Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values

Linear Energy Relationships in Ground State Proton Transfer and Excited State Proton-Coupled Electron Transfer

(2015) Ana P. Gamiz-Hernandez et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab initio calculation of electronic charge mobility in metal–organic frameworks

(2015) Terence Musho et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II

(2015) Adam Kubas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical study of anisotropic mobility in ladder-type molecule organic semiconductors

(2014) Hui-Ling Wei et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

(2014) Adam Kubas et al.   JOURNAL OF CHEMICAL PHYSICS

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework

(2014) Daniel Berger et al.   JOURNAL OF CHEMICAL PHYSICS

Fragment Orbital Based Description of Charge Transfer in Peptides Including Backbone Orbitals

(2014) Alexander Heck et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Correction to “Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)”

(2014) Fruzsina Gajdos et al.   Journal of Physical Chemistry Letters

25th Anniversary Article: Key Points for High-Mobility Organic Field-Effect Transistors

(2013) Huanli Dong et al.   ADVANCED MATERIALS

Dinaphtho[1,2-b:2′,1′-d]chalcogenophenes: Comprehensive Investigation of the Effect of the Chalcogen Atoms in the Phenacene-Type π-Electronic Cores

(2013) Chikahiko Mitsui et al.   CHEMISTRY OF MATERIALS

Rubrene-Based Single-Crystal Organic Semiconductors: Synthesis, Electronic Structure, and Charge-Transport Properties

(2013) Kathryn A. McGarry et al.   CHEMISTRY OF MATERIALS

Theoretical Analysis on the Optoelectronic Properties of Single Crystals of Thiophene-furan-phenylene Co-Oligomers: Efficient Photoluminescence due to Molecular Bending

(2013) Hiroyuki Tamura et al.   Journal of Physical Chemistry C

Energetics of Electron–Hole Separation at P3HT/PCBM Heterojunctions

(2013) Gabriele D’Avino et al.   Journal of Physical Chemistry C

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar

(2013) Igor Ying Zhang et al.   NEW JOURNAL OF PHYSICS

Constrained density functional theory applied to electron tunnelling between defects in MgO

(2013) Jochen Blumberger et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An alternative to Wigner d-matrices for rotating real spherical harmonics

(2013) G. Aubert   AIP Advances

Exploring the Energy Landscape of the Charge Transport Levels in Organic Semiconductors at the Molecular Scale

(2012) J. Cornil et al.   ACCOUNTS OF CHEMICAL RESEARCH

Comprehensive Approach to Intrinsic Charge Carrier Mobility in Conjugated Organic Molecules, Macromolecules, and Supramolecular Architectures

(2012) Akinori Saeki et al.   ACCOUNTS OF CHEMICAL RESEARCH

Charge-Transport Parameters of Acenedithiophene Crystals: Realization of One-, Two-, or Three-Dimensional Transport Channels through Alkyl and Phenyl Derivatizations

(2012) Yuanping Yi et al.   Journal of Physical Chemistry C

Naphtho[2,1-b:6,5-b′]difuran: A Versatile Motif Available for Solution-Processed Single-Crystal Organic Field-Effect Transistors with High Hole Mobility

(2012) Chikahiko Mitsui et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures

(2012) Harald Oberhofer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Naphthodithiophenes as building units for small molecules to polymers; a case study for in-depth understanding of structure–property relationships in organic semiconductors

(2012) Itaru Osaka et al.   Journal of Materials Chemistry C

Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors

(2011) Victor Rühle et al.   Journal of Chemical Theory and Computation

Efficient and accurate rotation of finite spherical harmonics expansions

(2011) C. Lessig et al.   JOURNAL OF COMPUTATIONAL PHYSICS

The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics

(2010) Troy Van Voorhis et al.   Annual Review of Physical Chemistry

Charge Photogeneration in Organic Solar Cells

(2010) Tracey M. Clarke et al.   CHEMICAL REVIEWS

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

(2010) Harald Oberhofer et al.   JOURNAL OF CHEMICAL PHYSICS

Describing Anions by Density Functional Theory: Fractional Electron Affinity

(2010) Frank Jensen   Journal of Chemical Theory and Computation

Synthesis, Properties, Crystal Structures, and Semiconductor Characteristics of Naphtho[1,2-b:5,6-b′]dithiophene and -diselenophene Derivatives

(2010) Shoji Shinamura et al.   JOURNAL OF ORGANIC CHEMISTRY

Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3-b:2′3′-f]thieno[3,2-b]-thiophene Organic Semiconductor

(2010) Roel S. Sánchez-Carrera et al.   Journal of Physical Chemistry C

Modeling Charge Transport in Organic Photovoltaic Materials

(2009) Jenny Nelson et al.   ACCOUNTS OF CHEMICAL RESEARCH

Molecular Understanding of Organic Solar Cells: The Challenges

(2009) Jean-Luc Brédas et al.   ACCOUNTS OF CHEMICAL RESEARCH

Diazapentacene Derivatives as Thin-Film Transistor Materials: Morphology Control in Realizing High-Field-Effect Mobility

(2009) Shou-Zheng Weng et al.   ACS Applied Materials & Interfaces

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Crystal structure and charge-transport properties of N-trimethyltriindole: Novel p-type organic semiconductor single crystals

(2009) Eva M. García-Frutos et al.   ORGANIC ELECTRONICS

Mechanism of charge transport in self-organizing organic materials

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

Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity

(2008) Andrew M. Teale et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Calculation of Charge-Transfer Matrix Elements for Hole Transfer in DNA

(2008) Tomáš Kubař et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE