The correspondence between the conformational and chromophoric properties of amorphous conjugated polymers in mesoscale condensed systems

Relating Chromophoric and Structural Disorder in Conjugated Polymers

(2017) Lena Simine et al.   Journal of Physical Chemistry Letters

Universal Exciton Size in Organic Polymers is Determined by Nonlocal Orbital Exchange in Time-Dependent Density Functional Theory

(2017) Stefanie A. Mewes et al.   Journal of Physical Chemistry Letters

Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions

(2016) Jan-Michael Y. Carrillo et al.   ACS Nano

Insight into the Excited State Electronic and Structural Properties of the Organic Photovoltaic Donor Polymer Poly(thieno[3,4-b]thiophene benzodithiophene) by Means of ab Initio and Density Functional Theory

(2016) Itamar Borges et al.   Journal of Physical Chemistry C

Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations

(2016) Stefanie A. Mewes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Recent research progress of polymer donor/polymer acceptor blend solar cells

(2016) Hiroaki Benten et al.   Journal of Materials Chemistry A

Spectroscopic and Intensity Modulated Photocurrent Imaging of Polymer/Fullerene Solar Cells

(2015) Yongqian Gao et al.   ACS Applied Materials & Interfaces

Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductor Nanostructures

(2015) Svetlana Kilina et al.   CHEMICAL REVIEWS

Colloidal Aggregate and Gel Incubated by Amorphous Conjugated Polymer in Hybrid-Solvent Medium

(2015) Rong H. Guo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Conformational Order in Aggregates of Conjugated Polymers

(2015) Nicholas E. Jackson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conformation-Dependent Photostability among and within Single Conjugated Polymers

(2015) Heungman Park et al.   NANO LETTERS

Theoretical studies of molecular orientation and charge recombination in poly-paraphenylenevinylene light-emitting diodes

(2015) Koharu Aikawa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Developing accurate molecular mechanics force fields for conjugated molecular systems

(2015) Hainam Do et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ultrafast Energy Transfer between Disordered and Highly Planarized Chains of Poly[2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene] (MEH-PPV)

(2015) Thomas Unger et al.   ACS Macro Letters

Mesoscopic Features of Charge Generation in Organic Semiconductors

(2014) Brett M. Savoie et al.   ACCOUNTS OF CHEMICAL RESEARCH

H- and J-Aggregate Behavior in Polymeric Semiconductors

(2014) Frank C. Spano et al.   Annual Review of Physical Chemistry

Bulk Heterojunction Solar Cells: Morphology and Performance Relationships

(2014) Ye Huang et al.   CHEMICAL REVIEWS

Electronic Excited States in Amorphous MEH-PPV Polymers from Large-Scale First Principles Calculations

(2014) Haibo Ma et al.   Journal of Chemical Theory and Computation

Chromophore Bending Controls Fluorescence Lifetime in Single Conjugated Polymer Chains

(2014) Takuji Adachi et al.   Journal of Physical Chemistry Letters

Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures

(2014) Stefanie A. Bäppler et al.   PHYSICAL REVIEW A

Influence of Molecular Conformations and Microstructure on the Optoelectronic Properties of Conjugated Polymers

(2014) Ioan Botiz et al.   Materials

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

(2013) Minh Trung Dang et al.   CHEMICAL REVIEWS

Effect of the Side-Chain-Distribution Density on the Single-Conjugated-Polymer-Chain Conformation

(2013) Zhongjian Hu et al.   CHEMPHYSCHEM

Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations

(2013) Aditya N. Panda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Mechanical Manipulation of Photophysical Properties of Single Conjugated Polymer Nanoparticles

(2013) Hiroyuki Kobayashi et al.   Journal of Physical Chemistry Letters

Effect of Packing on Formation of Deep Carrier Traps in Amorphous Conjugated Polymers

(2013) Svetlana Kilina et al.   Journal of Physical Chemistry Letters

Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System

(2013) Itamar Borges et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Relation between Structure and Electronic Properties of Amorphous MEH-PPV Polymers

(2013) Ting Qin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2013) Carl Poelking et al.   MACROMOLECULES

Phase Transition and Gels in Conjugated Polymer Solutions

(2013) Cheng K. Lee et al.   MACROMOLECULES

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

(2013) Eric Jankowski et al.   MACROMOLECULES

New insights into the dynamics and morphology of P3HT:PCBM active layers in bulk heterojunctions

(2013) Jan-Michael Y. Carrillo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conformational disorder in energy transfer: beyond Förster theory

(2013) Tammie Nelson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Contribution of chromophores with different numbers of repeat units to overall emission of MEH–PPV: An experimental and simulation study

(2013) Mahdi Samadi Khoshkhoo et al.   POLYMER

Structure and Morphology Control in Thin Films of Conjugated Polymers for an Improved Charge Transport

(2013) Haiyang Wang et al.   Polymers

Correlating molecular morphology with optoelectronic function in solar cells based on low band-gap copolymer:fullerene blends

(2013) Tao Wang et al.   Journal of Materials Chemistry C

Conformation and Energy Transfer in Single Conjugated Polymers

(2012) Joshua C. Bolinger et al.   ACCOUNTS OF CHEMICAL RESEARCH

Use of X-Ray Diffraction, Molecular Simulations, and Spectroscopy to Determine the Molecular Packing in a Polymer-Fullerene Bimolecular Crystal

(2012) Nichole Cates Miller et al.   ADVANCED MATERIALS

Accurate Force Field Development for Modeling Conjugated Polymers

(2012) Kateri H. DuBay et al.   Journal of Chemical Theory and Computation

Role of Geometric Distortion and Polarization in Localizing Electronic Excitations in Conjugated Polymers

(2012) Iffat H. Nayyar et al.   Journal of Chemical Theory and Computation

Solvent Vapor Annealing of Single Conjugated Polymer Chains: Building Organic Optoelectronic Materials from the Bottom Up

(2012) Jan Vogelsang et al.   Journal of Physical Chemistry Letters

Can computational approaches aid in untangling the inherent complexity of practical organic photovoltaic systems?

(2012) Bobby G. Sumpter et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Controlled Conjugated Backbone Twisting for an Increased Open-Circuit Voltage while Having a High Short-Circuit Current in Poly(hexylthiophene) Derivatives

(2012) Sangwon Ko et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An Order–Disorder Transition in the Conjugated Polymer MEH-PPV

(2012) Anna Köhler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spectral multitude and spectral dynamics reflect changing conjugation length in single molecules of oligophenylenevinylenes

(2012) Hiroyuki Kobayashi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Role of Driving Energy and Delocalized States for Charge Separation in Organic Semiconductors

(2012) A. A. Bakulin et al.   SCIENCE

Effect of Fullerene Intercalation on the Conformation and Packing of Poly-(2-methoxy-5-(3′-7′-dimethyloctyloxy)-1,4-phenylenevinylene)

(2011) Adam J. Wise et al.   ACS Applied Materials & Interfaces

Chromophores in Conjugated Polymers-All Straight?

(2011) John M. Lupton   CHEMPHYSCHEM

Dynamic Structure Factor for Large Aggregate Clusters with Internal Motions: A Self-Consistent Light-Scattering Study on Conjugated Polymer Solutions

(2011) Yu H. Wen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules

(2011) Tammie Nelson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Twist Angle Plays an Important Role in Photophysical Properties of a Donor–Acceptor-Type Conjugated Polymer: A Combined Ensemble and Single-Molecule Study

(2011) Satoshi Habuchi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Relation between Microstructure and Charge Transport in Polymers of Different Regioregularity

(2011) David P. McMahon et al.   Journal of Physical Chemistry C

Localization of Electronic Excitations in Conjugated Polymers Studied by DFT

(2011) Iffat H. Nayyar et al.   Journal of Physical Chemistry Letters

Controlling Chain Conformation in Conjugated Polymers Using Defect Inclusion Strategies

(2011) Giannis Bounos et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Manipulation on the Morphology and Electrical Properties of Aligned Electrospun Nanofibers of Poly(3-hexylthiophene) for Field-Effect Transistor Applications

(2011) Jung-Yao Chen et al.   MACROMOLECULES

Structural variability and dynamics of the P3HT/PCBM interface and its effects on the electronic structure and the charge-transfer rates in solar cells

(2011) Tao Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

When Function Follows Form: Effects of Donor Copolymer Side Chains on Film Morphology and BHJ Solar Cell Performance

(2010) Jodi M. Szarko et al.   ADVANCED MATERIALS

Effects of Intercalation on the Hole Mobility of Amorphous Semiconducting Polymer Blends

(2010) Nichole C. Cates et al.   CHEMISTRY OF MATERIALS

Backbone Curvature in Polythiophenes

(2010) Ralph Rieger et al.   CHEMISTRY OF MATERIALS

Electronic Energy Transfer and Quantum-Coherence in π-Conjugated Polymers†

(2010) Inchan Hwang et al.   CHEMISTRY OF MATERIALS

Molecular Modeling of Crystalline Alkylthiophene Oligomers and Polymers

(2010) Margherita Moreno et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Highly Ordered Single Conjugated Polymer Chain Rod Morphologies

(2010) Takuji Adachi et al.   Journal of Physical Chemistry C

Chain Length and Substituent Effects on the Formation of Excimer-Like States in Nanoaggregates of CN-PPV Model Oligomers

(2010) Gizelle A. Sherwood et al.   Journal of Physical Chemistry C

Hybrid Solvents Incubated π−π Stacking in Quenched Conjugated Polymer Resolved by Multiscale Computation

(2010) Cheng K. Lee et al.   MACROMOLECULES

Molecular weight dependence of emission intensity and emitting sites distribution within single conjugated polymer molecules

(2010) Satoshi Habuchi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Bimolecular Crystals of Fullerenes in Conjugated Polymers and the Implications of Molecular Mixing for Solar Cells

(2009) A. C. Mayer et al.   ADVANCED FUNCTIONAL MATERIALS

Charge-transfer complexes of conjugated polymers as intermediates in charge photogeneration for organic photovoltaics

(2009) Artem A. Bakulin et al.   CHEMICAL PHYSICS LETTERS

Effect of PCBM Concentration on Photoluminescence Properties of Composite MEH-PPV/PCBM Nanoparticles Investigated by a Franck-Condon Analysis of Single-Particle Emission Spectra

(2009) Daeri Tenery et al.   CHEMPHYSCHEM

Nonadiabatic Mixed Quantum−Classical Dynamic Simulation of π-Stacked Oligophenylenevinylenes

(2009) Fabio Sterpone et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modeling the Dynamics of Chromophores in Conjugated Polymers: The Case of Poly(2-methoxy-5-(2′-ethylhexyl)oxy 1,4-phenylene vinylene) (MEH-PPV)

(2009) Caroline De Leener et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Conformation-Related Exciton Localization and Charge-Pair Formation in Polythiophenes: Ensemble and Single-Molecule Study

(2009) Toshikazu Sugimoto et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular structure and phase behaviour of hairy-rod polymers

(2009) David L. Cheung et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coherent Intrachain Energy Migration in a Conjugated Polymer at Room Temperature

(2009) E. Collini et al.   SCIENCE

Electronic Structure of Self-Assembled Amorphous Polyfluorenes

(2008) Svetlana Kilina et al.   ACS Nano

Application of the fragment molecular orbital method for determination of atomic charges on polypeptides. II. Towards an improvement of force fields used for classical molecular dynamics simulations

(2008) Yoshio Okiyama et al.   CHEMICAL PHYSICS LETTERS

Charge patching method for electronic structure of organic systems

(2008) Nenad Vukmirović et al.   JOURNAL OF CHEMICAL PHYSICS

Single particle spectroscopy on composite MEH-PPV/PCBM nanoparticles

(2008) Daeri Tenery et al.   JOURNAL OF LUMINESCENCE

How Chromophore Shape Determines the Spectroscopy of Phenylene−Vinylenes:  Origin of Spectral Broadening in the Absence of Aggregation

(2008) K. Becker et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Single-Chain and Aggregation Properties of Semiconducting Polymer Solutions Investigated by Coarse-Grained Langevin Dynamics Simulation

(2008) Cheng K. Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic Structure of Disordered Conjugated Polymers: Polythiophenes

(2008) Nenad Vukmirović et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Conformational Disorder and Ultrafast Exciton Relaxation in PPV-family Conjugated Polymers

(2008) Tieneke E. Dykstra et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS