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

A Strategy for Revealing the Packing in Semicrystalline π-Conjugated Polymers: Crystal Structure of Bulk Poly-3-hexyl-thiophene (P3HT)

(2012) Dmytro Dudenko et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Accurate Force Field Development for Modeling Conjugated Polymers

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

A Solid State Density Functional Study of Crystalline Thiophene-Based Oligomers and Polymers

(2012) Antonino Famulari et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Challenges for Density Functional Theory

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

McMurry Coupling of Diformyldithienylacetylene: Synthesis of [24]-, [36]-, and [48]Annulenes Composed of Thiophene, Acetylene, and Ethylene Units

(2011) Masahiko Iyoda et al.   HETEROCYCLES

Polymorphism and Structural Transition around 54 °C in Regioregular Poly(3-hexylthiophene) with High Crystallinity As Revealed by Infrared Spectroscopy

(2011) Yuan Yuan et al.   MACROMOLECULES

Structure and X-ray spectrum of crystalline poly(3-hexylthiophene) from DFT-van der Waals calculations

(2011) Renato Colle et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Experimental and theoretical determination of the accurate CH/π interaction energies in benzene–alkane clusters: correlation between interaction energy and polarizability

(2011) Asuka Fujii et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The CH/π hydrogen bond in chemistry. Conformation, supramolecules, optical resolution and interactions involving carbohydrates

(2011) Motohiro Nishio   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

Synthesis and Electropolymerization of Hexadecyl Functionalized Bithiophene and Thieno[3,2-b]thiophene End-Capped with EDOT and EDTT Units

(2010) Greg J. McEntee et al.   CHEMISTRY OF MATERIALS

Molecular Modeling of Crystalline Alkylthiophene Oligomers and Polymers

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

Packing Structure of Poly(3-hexylthiophene) Crystal: Ab Initio and Molecular Dynamics Studies

(2010) Sefa Dag et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Self-Assembling of Poly(3-hexylthiophene)

(2010) Claudio Melis et al.   Journal of Physical Chemistry C

Structural Model of Regioregular Poly(3-hexylthiophene) Obtained by Electron Diffraction Analysis

(2010) Navaphun Kayunkid et al.   MACROMOLECULES

Influence of the semiconductor thickness on the charge carrier mobility in P3HT organic field-effect transistors in top-gate architecture on flexible substrates

(2010) Benedikt Gburek et al.   ORGANIC ELECTRONICS

Computational Study of the Structure and Charge-Transfer Parameters in Low-Molecular-Mass P3HT

(2009) David L. Cheung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Realistic Description of the Charge Carrier Wave Function in Microcrystalline Polymer Semiconductors

(2009) D. L. Cheung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural and electronic properties of poly(3-hexylthiophene)π-stacked crystals

(2009) Arnaud Maillard et al.   PHYSICAL REVIEW B

Ordered Stacking of Regioregular Head-to-Tail Polyalkylthiophenes: Insights from the Crystal Structure of Form I′ Poly(3-n-butylthiophene)

(2008) Paolo Arosio et al.   CHEMISTRY OF MATERIALS

Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: A solution to the problem

(2008) David Asturiol et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic optimization of long-range corrected hybrid density functionals

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

Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane

(2008) Roman M. Balabin   JOURNAL OF CHEMICAL PHYSICS

Isolating the Effect of Torsional Defects on Mobility and Band Gap in Conjugated Polymers

(2008) Seth B. Darling   JOURNAL OF PHYSICAL CHEMISTRY B

Giant Thienylene-Acetylene-Ethylene Macrocycles with Large Two-Photon Absorption Cross Section and Semishape-Persistence

(2008) Michele Williams-Harry et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Hybrid solar cells

(2007) Serap Günes et al.   INORGANICA CHIMICA ACTA