Charge-transfer excitations in low-gap systems under the influence of solvation and conformational disorder: Exploring range-separation tuning

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional

(2014) David A. Egger et al.   Journal of Chemical Theory and Computation

Orbital gap predictions for rational design of organic photovoltaic materials

(2014) Heidi Phillips et al.   ORGANIC ELECTRONICS

Frequency Dependence of the Exact Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory

(2014) M. Thiele et al.   PHYSICAL REVIEW LETTERS

Correlation effects in the optical spectra of porphyrin oligomer chains: Exciton confinement and length dependence

(2013) Conor Hogan et al.   JOURNAL OF CHEMICAL PHYSICS

Solvated Charge Transfer States of Functionalized Anthracene and Tetracyanoethylene Dimers: A Computational Study Based on a Range Separated Hybrid Functional and Charge Constrained Self-Consistent Field with Switching Gaussian Polarized Continuum Models

(2013) Shaohui Zheng et al.   Journal of Chemical Theory and Computation

Optical absorption in donor–acceptor polymers – alternating vs. random

(2013) Andreas Karolewski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach

(2013) Viktor Atalla et al.   PHYSICAL REVIEW B

Gap renormalization of molecular crystals from density-functional theory

(2013) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

Self-interaction correction in a real-time Kohn-Sham scheme: Access to difficult excitations in time-dependent density functional theory

(2012) D. Hofmann et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Force Field Development for Modeling Conjugated Polymers

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

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

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory

(2012) Maria Hellgren et al.   PHYSICAL REVIEW A

Integer particle preference during charge transfer in Kohn-Sham theory

(2012) D. Hofmann et al.   PHYSICAL REVIEW B

Strategy for finding a reliable starting point forG0W0demonstrated for molecules

(2012) Thomas Körzdörfer et al.   PHYSICAL REVIEW B

Unified description of ground and excited states of finite systems: The self-consistentGWapproach

(2012) F. Caruso et al.   PHYSICAL REVIEW B

Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional

(2012) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW LETTERS

Kohn-Sham Self-Interaction Correction in Real Time

(2012) D. Hofmann et al.   PHYSICAL REVIEW LETTERS

Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential

(2012) P. Elliott et al.   PHYSICAL REVIEW LETTERS

Symmetric versus asymmetric discretization of the integral equations in polarizable continuum solvation models

(2011) Adrian W. Lange et al.   CHEMICAL PHYSICS LETTERS

Communication: Tailoring the optical gap in light-harvesting molecules

(2011) A. Karolewski et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length

(2011) Thomas Körzdörfer et al.   JOURNAL OF CHEMICAL PHYSICS

First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications

(2011) X. Blase et al.   PHYSICAL REVIEW B

Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles

(2010) Tamar Stein et al.   JOURNAL OF CHEMICAL PHYSICS

A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach

(2010) Adrian W. Lange et al.   JOURNAL OF CHEMICAL PHYSICS

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Polymer-Fullerene Bulk-Heterojunction Solar Cells

(2009) Gilles Dennler et al.   ADVANCED MATERIALS

Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions

(2009) Jochen Autschbach   CHEMPHYSCHEM

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

Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional

(2009) A. Karolewski et al.   Journal of Chemical Theory and Computation

Ionization Energies of Aqueous Nucleic Acids: Photoelectron Spectroscopy of Pyrimidine Nucleosides and ab Initio Calculations

(2009) Petr Slavíček et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Generalized gradient approximation model exchange holes for range-separated hybrids

(2008) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach 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

Ionization of Imidazole in the Gas Phase, Microhydrated Environments, and in Aqueous Solution

(2008) Barbara Jagoda-Cwiklik et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ionization of Aqueous Cations: Photoelectron Spectroscopy and ab Initio Calculations of Protonated Imidazole

(2008) Barbara Jagoda-Cwiklik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Time-Dependent Density-Functional Theory with a Self-Interaction Correction

(2008) J. Messud et al.   PHYSICAL REVIEW LETTERS

Electrical Response of Molecular Systems: The Power of Self-Interaction Corrected Kohn-Sham Theory

(2008) T. Körzdörfer et al.   PHYSICAL REVIEW LETTERS