Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes.

Müller, Patrick; Karhan, Kristof; Krack, Matthias; Gerstmann, Uwe; Schmidt, Wolf Gero; Bauer, Matthias; Kühne, Thomas D

Müller, Patrick; Karhan, Kristof; Krack, Matthias; Gerstmann, Uwe; Schmidt, Wolf Gero; Bauer, Matthias; Kühne, Thomas D.

Afiliación

Müller P; Department of Chemistry, University of Paderborn, Warburger Str. 100, 33098, Paderborn, Germany.
Karhan K; Department of Chemistry, University of Paderborn, Warburger Str. 100, 33098, Paderborn, Germany.
Krack M; Laboratory for Scientific Computing and Modelling, Paul Scherrer Institut, CH-5232, Villigen PSI, Switzerland.
Gerstmann U; Department of Physics, University of Paderborn, Warburger Str. 100, 33098, Paderborn, Germany.
Schmidt WG; Department of Physics, University of Paderborn, Warburger Str. 100, 33098, Paderborn, Germany.
Bauer M; Department of Chemistry and Center for Sustainable Systems Design, University of Paderborn, Warburger Str. 100, 33098, Paderborn, Germany.
Kühne TD; Department of Chemistry and Center for Sustainable Systems Design, University of Paderborn, Warburger Str. 100, 33098, Paderborn, Germany.

J Comput Chem ; 2018 Oct 11.

Article en En | MEDLINE | ID: mdl-30306614

Palabras clave

Car-Parrinello molecular dynamics; X-ray absorption near edge structure; X-ray absorption spectroscopy; ab initio molecular dynamics; near edge X-ray absorption fine structure

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Comput Chem Asunto de la revista: QUIMICA Año: 2018 Tipo del documento: Article País de afiliación: Alemania Pais de publicación: Estados Unidos

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