Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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INTERACTIONS OF MOLECULES WITH UNPAIRED ELECTRONS, STRETCHED BONDS AND IN EXCITED STATES - EXTENSIONS OF OPEN-SHELL SYMMETRY-ADAPTED PERTURBATION THEORY

2015/19/B/ST4/02707

Keywords:

quantum chemistry SAPT perturbation theory van der Waals interactions bond-breaking excited states multireference methods

Descriptors:

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

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Uniwersytet Mikołaja Kopernika, Wydział Fizyki, Astronomii i Informatyki Stosowanej

woj. kujawsko-pomorskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Piotr Żuchowski 

Number of co-investigators in the project: 5

Call: OPUS 10 - announced on 2015-09-15

Amount awarded: 385 600 PLN

Project start date (Y-m-d): 2016-07-18

Project end date (Y-m-d): 2019-05-17

Project duration:: 34 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. laptopy, i5 processor, at least 8 GB memory, 4 cores, hard drive 1TB (3 136 PLN)

Information in the final report

  • Publication in academic press/journals (8)
  1. First-order symmetry-adapted perturbation theory for multiplet splittings
    Authors:
    K. Patkowski, P. Żuchowski, D. G. A. Smith
    Academic press:
    Jounal of Chemical Physics. (rok: 2018, tom: 148, strony: 164110), Wydawca: American Institute of Physics
    Status:
    Published
    DOI:
    10.1063/1.5021891 - link to the publication
  2. H2-He collisions: Ab initio theory meets cavity-enhanced spectra
    Authors:
    Michał Słowiński, Franck Thibault, Yan Tan, Jin Wang, An-Wen Liu, Shui-Ming Hu, Samir Kassi, Alain Campargue, Magdalena Konefał, Hubert Jóźwiak, Konrad Patkowski, Piotr Żuchowski, Roman Ciuryło, Daniel Lisak, and Piotr Wcisło
    Academic press:
    Physical Review A (rok: 2020, tom: 101, strony: 52705), Wydawca: Americal Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.101.052705 - link to the publication
  3. 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 S. Zuchowski, Piotr Jankowski
    Academic press:
    J. Chem. Theory Comput. (rok: 2021, ), Wydawca: American Chemical Society
    Status:
    Accepted for publication
    DOI:
    10.1021/acs.jctc.0c01122 - link to the publication
  4. Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics
    Authors:
    Katharina Boguslawski, Aleksandra Leszczyk, Artur Nowak, Filip Brzęk, Piotr Szymon Żuchowski, Dariusz Kędziera, Paweł Tecmer
    Academic press:
    Computer Physics Communications - złożone na serwerze preprintowym arXiv (rok: 2020, tom: n.d., strony: n.d.), Wydawca: Elsevier
    Status:
    Accepted for publication
    DOI:
    10.05485 - link to the publication
  5. Benchmarking the Accuracy of Seniority-Zero Wave Function Methods for Noncovalent Interactions
    Authors:
    Filip Brzęk, Paweł Tecmer, Katharina Boguslawski, Piotr S. Żuchowski
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2019, tom: 15, strony: 4021-4035), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.9b00189 - link to the publication
  6. 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 S. Żuchowski, Nimrod Moiseyev, Piotr Jankowski
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2020, tom: 16, strony: 2450–2459), Wydawca: Americal Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.0c00183 - link to the publication
  7. Rovibrational line-shape parameters for H2 in He and new H2-He potential energy surface
    Authors:
    Franck Thibault, Konrad Patkowski, Piotr S. Żuchowski, Hubert Jóźwiak, Roman Ciuryło, Piotr Wcisło
    Academic press:
    Journal of Quantitative Spectroscopy and Radiative Transfer (rok: 2017, tom: 202, strony: 308-320), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jqsrt.2017.08.014 - link to the publication
  8. Dataset of noncovalent intermolecular interaction energy curves for 24 smallhigh-spin open-shell dimers
    Authors:
    Katarzyna Madajczyk, Piotr S. Zuchowski, Filip Brzęk, Łukasz Rajchel, Dariusz Kędziera, Marcin Modrzejewski, Michał Hapka
    Academic press:
    Journal of Chemical Physics (rok: 2021, ), Wydawca: American Institute of Physics
    Status:
    Submitted
    DOI:
    brak - link to the publication

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