Electronic structure of copper phthalocyanine fromG0W0calculations

Photoionization cross-section weighted DFT simulations as promising tool for the investigation of the electronic structure of open shell metal-phthalocyanines

(2011) Michael Vogel et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Characterization of the interface interaction of cobalt on top of copper- and iron-phthalocyanine

(2011) Felix Schmitt et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

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

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

Identification of the electronic states of manganese phthalocyanine close to the Fermi level

(2011) M. Grobosch et al.   CHEMICAL PHYSICS LETTERS

On the relation between orbital-localization and self-interaction errors in the density functional theory treatment of organic semiconductors

(2011) T. Körzdörfer   JOURNAL OF CHEMICAL PHYSICS

Au/CuPc interface: A valence band photoemission investigation

(2011) Luca Lozzi et al.   JOURNAL OF CHEMICAL PHYSICS

Molecule–substrate interaction channels of metal-phthalocyanines on graphene on Ni(111) surface

(2011) Weidong Dou et al.   JOURNAL OF CHEMICAL PHYSICS

Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study

(2011) Barbara Brena et al.   JOURNAL OF CHEMICAL PHYSICS

Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units

(2011) Ferdinand Rissner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Subspace representations inab initiomethods for strongly correlated systems

(2011) David D. O’Regan 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

Photoelectron properties of DNA and RNA bases from many-body perturbation theory

(2011) Xiaofeng Qian 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

First-principlesGWcalculations for DNA and RNA nucleobases

(2011) Carina Faber et al.   PHYSICAL REVIEW B

Band convergence and linearization error correction of all-electronGWcalculations: The extreme case of zinc oxide

(2011) Christoph Friedrich et al.   PHYSICAL REVIEW B

Renormalization of Optical Excitations in Molecules near a Metal Surface

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

Simple Approximate Physical Orbitals forGWQuasiparticle Calculations

(2011) Georgy Samsonidze et al.   PHYSICAL REVIEW LETTERS

Unoccupied states in copper phthalocyanine/fullerene blended films determined by inverse photoemission spectroscopy

(2010) Kouki Akaike et al.   ORGANIC ELECTRONICS

Electronic properties of transition metal phthalocyanines: The impact of the central metal atom (d5–d10)

(2010) M. Grobosch et al.   ORGANIC ELECTRONICS

Valence electronic structure of the indene molecule: Experiment vs. GW calculations

(2010) P. Umari et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Valence electronic properties of porphyrin derivatives

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

Spin transport properties of 3d transition metal(ii) phthalocyanines in contact with single-walled carbon nanotube electrodes

(2010) Xin Shen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Erratum: When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors [Phys. Rev. B79, 201205 (2009)]

(2010) T. Körzdörfer et al.   PHYSICAL REVIEW B

Quasiparticle self-consistent GW theory of III-V nitride semiconductors: Bands, gap bowing, and effective masses

(2010) A. Svane et al.   PHYSICAL REVIEW B

Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals

(2010) T. Körzdörfer et al.   PHYSICAL REVIEW B

GW quasiparticle spectra from occupied states only

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

Impact ionization rates for Si, GaAs, InAs, ZnS, and GaN in theGWapproximation

(2010) Takao Kotani et al.   PHYSICAL REVIEW B

Quasiparticle self-consistentGWcalculations for PbS, PbSe, and PbTe: Band structure and pressure coefficients

(2010) A. Svane et al.   PHYSICAL REVIEW B

Fully self-consistent GW calculations for molecules

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

Quasiparticle Band Gap of ZnO: High Accuracy from the ConventionalG0W0Approach

(2010) Bi-Ching Shih et al.   PHYSICAL REVIEW LETTERS

A density functional theory study of the manganese-phthalocyanine

(2010) Daniele Stradi et al.   THEORETICAL CHEMISTRY ACCOUNTS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

Efficient integration for all-electron electronic structure calculation using numeric basis functions

(2009) V. Havu et al.   JOURNAL OF COMPUTATIONAL PHYSICS

The role of the interface in the electronic structure of adsorbed metal(II) (Co, Ni, Cu) phthalocyanines

(2009) Jie Xiao et al.   JOURNAL OF MATERIALS CHEMISTRY

Measurement of the lowest unoccupied molecular orbital energies of molecular organic semiconductors

(2009) Peter I. Djurovich et al.   ORGANIC ELECTRONICS

Modelling energy level alignment at organic interfaces and density functional theory

(2009) F. Flores et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accuracy of the pseudopotential approximation inab initiotheoretical spectroscopies

(2009) Eleonora Luppi et al.   PHYSICAL REVIEW B

Many-body electronic structure and Kondo properties of cobalt-porphyrin molecules

(2009) Luis G. G. V. Dias da Silva et al.   PHYSICAL REVIEW B

When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors

(2009) T. Körzdörfer et al.   PHYSICAL REVIEW B

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

Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO

(2009) C. Rödl et al.   PHYSICAL REVIEW B

GWApproximation of the Many-Body Problem and Changes in the Particle Number

(2009) Fabien Bruneval   PHYSICAL REVIEW LETTERS

Density functional theory of transition metal phthalocyanines, I: electronic structure of NiPc and CoPc—self-interaction effects

(2008) Noa Marom et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

Evolution of the unoccupied states in Cs-doped copper phthalocyanine

(2008) Huanjun Ding et al.   APPLIED PHYSICS LETTERS

Electronic structure of the organic semiconductor copper phthalocyanine: Experiment and theory

(2008) V. Yu. Aristov et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic structure of copper phthalocyanine: A comparative density functional theory study

(2008) Noa Marom et al.   JOURNAL OF CHEMICAL PHYSICS

Neutral and charged excitations in carbon fullerenes from first-principles many-body theories

(2008) Murilo L. Tiago et al.   JOURNAL OF CHEMICAL PHYSICS

Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations

(2008) Patrick Rinke et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Structure-dependent exchange in the organic magnets Cu(II)Pc and Mn(II)Pc

(2008) Wei Wu et al.   PHYSICAL REVIEW B

Optical spectra and exchange-correlation effects in molecular crystals

(2008) Na Sai et al.   PHYSICAL REVIEW B

Indium-oxide polymorphs from first principles: Quasiparticle electronic states

(2008) F. Fuchs et al.   PHYSICAL REVIEW B

Influence of the Core-Valence Interaction and of the Pseudopotential Approximation on the Electron Self-Energy in Semiconductors

(2008) Ricardo Gómez-Abal et al.   PHYSICAL REVIEW LETTERS

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS

First-principles electronic structure of copper phthalocyanine (CuPc)

(2008) Yanting Yang et al.   SOLID STATE COMMUNICATIONS