Projects funded by the NCN
Embedding methods in quantum chemistry - pushing the boundaries of modeling molecular properties of complex systems with heavy elements.
2020/38/E/ST4/00614
Keywords:
quantum chemistry quantum embedding theories molecular properties heavy elements relativistic effects theoretical spectroscopy non-covalent interactions
Descriptors:
- ST4_4: Theoretical and computational chemistry
Panel:
ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution :
Uniwersytet Warszawski, Centrum Nowych Technologii Uniwersytetu Warszawskiego
woj.
Principal investigator (from the host institution):
Number of co-investigators in the project: 5
Call: SONATA BIS 10 - announced on 2020-07-29
Amount awarded: 1 413 200 PLN
Project start date (Y-m-d): 2021-07-01
Project end date (Y-m-d): 2025-06-30
Project duration:: 48 months (the same as in the proposal)
Project status: Pending project
Project description
Download the project description in a pdf file
Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.
Information in the final report
- Publication in academic press/journals (2)
- Book publications / chapters in book publications (1)
- Topological data analysis of vortices in the magnetically-induced current density in LiH moleculeAuthors:M. Olejniczak, J. TiernyAcademic press:Phys. Chem. Chem. Phys. (rok: 2023, tom: 25, strony: 5942), Wydawca: Royal Society of ChemistryStatus:PublishedDOI:10.1039/D2CP05893F - link to the publication
- Topological data analysis of vortices in the magnetically-induced current density in LiH moleculeAuthors:M. Olejniczak, J. TiernyAcademic press:Phys. Chem. Chem. Phys. (rok: 2023, tom: 25, strony: 5942), Wydawca: Royal Society of ChemistryStatus:PublishedDOI:10.48550/arXiv.2212.08690 - link to the publication
- Modeling Environment Effects on Heavy-Element CompoundsAuthors:Malgorzata Olejniczak and Valerie Vallet and Andre Severo Pereira GomesBook:Comprehensive Computational Chemistry (rok: 2023, tom: 3, strony: 129--154), Wydawca: ElsevierStatus:PublishedDOI:10.1016/B978-0-12-821978-2.00099-4 - link to the publication