Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

(2011) Jack Deslippe et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2011) Alexandre Tkatchenko et al.   MRS BULLETIN

Electronic structure of copper phthalocyanine fromG0W0calculations

(2011) Noa Marom 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

Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory

(2010) Dario Rocca et al.   JOURNAL OF CHEMICAL PHYSICS

Field-modulation spectroscopy of pentacene thin films using field-effect devices: Reconsideration of the excitonic structure

(2010) Simon Haas et al.   PHYSICAL REVIEW B

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

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

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

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

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Materials and Mechanics for Stretchable Electronics

(2010) J. A. Rogers et al.   SCIENCE

Organic photovoltaics

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

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

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

Molecular design of photoactive acenes for organic photovoltaics

(2009) Liping Huang et al.   JOURNAL OF CHEMICAL PHYSICS

A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes

(2009) B. Hajgató et al.   JOURNAL OF CHEMICAL PHYSICS

Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers

(2009) Noa Marom et al.   Journal of Chemical Theory and Computation

The electronic structure of pentacene revisited

(2009) S. Berkebile et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Synthesis, Stability, and Photochemistry of Pentacene, Hexacene, and Heptacene: A Matrix Isolation Study

(2009) Rajib Mondal et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exciton-Dissociation and Charge-Recombination Processes in Pentacene/C60Solar Cells: Theoretical Insight into the Impact of Interface Geometry

(2009) Yuanping Yi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The role of polymorphism in organic thin films: oligoacenes investigated from first principles

(2009) Claudia Ambrosch-Draxl et al.   NEW JOURNAL OF PHYSICS

Calculation of electron affinity, ionization potential, transport gap, optical band gap and exciton binding energy of organic solids using ‘solvation’ model and DFT

(2009) Pabitra K. Nayak et al.   ORGANIC ELECTRONICS

Controlling the gap of fullerene microcrystals by applying pressure: Role of many-body effects

(2009) Murilo L. Tiago 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

Electronic excitations of oligoacenes: A time dependent density functional theory study

(2009) G. Cappellini et al.   SUPERLATTICES AND MICROSTRUCTURES

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

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

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

Polarization Energies in Oligoacene Semiconductor Crystals

(2008) Joseph E. Norton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Determination of transport levels of organic semiconductors by UPS and IPS

(2008) S Krause et al.   NEW JOURNAL OF PHYSICS

Cohesive and surface energies ofπ-conjugated organic molecular crystals: A first-principles study

(2008) Dmitrii Nabok et al.   PHYSICAL REVIEW B

Optical spectra and exchange-correlation effects in molecular crystals

(2008) Na Sai et al.   PHYSICAL REVIEW B

Electron spectroscopy of functional organic thin films: Deep insights into valence electronic structure in relation to charge transport property

(2008) Nobuo Ueno et al.   PROGRESS IN SURFACE SCIENCE

Orbital-dependent density functionals: Theory and applications

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

Evidence for efficient screening in organic materials

(2007) M. B. Casu   Physica Status Solidi-Rapid Research Letters