First-principlesGWcalculations for DNA and RNA nucleobases

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

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

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

Ionization of cytosine monomer and dimer studied by VUV photoionization and electronic structure calculations

(2010) Oleg Kostko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Diabatic states of a photoexcited retinal chromophore fromab initiomany-body perturbation theory

(2010) Marcin S. Kaczmarski et al.   PHYSICAL REVIEW B

Fully self-consistent GW calculations for molecules

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

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

Theoretical and Experimental Study of Valence-Shell Ionization Spectra of Guanine†

(2009) Irina L. Zaytseva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optimal representation of the polarization propagator for large-scaleGWcalculations

(2009) P. Umari et al.   PHYSICAL REVIEW B

VUV photophysics and dissociative photoionization of pyrimidine, purine, imidazole and benzimidazole in the 7–18eV photon energy range

(2008) Martin Schwell et al.   CHEMICAL PHYSICS

Ab initio determination of the electron affinities of DNA and RNA nucleobases

(2008) Daniel Roca-Sanjuán 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

Ionization Energies of the Nucleotides

(2008) David M. Close et al.   JOURNAL OF PHYSICAL CHEMISTRY A