylthiophene) with Solid-State 13C CPMAS NMR
Ryan C. Nieuwendaal et al.
ACS MACRO LETTERS (2014)
Controlling the Morphology and Performance of Bulk Heterojunctions in Solar Cells. Lessons Learned from the Benchmark Poly(3-hexylthiophene):[6,6]-Phenyl-C61-butyric Acid Methyl Ester System
Minh Trung Dang et al.
CHEMICAL REVIEWS (2013)
Intramolecular CH/ interactions in alkylaromatics: Monomer conformations for poly(3-alkylthiophene) atomistic models
Alberto Baggioli et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
Improved Force Field for Molecular Modeling of Poly(3-hexylthiophene)
Ram S. Bhatta et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Fibonacci's Route to Regioregular Oligo(3-hexylthiophene)s
Felix P. V. Koch et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Thermal and Structural Characteristics of Oligo(3-hexylthiophene)s (3HT)n, n=4-36
Felix Peter Vinzenz Koch et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Molecular Dynamics Simulation of Homogeneous Crystal Nucleation in Polyethylene
Peng Yi et al.
MACROMOLECULES (2013)
Coarse-grained simulations of the solution-phase self-assembly of poly(3-hexylthiophene) nanostructures
Kyra N. Schwarz et al.
NANOSCALE (2013)
The impact of molecular weight on microstructure and charge transport in semicrystalline polymer Semiconductors poly(3-hexylthiophene), a model study
Felix Peter Vinzenz Koch et al.
PROGRESS IN POLYMER SCIENCE (2013)
Controllable Processes for Generating Large Single Crystals of Poly(3-hexylthiophene)
Khosrow Rahimi et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)
Semiconducting π-Conjugated Systems in Field-Effect Transistors: A Material Odyssey of Organic Electronics
Chengliang Wang et al.
CHEMICAL REVIEWS (2012)
Accurate Force Field Development for Modeling Conjugated Polymers
Kateri H. DuBay et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Conformations and torsional potentials of poly(3-hexylthiophene) oligomers: Density functional calculations up to the dodecamer
Ram S. Bhatta et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2012)
Characterization of polymer-fullerene mixtures for organic photovoltaics by systematically coarse-grained molecular simulations
David M. Huang et al.
FLUID PHASE EQUILIBRIA (2011)
Structure and Morphology Control in Thin Films of Regioregular Poly(3-hexylthiophene)
Martin Brinkmann
JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS (2011)
Oriented Poly(3-hexylthiophene) Nanofibril with the π-π Stacking Growth Direction by Solvent Directional Evaporation
Jiangang Liu et al.
LANGMUIR (2011)
Effect of Solvent Evaporation Rate on Order-to-Disorder Phase Transition Behavior of Regioregular Poly(3-butylthiophene)
Yuan Yuan et al.
MACROMOLECULES (2011)
Temperature-Resolved Local and Macroscopic Charge Carrier Transport in Thin P3HT Layers
Patrick Pingel et al.
ADVANCED FUNCTIONAL MATERIALS (2010)
Molecular Modeling of Crystalline Alkylthiophene Oligomers and Polymers
Margherita Moreno et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Form II Poly(3-butylthiophene): Crystal Structure and Preferred Orientation in Spherulitic Thin Films
Annamaria Buono et al.
MACROMOLECULES (2010)
Temperature and Molecular Weight Dependent Hierarchical Equilibrium Structures in Semiconducting Poly(3-hexylthiophene)
Zhiyong Wu et al.
MACROMOLECULES (2010)
Strategies for Increasing the Efficiency of Heterojunction Organic Solar Cells: Material Selection and Device Architecture
Paul Heremans et al.
ACCOUNTS OF CHEMICAL RESEARCH (2009)
Controlling Poly(3-hexylthiophene) Crystal Dimension: Nanowhiskers and Nanoribbons
Jianhua Liu et al.
MACROMOLECULES (2009)
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
Berk Hess et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Morphology and crystalline transition of poly (3-butylthiophene) associated with its polymorphic modifications
Guanghao Lu et al.
MACROMOLECULES (2008)
X-ray structural and crystallinity studies of low and high molecular weight poly(3-hexylthiophene)
S. Joshi et al.
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE (2008)
Achieving perpendicular alignment of rigid polythiophene backbones to the substrate by using solvent-vapor treatment
Guanghao Lu et al.
ADVANCED MATERIALS (2007)
Canonical sampling through velocity rescaling
Giovanni Bussi et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Effect of molecular weight on the structure and morphology of oriented thin films of regioregular poly(3-hexylthiophene) grown by directional epitaxial solidification
Martin Brinkmann et al.
ADVANCED FUNCTIONAL MATERIALS (2007)
GROMACS: Fast, flexible, and free
D Van der Spoel et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Dependence of regioregular poly(3-hexylthiophene) film morphology and field-effect mobility on molecular weight
RJ Kline et al.
MACROMOLECULES (2005)
Development and testing of a general amber force field
JM Wang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6
C Oostenbrink et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Computational reinvestigation of the bithiophene torsion potential
G Raos et al.
CHEMICAL PHYSICS LETTERS (2003)
Controlling the field-effect mobility of regioregular polythiophene by changing the molecular weight
RJ Kline et al.
ADVANCED MATERIALS (2003)
From molecules to solids with the DMol3 approach
B Delley
JOURNAL OF CHEMICAL PHYSICS (2000)
Share Paper
