Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: A path to ambipolar organic-based materials?

Noncovalent π⋅⋅⋅π interaction between graphene and aromatic molecule: Structure, energy, and nature

(2014) Weizhou Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of TIPS-Functionalization and Perhalogenation on the Electronic, Optical, and Transport Properties of Angular and Compact Dibenzochrysene

(2014) R. Cardia et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computational Study of the Effect of Dispersion Interactions on the Thermochemistry of Aggregation of Fused Polycyclic Aromatic Hydrocarbons as Model Asphaltene Compounds in Solution

(2014) Leonardo Moreira da Costa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Intramolecular reorganization energy in zinc phthalocyanine and its fluorinated derivatives: a joint experimental and theoretical study

(2013) Demetrio A. da Silva Filho et al.   CHEMICAL COMMUNICATIONS

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

(2013) Michele Pavanello et al.   JOURNAL OF CHEMICAL PHYSICS

Differences in the Sublimation Energy of Benzene and Hexahalogenbenzenes Are Caused by Dispersion Energy

(2013) Jakub Trnka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Enhanced Performance and Fermi-Level Estimation of Coronene-Derived Graphene Transistors on Self-Assembled Monolayer Modified Substrates in Large Areas

(2013) Xi Wan et al.   Journal of Physical Chemistry C

Understanding the Density Functional Dependence of DFT-Calculated Electronic Couplings in Organic Semiconductors

(2013) Christopher Sutton et al.   Journal of Physical Chemistry Letters

Terazulene: A High-Performance n-Type Organic Field-Effect Transistor Based on Molecular Orbital Distribution Control

(2013) Yuji Yamaguchi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Integrated Materials Design of Organic Semiconductors for Field-Effect Transistors

(2013) Jianguo Mei et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An efficient strategy for improving carrier transport performance – Introducing fluorine into aryl substituted tetracene

(2013) Bing Zhang et al.   ORGANIC ELECTRONICS

Describing curved–planar π–π interactions: modeled by corannulene, pyrene and coronene

(2013) Jiewei Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Organic n-type materials for charge transport and charge storage applications

(2013) Monika Stolar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Development of n-type organic semiconductors for thin film transistors: a viewpoint of molecular design

(2013) Xike Gao et al.   Journal of Materials Chemistry C

High-Mobility Field Effect Transistors Based on Supramolecular Charge Transfer Nanofibres

(2012) Abhay A. Sagade et al.   ADVANCED MATERIALS

Controlling the local arrangements of π-stacked polycyclic aromatic hydrocarbons through substituent effects

(2012) Steven E. Wheeler   CRYSTENGCOMM

Charge Migration in Organic Materials: Can Propagating Charges Affect the Key Physical Quantities Controlling Their Motion?

(2012) Caroline Gollub  et al.   ISRAEL JOURNAL OF CHEMISTRY

Application of double-hybrid density functionals to charge transfer in N-substituted pentacenequinones

(2012) J. C. Sancho-García   JOURNAL OF CHEMICAL PHYSICS

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

(2012) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Implementation of empirical dispersion corrections to density functional theory for periodic systems

(2012) Werner Reckien et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effect of Imide Functionalization on the Electronic, Optical, and Charge Transport Properties of Coronene: A Theoretical Study

(2012) Somananda Sanyal et al.   Journal of Physical Chemistry C

A Benchmark Comparison of σ/σ and π/π Dispersion: the Dimers of Naphthalene and Decalin, and Coronene and Perhydrocoronene

(2012) Tomasz Janowski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Recent progress of n-type organic semiconducting small molecules for organic field-effect transistors

(2012) Qing Meng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rethinking the term “pi-stacking”

(2012) Chelsea R. Martinez et al.   Chemical Science

Role of Molecular Order and Solid-State Structure in Organic Field-Effect Transistors

(2011) Marta Mas-Torrent et al.   CHEMICAL REVIEWS

Semiconducting π-Conjugated Systems in Field-Effect Transistors: A Material Odyssey of Organic Electronics

(2011) Chengliang Wang et al.   CHEMICAL REVIEWS

Charge transport in high mobility molecular semiconductors: classical models and new theories

(2011) Alessandro Troisi   CHEMICAL SOCIETY REVIEWS

Nonorthogonality Problem and Effective Electronic Coupling Calculation: Application to Charge Transfer in π-Stacks Relevant to Biochemistry and Molecular Electronics

(2011) Agostino Migliore   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Local Nature of Substituent Effects in Stacking Interactions

(2011) Steven E. Wheeler   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electron Transport in Pure and Doped Hematite

(2011) Peilin Liao et al.   NANO LETTERS

Columnar self-assembly of a 3D-persulfurated coronene asterisk. The dominant role of aryl-sulfur bonds

(2011) Peter Kowalzik et al.   NEW JOURNAL OF CHEMISTRY

Persistence time of charge carriers in defect states of molecular semiconductors

(2011) David P. McMahon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles calculations of anisotropic charge-carrier mobilities in organic semiconductor crystals

(2011) V. Stehr et al.   PHYSICAL REVIEW B

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Descriptions at a First-Principles Level

(2010) Zhigang Shuai et al.   ADVANCED MATERIALS

Rylene and Related Diimides for Organic Electronics

(2010) Xiaowei Zhan et al.   ADVANCED MATERIALS

Electron localization and the transition from adiabatic to nonadiabatic charge transport in organic conductors

(2010) Sven Stafström   CHEMICAL SOCIETY REVIEWS

Theoretical Characterization of Charge Transport in One-Dimensional Collinear Arrays of Organic Conjugated Molecules

(2010) Lucas Viani et al.   CHEMPHYSCHEM

Organic Semiconductors: Impact of Disorder at Different Timescales

(2010) David P. McMahon et al.   CHEMPHYSCHEM

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

(2010) O. Anatole von Lilienfeld et al.   JOURNAL OF CHEMICAL PHYSICS

Interactions of graphene sheets deduced from properties of polycyclic aromatic hydrocarbons

(2010) Rafał Podeszwa   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Influence of Structural Dynamics on Polarization Energies in Anthracene Single Crystals

(2010) Nicolas G. Martinelli et al.   Journal of Physical Chemistry C

Evaluation of the External Reorganization Energy of Polyacenes

(2010) David P. McMahon et al.   Journal of Physical Chemistry Letters

Molecular packing and charge transport parameters in crystalline organic semiconductors from first-principles calculations

(2010) J. C. Sancho-García et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charge transport and electronic properties of N-heteroquinones: quadruple weak hydrogen bonds and strong π–π stacking interactions

(2010) Guochun Yang et al.   THEORETICAL CHEMISTRY ACCOUNTS

Effects of electronegative substitution on the optical and electronic properties of acenes and diazaacenes

(2010) Anthony Lucas Appleton et al.   Nature Communications

Gate-controlled electron transport in coronenes as a bottom-up approach towards graphene transistors

(2010) Ismael Diez-Perez et al.   Nature Communications

Precise Structure of Pentacene Monolayers on Amorphous Silicon Oxide and Relation to Charge Transport

(2009) Stefan C. B. Mannsfeld et al.   ADVANCED MATERIALS

Computational methods for design of organic materials with high charge mobility

(2009) Linjun Wang et al.   CHEMICAL SOCIETY REVIEWS

Influence of Intermolecular Vibrations on the Electronic Coupling in Organic Semiconductors: The Case of Anthracene and Perfluoropentacene

(2009) Nicolas G. Martinelli et al.   CHEMPHYSCHEM

Assessment of double-hybrid energy functionals for π-conjugated systems

(2009) J. C. Sancho-García et al.   JOURNAL OF CHEMICAL PHYSICS

Stacking of polycyclic aromatic hydrocarbons as prototype for graphene multilayers, studied using density functional theory augmented with a dispersion term

(2009) C. Feng et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Characterization of the Structural and Hole Transport Dynamics in Liquid-Crystalline Phthalocyanine Stacks

(2009) Y. Olivier et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Impact of Perfluorination on the Charge-Transport Parameters of Oligoacene Crystals

(2009) M. Carmen Ruiz Delgado et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accurate correlated calculation of the intermolecular potential surface in the coronene dimer

(2009) Tomasz Janowski et al.   MOLECULAR PHYSICS

Towards high charge-carrier mobilities by rational design of the shape and periphery of discotics

(2009) Xinliang Feng et al.   NATURE MATERIALS

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Mechanism of charge transport in self-organizing organic materials

(2008) Ferdinand C. Grozema et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Mercury CSD 2.0– new features for the visualization and investigation of crystal structures

(2008) Clare F. Macrae et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Theoretical characterization of titanyl phthalocyanine as a p-type organic semiconductor: Short intermolecular π‐π interactions yield large electronic couplings and hole transport bandwidths

(2008) Joseph E. Norton et al.   JOURNAL OF CHEMICAL PHYSICS

Interactions in Large, Polyaromatic Hydrocarbon Dimers: Application of Density Functional Theory with Dispersion Corrections

(2008) Iain D. Mackie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Prototype for Graphene Material Simulation:  Structures and Interaction Potentials of Coronene Dimers

(2008) Yan Zhao et al.   Journal of Physical Chemistry C

Pentacene-based organic field-effect transistors

(2008) Masatoshi Kitamura et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Modelling charge transport in organic semiconductors: from quantum dynamics to soft matter

(2008) David L. Cheung et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Predicting Structure of Molecular Crystals from First Principles

(2008) Rafał Podeszwa et al.   PHYSICAL REVIEW LETTERS

5,6,11,12-Tetrachlorotetracene, a tetracene derivative with π-stacking structure: The synthesis, crystal structure and transistor properties

(2007) Xialiou Chi et al.   ORGANIC ELECTRONICS