Modeling of photoactive conjugated donor–acceptor copolymers: the effect of the exact HF exchange in DFT functionals on geometries and gap energies of oligomer and periodic models

Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0–0 Electronic Excitation Energies

(2014) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Structural and Conformational Dispersion in the Rational Design of Conjugated Polymers

(2014) Nicholas E. Jackson et al.   MACROMOLECULES

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

Conjugated donor–acceptor (D–A) copolymers in inverted organic solar cells – a combined experimental and modelling study

(2013) Venla Manninen et al.   Journal of Materials Chemistry A

Visibly Transparent Polymer Solar Cells Produced by Solution Processing

(2012) Chun-Chao Chen et al.   ACS Nano

Intermixing at the Pentacene-Fullerene Bilayer Interface: A Molecular Dynamics Study

(2012) Yao-Tsung Fu et al.   ADVANCED MATERIALS

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

Methodological aspects of the quantum-chemical description of interface dipoles at tetrathiafulvalene/tetracyanoquinodimethane interfaces

(2012) T. Van Regemorter et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Reviewing Extrapolation Procedures of the Electronic Properties on the π-Conjugated Polymer Limit

(2012) Juan Torras et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A vinylene-linked benzo[1,2-b:4,5-b']dithiophene-2,1,3-benzothiadiazole low-bandgap polymer

(2012) Alessandro Abbotto et al.   JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY

Tandem polymer solar cells featuring a spectrally matched low-bandgap polymer

(2012) Letian Dou et al.   Nature Photonics

Polymer solar cells

(2012) Gang Li et al.   Nature Photonics

Ab initiocomplex band structure of conjugated polymers: Effects of hydrid density functional theory andGWschemes

(2012) Andrea Ferretti et al.   PHYSICAL REVIEW B

Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces

(2012) Tanguy Van Regemorter et al.   THEORETICAL CHEMISTRY ACCOUNTS

Density functional theory [B3LYP/6-311G(d,p)] study of a new copolymer based on carbazole and (3,4-Ethylenedioxythiophene) in their aromatic and polaronic states

(2011) Z. El Malki et al.   JOURNAL OF APPLIED POLYMER SCIENCE

Comparing modern density functionals for conjugated polymer band structures: Screened hybrid, Minnesota, and Rung 3.5 approximations

(2011) Benjamin G. Janesko   JOURNAL OF CHEMICAL PHYSICS

Improved Prediction of Properties of π-Conjugated Oligomers with Range-Separated Hybrid Density Functionals

(2011) Ulrike Salzner et al.   Journal of Chemical Theory and Computation

Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case

(2011) Gjergji Sini et al.   Journal of Chemical Theory and Computation

The Role of Intermolecular Interactions in Solid State Fluorescent Conjugated Polymer Chemosensors

(2011) Sherryllene S. Pinnock et al.   JOURNAL OF FLUORESCENCE

Selenophene-DPP donor–acceptor conjugated polymer for high performance ambipolar field effect transistor and nonvolatile memory applications

(2011) Hsiang-Wei Lin et al.   JOURNAL OF MATERIALS CHEMISTRY

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

Theoretical Study of the Effect of Alkyl and Alkoxy Lateral Chains on the Structural and Electronic Properties of π-Conjugated Polymers Consisting of Phenylethynyl-1,3,4-thiadiazole

(2011) José M. Granadino-Roldán et al.   Journal of Physical Chemistry C

Cascade hole transport in efficient green phosphorescent light-emitting devices achieved by layer-by-layer solution deposition using photocrosslinkable-conjugated polymers containing oxetane side-chain moieties

(2011) Jicheol Shin et al.   JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY

Photovoltaic response to structural modifications on a series of conjugated polymers based on 2-aryl-2H-benzotriazoles

(2011) Felix M. Pasker et al.   JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY

Atomistic Band Gap Engineering in Donor–Acceptor Polymers

(2011) Gregory L. Gibson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Highly Selective and Sensitive Detection of Cyanide by a Reaction-Based Conjugated Polymer Chemosensor

(2011) Xiaofu Wu et al.   MACROMOLECULES

PBC-DFT Applied to Donor−Acceptor Copolymers in Organic Solar Cells: Comparisons between Theoretical Methods and Experimental Data

(2011) Ted M. Pappenfus et al.   MACROMOLECULES

Molecular designing and DFT investigation of novel alternating donor–acceptor dibenzo[b,d]thiophen-based systems: from monomer to polymer

(2011) Lidan Deng et al.   STRUCTURAL CHEMISTRY

Tuning the electronic structures and optical properties of fluorene-based donor–acceptor copolymers by changing the acceptors: a theoretical study

(2011) Yanling Wang et al.   THEORETICAL CHEMISTRY ACCOUNTS

A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells

(2011) Chad Risko et al.   Chemical Science

Synthesis, photophysics, and photovoltaic properties of low-band gap conjugated polymers based on thieno[3,4-c]pyrrole-4,6-dione: a combined experimental and computational study

(2011) Zhenghuan Lin et al.   RSC Advances

Conjugated Polymer Based on Polycyclic Aromatics for Bulk Heterojunction Organic Solar Cells: A Case Study of Quadrathienonaphthalene Polymers with 2% Efficiency

(2010) Shengqiang Xiao et al.   ADVANCED FUNCTIONAL MATERIALS

Electronic Processes at Organic−Organic Interfaces: Insight from Modeling and Implications for Opto-electronic Devices†

(2010) David Beljonne et al.   CHEMISTRY OF MATERIALS

Electronic band structure of alternating fluorene-oxadiazole conjugated copolymer – A 1D solid-state DFT study

(2010) Lin Ling et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Koopmans’ springs to life

(2009) Ulrike Salzner et al.   JOURNAL OF CHEMICAL PHYSICS

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

Understanding on absorption and fluorescence electronic transitions of carbazole-based conducting polymers: TD-DFT approaches

(2009) Songwut Suramitr et al.   THEORETICAL CHEMISTRY ACCOUNTS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

A Fluorescent Chemosensor for Transition-Metal Ions Based on Optically Active Polybinaphthyl and 2,2′-Bipyridine

(2008) Yan Liu et al.   MACROMOLECULAR CHEMISTRY AND PHYSICS

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

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