Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

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A computational method for description of the intermolecular interactions in excited states.

2017/26/D/ST4/00780

Keywords:

electronic excitations intermolecular interactions density functional theory

Descriptors:

  • ST4_15: Colloid chemistry
  • ST2_7: Atomic and molecular physics

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

woj. łódzkie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Ewa Pastorczak 

Number of co-investigators in the project: 3

Call: SONATA 13 - announced on 2017-06-14

Amount awarded: 391 950 PLN

Project start date (Y-m-d): 2018-04-09

Project end date (Y-m-d): 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]

  1. Dyski NVME do archiwizacji danych (24 960 PLN)
  2. Serwery do obliczeń (4 szt.) (48 000 PLN)
  3. Komputery osobiste z akcesoriami (2 szt.) (14 000 PLN)
  4. Pakiet do obliczeń kwantowochemicznych QChem (16 000 PLN)

Information in the final report

  • Publication in academic press/journals (6)
  1. 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 (rok: 2020, tom: 22, strony: 5408 - 5412), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c9cp05452a - link to the publication
  2. 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 (rok: 2019, tom: 15, 8, strony: 4430–4439), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.9b00384 - link to the publication
  3. Molecular interactions in electron-groups embedding generalized valence bond picture
    Authors:
    Ewa Pastorczak, Katarzyna Pernal
    Academic press:
    Theoretical Chemistry Accounts (rok: 2018, tom: 138, strony: 172), Wydawca: Springer Berlin Heidelberg
    Status:
    Published
    DOI:
    10.1007/s00214-018-2378-x - link to the publication
  4. 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 (rok: 2022, tom: 126, strony: 1312-1319), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.2c00004 - link to the publication
  5. 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 (rok: 2018, tom: 9, strony: 5534-5538), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.8b02391 - link to the publication
  6. 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 (rok: 2022, tom: 12, strony: 16834), Wydawca: Springer Nature
    Status:
    Published
    DOI:
    10.1038/s41598-022-20264-x - link to the publication

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