Projects funded by the NCN
Symmetry-adapted perturbation theory for excited-state complexes
2021/43/D/ST4/02762
Keywords:
noncovalent interactions excited states symmetry-adapted perturbation theory density functional theory multiconfigurational wave function methods
Descriptors:
- ST4_004:
- ST4_012:
- ST4_001:
Panel:
ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution :
Uniwersytet Warszawski, Wydział Chemii
woj. mazowieckie
Principal investigator (from the host institution):
Number of co-investigators in the project: 3
Call: SONATA 17 - announced on 2021-09-15
Amount awarded: 587 400 PLN
Project start date (Y-m-d): 2022-07-20
Project end date (Y-m-d): 2026-07-19
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)
- Anisole-Water and Anisole-Ammonia Complexes in Ground and Excited (S1) States: A Multiconfigurational Symmetry-Adapted Perturbation Theory (SAPT) StudyAuthors:Agnieszka Krzemińska, Małgorzata Biczysko, Katarzyna Pernal, Michał HapkaAcademic press:The Journal of Physical Chemistry A (rok: 2024, tom: 128, strony: 8816-8824), Wydawca: American Chemical SocietyStatus:PublishedDOI:10.1021/acs.jpca.4c04928 - link to the publication
- Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State InteractionsAuthors:Michał Hapka, Agnieszka Krzemińska, Marcin Modrzejewski, Michał Przybytek, Katarzyna PernalAcademic press:The Journal of Physical Chemistry Letters (rok: 2023, tom: 14, strony: 6895-6903), Wydawca: American Chemical SocietyStatus:PublishedDOI:10.1021/acs.jpclett.3c01568 - link to the publication