Electron–phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory

Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach

(2011) X. Blase et al.   APPLIED PHYSICS LETTERS

An O(N3) implementation of Hedin's GW approximation for molecules

(2011) D. Foerster et al.   JOURNAL OF CHEMICAL PHYSICS

Why Holes and Electrons Separate So Well in Polymer/Fullerene Photovoltaic Cells

(2011) David P. McMahon et al.   Journal of Physical Chemistry Letters

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

(2011) Alexandre Tkatchenko et al.   MRS BULLETIN

Transport properties of molecular junctions from many-body perturbation theory

(2011) T. Rangel et al.   PHYSICAL REVIEW B

Electronic structure of copper phthalocyanine fromG0W0calculations

(2011) Noa Marom et al.   PHYSICAL REVIEW B

Electronic energy level alignment at metal-molecule interfaces with aGWapproach

(2011) Isaac Tamblyn et al.   PHYSICAL REVIEW B

Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions

(2011) M. Strange et al.   PHYSICAL REVIEW B

Electron-phonon coupling in the C60fullerene within the many-bodyGWapproach

(2011) Carina Faber et al.   PHYSICAL REVIEW B

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

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

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

(2011) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

All-electronGWmethods implemented in molecular orbital space: Ionization energy and electron affinity of conjugated molecules

(2011) San-Huang Ke   PHYSICAL REVIEW B

Erratum: Renormalization of Optical Excitations in Molecules Near a Metal Surface [Phys. Rev. Lett.106, 187402 (2011)]

(2011) J. M. Garcia-Lastra et al.   PHYSICAL REVIEW LETTERS

Renormalization of Optical Excitations in Molecules near a Metal Surface

(2011) J. M. Garcia-Lastra et al.   PHYSICAL REVIEW LETTERS

Electronic Structure and Spectroscopy of Nucleic Acid Bases: Ionization Energies, Ionization-Induced Structural Changes, and Photoelectron Spectra

(2010) Ksenia B. Bravaya et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Valence electronic properties of porphyrin derivatives

(2010) G. Stenuit et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Benchmarking GW against exact diagonalization for semiempirical models

(2010) K. Kaasbjerg et al.   PHYSICAL REVIEW B

Vibronic coupling inC60−anion revisited: Derivations from photoelectron spectra and DFT calculations

(2010) Naoya Iwahara et al.   PHYSICAL REVIEW B

Electron-phonon coupling inC60using hybrid functionals

(2010) Jonathan Laflamme Janssen et al.   PHYSICAL REVIEW B

GW quasiparticle spectra from occupied states only

(2010) P. Umari et al.   PHYSICAL REVIEW B

Koopmans’ condition for density-functional theory

(2010) Ismaila Dabo et al.   PHYSICAL REVIEW B

Fully self-consistent GW calculations for molecules

(2010) C. Rostgaard et al.   PHYSICAL REVIEW B

Electron-Phonon Coupling in Crystalline Pentacene Films

(2010) Richard C. Hatch et al.   PHYSICAL REVIEW LETTERS

Molecular Understanding of Organic Solar Cells: The Challenges

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

yambo: An ab initio tool for excited state calculations

(2009) Andrea Marini et al.   COMPUTER PHYSICS COMMUNICATIONS

Organic photovoltaics

(2009) Bernard Kippelen et al.   Energy & Environmental Science

Spanning the Hilbert space with an even tempered Gaussian basis set

(2009) Ira Cherkes et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation

(2009) Maurizia Palummo et al.   JOURNAL OF CHEMICAL PHYSICS

Time-dependent density-functional theory for molecules and molecular solids

(2009) Mark E. Casida   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Both Intra- and Interstrand Charge-Transfer Excited States in Aqueous B-DNA Are Present at Energies Comparable To, or Just Above, the1ππ* Excitonic Bright States

(2009) Adrian W. Lange 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

Polymer solar cells with enhanced open-circuit voltage and efficiency

(2009) Hsiang-Yu Chen et al.   Nature Photonics

Bulk heterojunction solar cells with internal quantum efficiency approaching 100%

(2009) Sung Heum Park et al.   Nature Photonics

Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening

(2009) Yuchen Ma et al.   PHYSICAL REVIEW B

Excitons in organic semiconductors

(2008) Peter Puschnig et al.   COMPTES RENDUS PHYSIQUE

First Principle Calculations of the Electronic Properties of the Fullerene Derivative as an Electron Acceptor in Organic Solar Cells

(2008) Zhuxia Zhang et al.   Journal of Physical Chemistry C

Bulk superconductivity at 38 K in a molecular system

(2008) Alexey Y. Ganin et al.   NATURE MATERIALS

Vibronic interactions in the visible and near-infrared spectra ofC60−anions

(2008) Ian D. Hands et al.   PHYSICAL REVIEW B

Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite

(2008) Michele Lazzeri et al.   PHYSICAL REVIEW B