Theoretical optical spectroscopy of complex systems
Theoretical optical spectroscopy of complex systems
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 a...
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Personal Name(s): | Conte, A. Mosca (Corresponding Author) |
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Violante, C. / Missori, M. / Bechstedt, F. / Teodonio, L. / Ippoliti, E. / Carloni, P. / Guidoni, L. / Pulci, O. | |
Contributing Institute: |
Computational Biomedicine; IAS-5 GRS; GRS |
Published in: | Journal of electron spectroscopy and related phenomena, 189 S (2013) S. 46 - 55 |
Imprint: |
New York, NY [u.a.]
Elsevier
2013
|
DOI: |
10.1016/j.elspec.2013.02.002 |
Document Type: |
Review Journal Article |
Research Program: |
ohne Topic |
Publikationsportal JuSER |
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. |