TY  - JOUR
AU  - Conte, A. Mosca
AU  - Violante, C.
AU  - Missori, M.
AU  - Bechstedt, F.
AU  - Teodonio, L.
AU  - Ippoliti, E.
AU  - Carloni, P.
AU  - Guidoni, L.
AU  - Pulci, O.
TI  - Theoretical optical spectroscopy of complex systems
JO  - Journal of electron spectroscopy and related phenomena
VL  - 189 S
SN  - 0368-2048
CY  - New York, NY [u.a.]
PB  - Elsevier
M1  - FZJ-2015-03612
SP  - 46 - 55
PY  - 2013
AB  - We review here some of the most reliable and efficient computational theoretical ab initio techniques for the prediction of optical and electronic spectroscopic properties and show some important applications to molecules, surfaces, and solids. We investigate the role of the solvent in the optical absorption spectrum of indole molecule. We study the excited-state properties of a photo-active minimal model molecule for the retinal of rhodopsin, responsible for vision mechanism in animals. We then show a study about spectroscopic properties of Si(1 1 1) surface. Finally we simulate a bulk system: paper, that is mainly made of cellulose, a pseudo-crystalline material representing 40% of annual biomass production in the Earth.
LB  - PUB:(DE-HGF)16 ; PUB:(DE-HGF)36
UR  - <Go to ISI:>//WOS:000329018500009
DO  - DOI:10.1016/j.elspec.2013.02.002
UR  - https://juser.fz-juelich.de/record/201307
ER  -