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

Information in the final report

  • Publication in academic press/journals (6)
  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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

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