A computational method for description of the intermolecular interactions in excited states.
2017/26/D/ST4/00780
Keywords
Descriptors
- ST4_15: Chemia teoretyczna i obliczeniowa
- ST2_7: Fizyka atomowa i molekularna
Panel
ST4 – Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution
Politechnika Łódzka, Wydział Fizyki Technicznej, Informatyki i Matematyki Stosowanej
Voivodeship: łódzkie
Principal investigator (from the host institution)
Number of co-investigators in the project: 3
Call
SONATA 13 – announced on 2017-06-14
- Amount awarded
- 391 950 PLN
- Project start date
- 2018-04-09
- Project end date
- 2023-04-08
- Project duration
- 60 months (the same as in the proposal)
- Project status
- Project settled
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.
Equipment purchased [PL]
- Dyski NVME do archiwizacji danych. Cost: 24 960 PLN
- Komputery osobiste z akcesoriami (2 pcs). Cost: 14 000 PLN
- Pakiet do obliczeń kwantowochemicznych QChem. Cost: 16 000 PLN
- Serwery do obliczeń (4 pcs). Cost: 48 000 PLN
Information in the final report
Publication in academic press/journals (6)
-
Dispersion Interactions between Molecules in and out of Equilibrium Geometry: Visualization and Analysis
- Authors:
- Piotr H. Kowalski, Agnieszka Krzemińska, Katarzyna Pernal, Ewa Pastorczak
- Academic press:
- The Journal of Physical Chemistry A (year: 2022, volume: 126, pages: 1312-1319), Publisher: American Chemical Society
- Status:
- Published
- DOI:
- 10.1021/acs.jpca.2c00004 – link to the publication
-
Molecular interactions in electron-groups embedding generalized valence bond picture
- Authors:
- Ewa Pastorczak, Katarzyna Pernal
- Academic press:
- Theoretical Chemistry Accounts (year: 2018, volume: 138, pages: 172), Publisher: Springer Berlin Heidelberg
- Status:
- Published
- DOI:
- 10.1007/s00214-018-2378-x – link to the publication
-
Generalized Valence Bond Perfect-Pairing Made Versatile Through Electron-Pairs Embedding
- Authors:
- Ewa Pastorczak, Hans Jørgen Aagaard Jensen, Piotr H. Kowalski, Katarzyna Pernal
- Academic press:
- Journal of Chemical Theory and Computation (year: 2019, volume: 15, 8, pages: 4430–4439), Publisher: American Chemical Society
- Status:
- Published
- DOI:
- 10.1021/acs.jctc.9b00384 – link to the publication
-
Wide-range IR spectra of diarylethene derivatives and their simulation using the density functional theory
- Authors:
- Arkadiusz Jarota, Daria Drwal, Jakub Pięta, Ewa Pastorczak
- Academic press:
- Scientific Reports (year: 2022, volume: 12, pages: 16834), Publisher: Springer Nature
- Status:
- Published
- DOI:
- 10.1038/s41598-022-20264-x – link to the publication
-
A deeper look into the photocycloreversion of a yellow diarylethene photoswitch: why is it so fast?
- Authors:
- Arkadiusz Jarota, Ewa Pastorczak, Halina Abramczyk
- Academic press:
- Physical Chemistry Chemical Physics (year: 2020, volume: 22, pages: 5408 - 5412), Publisher: Royal Society of Chemistry
- Status:
- Published
- DOI:
- 10.1039/c9cp05452a – link to the publication
-
Electronic Excited States from the Adiabatic-Connection Formalism with Complete Active Space Wave Functions
- Authors:
- Ewa Pastorczak, Katarzyna Pernal
- Academic press:
- The Journal of Physical Chemistry Letters (year: 2018, volume: 9, pages: 5534-5538), Publisher: American Chemical Society
- Status:
- Published
- DOI:
- 10.1021/acs.jpclett.8b02391 – link to the publication