Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

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Development of a new method of approximate desription of the monomer nonrigidity effects in intermolecular interactions

2017/25/B/ST4/01300

Keywords:

intermolecular interactions interaction energy surface rovibrational spectroscopy

Descriptors:

  • ST4_15: Colloid chemistry
  • ST4_7: Electrochemistry, microfluidics in chemistry, sensors
  • 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 :

Uniwersytet Mikołaja Kopernika, Wydział Chemii

woj. kujawsko-pomorskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Piotr Jankowski 

Number of co-investigators in the project: 3

Call: OPUS 13 - announced on 2017-03-15

Amount awarded: 451 300 PLN

Project start date (Y-m-d): 2018-01-24

Project end date (Y-m-d): 2023-07-23

Project duration:: 66 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. Notebook (4 500 PLN)
  2. wieloprocesorowy wydajny komputer stacjonarny (20 000 PLN)
  3. Molpro - pakiet programów do obliczeń kwantowochemicznych, licencja dla grupy badawczej (16 000 PLN)
  4. kolorowa drukarka laserowa (2 000 PLN)

Information in the final report

  • Publication in academic press/journals (5)
  1. Evidence of nonrigidity effects in the description of low-energy anisotropic molecular collisions of hydrogen molecules with excited metastable helium atoms
    Authors:
    Mariusz Pawlak, Piotr Szymon Żuchowski, Nimrod Moisey, Piotr Jankowski
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2020, tom: 16, strony: 2450-2459), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jctc.0c00183 - link to the publication
  2. Theory cracks old data: rovibrational energy levels of orthoH2-CO derived from experiment
    Authors:
    M. Stachowiak, E. Grabowska, X.-G. Wang, T. Carrington Jr., K. Szalewicz, P. Jankowski
    Academic press:
    Science Advances , Wydawca: American Association for the Advancement of Science
    Status:
    Submitted
    DOI:
    brak - link to the publication
  3. Absolute measurements of state-to-state rotational energy transfer between CO and H_2 at interstellar temperatures
    Authors:
    Hamza Labiad, Martin Fournier, Laura A. Mertens, Alexandre Faure, David Carty, Thierry Stoecklin, Piotr Jankowski, Krzysztof Szalewicz, Sébastien D. Le Picard , Ian R. Sims
    Academic press:
    Physical Review A (rok: 2022, tom: 105, strony: 45297), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.105.L020802 - link to the publication
  4. Kinetic Isotope Effect in Low-Energy Collisions between Hydrogen Isotopologues and Metastable Helium Atoms: Theoretical Calculations Including the Vibrational Excitation of the Molecule
    Authors:
    Mariusz Pawlak, Piotr Szymon Żuchowski, Piotr Jankowski
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2021, tom: 17, strony: 1008-1016), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jctc.0c01122 - link to the publication
  5. On the role of coupled-clusters' full triple and perturbative quadruple excitations on rovibrational spectra of van der Waals complexes
    Authors:
    Piotr Jankowski, Ewelina Grabowska, Krzysztof Szalewicz
    Academic press:
    Molecular Physics (rok: 2021, tom: 119, strony: 45304), Wydawca: Taylor&Francis
    Status:
    Published
    DOI:
    10.1080/00268976.2021.1955989 - link to the publication

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