Many-body Green's function study of coumarins for dye-sensitized solar cells

Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies

(2012) Fabien Bruneval   JOURNAL OF CHEMICAL PHYSICS

Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory

(2012) Björn Baumeier et al.   Journal of Chemical Theory and Computation

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

(2012) Carina Faber et al.   JOURNAL OF MATERIALS SCIENCE

Strategy for finding a reliable starting point forG0W0demonstrated for molecules

(2012) Thomas Körzdörfer et al.   PHYSICAL REVIEW B

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

(2012) Sahar Sharifzadeh et al.   PHYSICAL REVIEW B

Molecular Fingerprints in the Electronic Properties of Crystalline Organic Semiconductors: From Experiment to Theory

(2012) S. Ciuchi et al.   PHYSICAL REVIEW LETTERS

Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study

(2012) I. Duchemin et al.   PHYSICAL REVIEW LETTERS

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

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

Coumarin derivatives for dye sensitized solar cells: a TD-DFT study

(2011) Rocío Sánchez-de-Armas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic structure of copper phthalocyanine fromG0W0calculations

(2011) Noa Marom 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

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

(2011) San-Huang Ke   PHYSICAL REVIEW B

First-principlesGWcalculations for DNA and RNA nucleobases

(2011) Carina Faber 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

Dye-Sensitized Solar Cells

(2010) Anders Hagfeldt et al.   CHEMICAL REVIEWS

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

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

Fully self-consistent GW calculations for molecules

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

yambo: An ab initio tool for excited state calculations

(2009) Andrea Marini et al.   COMPUTER PHYSICS COMMUNICATIONS

Spanning the Hilbert space with an even tempered Gaussian basis set

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

Modeling the Excited States of Biological Chromophores within Many-Body Green’s Function Theory

(2009) Yuchen Ma et al.   Journal of Chemical Theory and Computation

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

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

Exciton-Plasmon States in Nanoscale Materials: Breakdown of the Tamm−Dancoff Approximation

(2009) Myrta Grüning et al.   NANO LETTERS

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

Coumarin dyes for dye-sensitized solar cells: A long-range-corrected density functional study

(2008) Bryan M. Wong 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