Symmetry-adapted perturbation theory for excited-state complexes
2021/43/D/ST4/02762
Keywords
Descriptors
- ST4_004: Chemia teoretyczna i obliczeniowa
- ST4_012: Fotochemia
- ST4_001: Chemia fizyczna, fizyka chemiczna
Panel
ST4 – Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution
Uniwersytet Warszawski, Wydział Chemii
Voivodeship: 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
- 2022-07-20
- Project end date
- 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 (4)
-
Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions
- Authors:
- Michał Hapka, Agnieszka Krzemińska, Marcin Modrzejewski, Michał Przybytek, Katarzyna Pernal
- Academic press:
- The Journal of Physical Chemistry Letters (year: 2023, volume: 14, pages: 6895-6903), Publisher: American Chemical Society
- Status:
- Published
- DOI:
- 10.1021/acs.jpclett.3c01568 – link to the publication
-
Anisole-Water and Anisole-Ammonia Complexes in Ground and Excited (S1) States: A Multiconfigurational Symmetry-Adapted Perturbation Theory (SAPT) Study
- Authors:
- Agnieszka Krzemińska, Małgorzata Biczysko, Katarzyna Pernal, Michał Hapka
- Academic press:
- The Journal of Physical Chemistry A (year: 2024, volume: 128, pages: 8816-8824), Publisher: American Chemical Society
- Status:
- Published
- DOI:
- 10.1021/acs.jpca.4c04928 – link to the publication
-
Time-Dependent Multiconfigurational Short-Range Density Functional Theory with Generalized Valence Bond Wave Functions
- Authors:
- Michał Hapka, Hans Jorgen Aagard Jensen
- Academic press:
- The Journal of Physical Chemistry A (year: 2025, volume: 129, pages: 9464–9476), Publisher: American Chemical Society
- Status:
- Published
- DOI:
- 10.1021/acs.jpca.5c04699 – link to the publication
-
First-Order Symmetry-Adapted Perturbation Theory with Double Exchange for Multireference Systems
- Authors:
- Dominik Cieśliński, Michał Przybytek, Grzegorz Chałasiński, Michał Hapka
- Academic press:
- Journal of Chemical Theory and Computation (year: 2025, volume: 21, pages: 8362–8374), Publisher: American Chemical Society
- Status:
- Published
- DOI:
- 10.1021/acs.jctc.5c00629 – link to the publication