Theoretical study on the torsional potential of alkyl, donor, and acceptor substituted bithiophene: the hidden role of noncovalent interaction and backbone conjugation

Delocalization Error and “Functional Tuning” in Kohn–Sham Calculations of Molecular Properties

(2014) Jochen Autschbach et al.   ACCOUNTS OF CHEMICAL RESEARCH

Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error

(2014) Christopher Sutton et al.   JOURNAL OF CHEMICAL PHYSICS

Thermally-assisted-occupation density functional theory with generalized-gradient approximations

(2014) Jeng-Da Chai   JOURNAL OF CHEMICAL PHYSICS

Controlling Conformations of Diketopyrrolopyrrole-Based Conjugated Polymers: Role of Torsional Angle

(2014) Catherine Kanimozhi et al.   Journal of Physical Chemistry C

Control of Polymer-Packing Orientation in Thin Films through Synthetic Tailoring of Backbone Coplanarity

(2013) Mark S. Chen et al.   CHEMISTRY OF MATERIALS

Side Chain Engineering in Solution-Processable Conjugated Polymers

(2013) Jianguo Mei et al.   CHEMISTRY OF MATERIALS

Intramolecular CH/π interactions in alkylaromatics: Monomer conformations for poly(3-alkylthiophene) atomistic models

(2013) Alberto Baggioli et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Impact of Regiochemistry and Isoelectronic Bridgehead Substitution on the Molecular Shape and Bulk Organization of Narrow Bandgap Chromophores

(2013) Gregory C. Welch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Dialkoxybithiazole: A New Building Block for Head-to-Head Polymer Semiconductors

(2013) Xugang Guo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effects of Olefin Content and Alkyl Chain Placement on Optoelectronic and Morphological Properties in Poly(thienylene vinylenes)

(2013) Joshua C. Speros et al.   MACROMOLECULES

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

(2013) Bryan McCulloch et al.   MACROMOLECULES

On the inter-ring torsion potential of regioregular P3HT: a first principles reexamination with explicit side chains

(2013) Alberto Baggioli et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rational design on n-type organic materials for high performance organic photovoltaics

(2013) Christos L. Chochos et al.   RSC Advances

Perylene Imides for Organic Photovoltaics: Yesterday, Today, and Tomorrow

(2012) Chen Li et al.   ADVANCED MATERIALS

Density functional theory with fractional orbital occupations

(2012) Jeng-Da Chai   JOURNAL OF CHEMICAL PHYSICS

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

(2012) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

Molecular energy level modulation by changing the position of electron-donating side groups

(2012) Ye Huang et al.   JOURNAL OF MATERIALS CHEMISTRY

Influence of Backbone Rigidness on Single Chain Conformation of Thiophene-Based Conjugated Polymers

(2012) Zhongjian Hu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Optically Active, Amphiphilic Poly(meta-phenylene ethynylene)s: Synthesis, Hydrogen-Bonding Enforced Helix Stability, and Direct AFM Observation of Their Helical Structures

(2012) Motonori Banno et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Bithiopheneimide–Dithienosilole/Dithienogermole Copolymers for Efficient Solar Cells: Information from Structure–Property–Device Performance Correlations and Comparison to Thieno[3,4-c]pyrrole-4,6-dione Analogues

(2012) Xugang Guo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Combining Electron-Neutral Building Blocks with Intramolecular “Conformational Locks” Affords Stable, High-Mobility P- and N-Channel Polymer Semiconductors

(2012) Hui Huang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis, Characterization, and Transistor and Solar Cell Applications of a Naphthobisthiadiazole-Based Semiconducting Polymer

(2012) Itaru Osaka et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

p/n Switching of Ambipolar Bithiazole–Benzothiadiazole-Based Polymers in Photovoltaic Cells

(2012) Bijitha Balan et al.   MACROMOLECULES

Rational Design of High Performance Conjugated Polymers for Organic Solar Cells

(2012) Huaxing Zhou et al.   MACROMOLECULES

Conjugated Polymer Consisting of Quinacridone and Benzothiadiazole as Donor Materials for Organic Photovoltaics: Coplanar Property of Polymer Backbone

(2012) Ho-Jun Song et al.   MACROMOLECULES

Hypervalent Nonbonded Interactions of a Divalent Sulfur Atom. Implications in Protein Architecture and the Functions

(2012) Michio Iwaoka et al.   MOLECULES

Conformations and torsional potentials of poly(3-hexylthiophene) oligomers: Density functional calculations up to the dodecamer

(2012) Ram S. Bhatta et al.   Computational and Theoretical Chemistry

n-Channel Semiconductor Materials Design for Organic Complementary Circuits

(2011) Hakan Usta et al.   ACCOUNTS OF CHEMICAL RESEARCH

New Solution-Processable Electron Transport Materials for Highly Efficient Blue Phosphorescent OLEDs

(2011) Eilaf Ahmed et al.   ADVANCED FUNCTIONAL MATERIALS

Thienoacene-Based Organic Semiconductors

(2011) Kazuo Takimiya et al.   ADVANCED MATERIALS

High-Efficiency Solution-Processed Small Molecule Electrophosphorescent Organic Light-Emitting Diodes

(2011) Min Cai et al.   ADVANCED MATERIALS

Alkyl chain engineering on a dithieno[3,2-b:2′,3′-d]silole-alt-dithienylthiazolo[5,4-d]thiazole copolymer toward high performance bulk heterojunction solar cells

(2011) Zhi-Guo Zhang et al.   CHEMICAL COMMUNICATIONS

Sulfonyl: a new application of electron-withdrawing substituent in highly efficient photovoltaic polymer

(2011) Ye Huang et al.   CHEMICAL COMMUNICATIONS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Photochemical stability of π-conjugated polymers for polymer solar cells: a rule of thumb

(2011) Matthieu Manceau et al.   JOURNAL OF MATERIALS CHEMISTRY

Are we there yet? Design of better conjugated polymers for polymer solar cells

(2011) Hae Jung Son et al.   JOURNAL OF MATERIALS CHEMISTRY

Regioregularity and Single Polythiophene Chain Conformation

(2011) Takuji Adachi et al.   Journal of Physical Chemistry Letters

Effects of substituted side-chain position on donor-acceptor conjugated copolymers

(2011) Sang Kyu Lee et al.   JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY

3,4-Disubstituted Polyalkylthiophenes for High-Performance Thin-Film Transistors and Photovoltaics

(2011) Sangwon Ko et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tuning charge transport in solution-sheared organic semiconductors using lattice strain

(2011) Gaurav Giri et al.   NATURE

Dihydrogen contacts in alkanes are subtle but not faint

(2011) Jorge Echeverría et al.   Nature Chemistry

Facile Synthesis of 3-Alkoxy-4-cyanothiophenes As New Building Blocks for Donor−Acceptor Conjugated Systems

(2011) Noémie Hergué et al.   ORGANIC LETTERS

Molecular Design and Synthetic Approaches to Electron-Transporting Organic Transistor Semiconductors†

(2010) Byung Jun Jung et al.   CHEMISTRY OF MATERIALS

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

(2010) Antonio Facchetti   CHEMISTRY OF MATERIALS

Theoretical and Electrochemical Analysis of Poly(3,4-alkylenedioxythiophenes): Electron-Donating Effects and Onset of p-Doped Conductivity

(2010) Stephen E. Burkhardt et al.   Journal of Physical Chemistry C

Ladder-Type Oligo-p-phenylene-Containing Copolymers with High Open-Circuit Voltages and Ambient Photovoltaic Activity

(2010) Qingdong Zheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Torsion Potential in Polydiacetylene: Accurate Computations on Oligomers Extrapolated to the Polymer Limit

(2010) John S. Sears et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Impact of the Alkyl Side Chains on the Optoelectronic Properties of a Series of Photovoltaic Low-Band-Gap Copolymers

(2010) Laure Biniek et al.   MACROMOLECULES

Synthesis of Light-Emitting Conjugated Polymers for Applications in Electroluminescent Devices

(2009) Andrew C. Grimsdale et al.   CHEMICAL REVIEWS

Examining the Planarity of Poly(3,4-ethylenedioxythiophene): Consideration of Self-Rigidification, Electronic, and Geometric Effects

(2009) Jordi Poater et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Importance of Side Chains and Backbone Length in Defect Modeling of Poly(3-alkylthiophenes)

(2009) Seth B. Darling et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Planar Copolymer for High Efficiency Polymer Solar Cells

(2009) Ruiping Qin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis, Structural Characterization, and Unusual Field-Effect Behavior of Organic Transistor Semiconductor Oligomers: Inferiority of Oxadiazole Compared with Other Electron-Withdrawing Subunits

(2009) Taegweon Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Low-Bandgap Pyrazine Polymers: Ladder-Type Connectivity by Intramolecular S···N(sp2) Interactions and Hydrogen Bonds

(2009) Yong-Hui Tian et al.   MACROMOLECULES

Polymer solar cells with enhanced open-circuit voltage and efficiency

(2009) Hsiang-Yu Chen et al.   Nature Photonics

Direct Conformational Analysis of a 10 nm Long Oligothiophene Wire

(2008) Fumitaka Nishiyama et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Influence of the Polymerization Methodology on the Regioregularity and Chiroptical Properties of Poly(alkylthiothiophene)s

(2008) Steven Vandeleene et al.   MACROMOLECULES

Evidence for the contribution of sulfur–bromine intramolecular interactions to the self-rigidification of thiophene-based π-conjugated systems

(2008) Noémie Hergué et al.   NEW JOURNAL OF CHEMISTRY