Vorträge und Posterpräsentationen (mit Tagungsband-Eintrag):
C. Knoll, D. Müller, P. Weinberger:
"HPC as valuable tool for the interpretation of experimental spectroscopic data in coordination chemistry";
Poster: 3rd Vienna Scientific Cluster User Workshop,
Neusiedl am See;
24.02.2014
- 25.02.2014; in: "book of abstracts",
(2014),
S. 12.
Kurzfassung englisch:
Vibrational and optical spectroscopy are well known as very useful tool for the characterization of inorganic coordination compounds. With the program suite Gaussian09 rev.C using VSC-I theoretical molecular spectroscopy is carried out and compared to experimental data in the field of small molecule organic chemistry and coordination chemistry. Within our contribution some of these applications of HPC in inorganic coordination chemistry are presented.
Schlagworte:
high performance computing, vibrational spectroscopy
Elektronische Version der Publikation:
http://publik.tuwien.ac.at/files/PubDat_227498.pdf
Erstellt aus der Publikationsdatenbank der Technischen Universität Wien.