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Autor:
Stefan Behnle, Robert Richter, Luca Völkl, Paul Idzko, André Förstner, Uğur Bozkaya, Reinhold F. Fink
Publikováno v:
The Journal of Chemical Physics. 157:104111
The prediction of molecular properties such as equilibrium structures or vibrational wavenumbers is a routine task in computational chemistry. If very high accuracy is required, however, the use of computationally demanding ab initio wavefunction met
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f69f92e00d411248e2313d8cbb9a0aa6
https://doi.org/10.1063/5.0105628
https://doi.org/10.1063/5.0105628
