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

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

(2012) Leeor Kronik 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

Modeling the Electronic Properties of π-Conjugated Self-Assembled Monolayers

(2010) Georg Heimel et al.   ADVANCED MATERIALS

Many-electron self-interaction and spin polarization errors in local hybrid density functionals

(2010) Robin Haunschild et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum-Chemical Characterization of the Origin of Dipole Formation at Molecular Organic/Organic Interfaces

(2009) Igor Avilov et al.   ADVANCED FUNCTIONAL MATERIALS

Electronic Structure and Geminate Pair Energetics at Organic–Organic Interfaces: The Case of Pentacene/C60Heterojunctions

(2009) Stijn Verlaak et al.   ADVANCED FUNCTIONAL MATERIALS

Energy-Level Alignment at Organic/Metal and Organic/Organic Interfaces

(2009) Slawomir Braun et al.   ADVANCED MATERIALS

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Fermi level equilibrium at donor–acceptor interfaces in multi-layered thin film stack of TTF and TCNQ

(2009) S. Braun et al.   ORGANIC ELECTRONICS

Multideterminant assessment of mean-field methods for the description of electron transfer in the weak-coupling regime

(2009) V. Geskin et al.   PHYSICAL REVIEW B

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Systematic optimization of long-range corrected hybrid density functionals

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

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

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