Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

Delete all

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. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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

O Narodowym Centrum Nauki

Finansowanie nauki

Współpraca zagraniczna

Centrum prasowe

Deklaracja dostępności
Przetwarzanie danych osobowych
Polityka cookies

Partnerzy