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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Precise quantum chemistry calculations and dynamics of ultracold molecules

2012/07/B/ST4/01347

Keywords:

chemistry of cold molecules physics of cold molecules relativistic corrections electron corrleation two-component methods

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 :

Uniwersytet Mikołaja Kopernika, Wydział Chemii

woj. kujawsko-pomorskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Dariusz Kędziera 

Number of co-investigators in the project: 6

Call: OPUS 4 - announced on 2012-09-15

Amount awarded: 767 000 PLN

Project start date (Y-m-d): 2013-07-02

Project end date (Y-m-d): 2017-10-01

Project duration:: 51 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Oprogramowanie (60 000 PLN)
  2. Rozbudowa klastra obliczeniowego. (200 000 PLN)

Information in the final report

  • Publication in academic press/journals (13)
  • Articles in post-conference publications (1)
  • Book publications / chapters in book publications (2)
  1. Analysis of Two-Orbital Correlations in Wavefunctions Restricted to Electron-Pair States
    Authors:
    K. Boguslawski, P. Tecmer, and Ö. Legeza
    Academic press:
    Physical Review B (rok: 2016, tom: 94, strony: 155126), Wydawca: AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
    Status:
    Published
    DOI:
    10.1103/PhysRevB.94.155126 - link to the publication
  2. Dissecting the Cation-Cation Interaction between Two Uranyl Units
    Authors:
    P. Tecmer, S. W. Hong, and K. Boguslawski
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2016, tom: 18, strony: 18305-18311), Wydawca: Royal Society of Chemistry (United Kingdom)
    Status:
    Published
    DOI:
    10.1039/C6CP03542F - link to the publication
  3. The effect of nitrido, azide, and nitrosyl ligands on magnetization densities and magnetic properties of iridium PNP pincer-type complexes
    Authors:
    D. Stuart, P. Tecmer, P.W. Ayers, K. Boguslawski
    Academic press:
    RSC ADVANCES (rok: 2015, tom: 5, strony: 84311-84320), Wydawca: ROYAL SOC CHEMISTRY
    Status:
    Published
    DOI:
    10.1039/c5ra17507k - link to the publication
  4. Ab initio study of chemical reactions of cold SrF and CaF molecules with alkali-metal atoms and group II atoms: the implications for sympathetic cooling
    Authors:
    Maciej Bartosz Kosicki, Dariusz Kędziera, Piotr Szymon Żuchowski
    Academic press:
    The Journal of Physical Chemistry A (rok: 2017, tom: 121, strony: 4152-4159), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jpca.7b01523 - link to the publication
  5. Dissecting the bond-formation process of d(10)-metal-ethene complexes with multireference approaches
    Authors:
    Y.L. Zhao, K. Boguslawski, P. Tecmer, C. Duperrouzel, G. Barcza, O. Legeza, P.W. Ayers
    Academic press:
    THEORETICAL CHEMISTRY ACCOUNTS (rok: 2015, tom: 134, strony: 120), Wydawca: SPRINGER
    Status:
    Published
    DOI:
    10.1007/s00214-015-1726-3 - link to the publication
  6. Theoretical determination of the polarizability dispersion and the refractive index of helium
    Authors:
    M. Puchalski, K. Piszczatowski, J. Komasa, B. Jeziorski, K. Szalewicz
    Academic press:
    Physical Review A (rok: 2016, tom: 93, strony: 32515), Wydawca: AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
    Status:
    Published
    DOI:
    10.1103/PhysRevA.93.032515 - link to the publication
  7. Ultracold mixtures of metastable He and Rb: Scattering lengths from ab initio calculations and thermalization measurements
    Authors:
    S. Knoop, P.S. Zuchowski, D. Kedziera, L. Mentel, M.Puchalski, H.P.Mishra, A.S. Flores, W. Vassen
    Academic press:
    PHYSICAL REVIEW A (rok: 2014, tom: 99, strony: 22709), Wydawca: AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
    Status:
    Published
    DOI:
    10.1103/PhysRevA.90.022709 - link to the publication
  8. On the multi-reference nature of plutonium oxides: PuO 2 2+ , PuO 2 , PuO 3 and PuO 2 (OH) 2
    Authors:
    K. Boguslawski, F. Real, P, Tecmer, C. Duperrouzel, A. S. P. Gomes, Ö. Legeza, P. W. Ayers, and V. Vallet
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2017, tom: 19, strony: 4317-4329), Wydawca: Royal Society of Chemistry (United Kingdom)
    Status:
    Published
    DOI:
    10.1039/C6CP05429C - link to the publication
  9. Ab initio interaction potentials and scattering lengths for ultracold mixtures of metastable helium and alkali-metal atoms
    Authors:
    D. Kedziera, L. Mentel, P.S. Zuchowski, S. Knoop
    Academic press:
    Physical Review A (rok: 2015, tom: 91, strony: 62711), Wydawca: AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
    Status:
    Published
    DOI:
    10.1103/PhysRevA.91.062711 - link to the publication
  10. Atom-molecule collisions, spin relaxation, and sympathetic cooling in an ultracold spin-polarized Rb(2S)−SrF(2Σ+) mixture
    Authors:
    M. Morita, M.B. Kosicki, P.S. Żuchowski, T.V. Tscherbul
    Academic press:
    Physical Review A (rok: 2018, tom: 98, strony: 42702), Wydawca: AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 207403844 USA
    Status:
    Published
    DOI:
    10.1103/PhysRevA.98.042702 - link to the publication
  11. Optical Feshbach resonances and ground state molecule production in the RbHg system,
    Authors:
    Mateusz Borkowski, Rodolfo M. Rodrigez, Maciej B. Kosicki, R. Ciuryło, Piotr S. Żuchowski,
    Academic press:
    Physical Review A (rok: 2017, tom: 96, strony: 63411), Wydawca: AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 207403844 USA
    Status:
    Published
    DOI:
    10.1103/PhysRevA.96.063411 - link to the publication
  12. Scattering lengths in isotopologues of the RbYb system
    Authors:
    M. Borkowski, P.S. Zuchowski, R. Ciurylo, P.S. Julienne, D. Kedziera, L. Mentel, P. Tecmer, F. Muenchow, C. Bruni, A. Gorlitz
    Academic press:
    PHYSICAL REVIEW A (rok: 2013, tom: 88, strony: 52708), Wydawca: AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
    Status:
    Published
    DOI:
    10.1103/PhysRevA.88.052708 - link to the publication
  13. Modeling the electronic structures of the ground and excited states of the ytterbium atom and the ytterbium dimer: A modern quantum chemistry perspective
    Authors:
    P.Tecmer, K. Boguslawski, M. Borkowski, P. S. Żuchowski, D. Kędziera
    Academic press:
    International Journal of Quantum Chemistry , Wydawca: WILEY, 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
    Status:
    Accepted for publication
    DOI:
    10.1002/qua.25983 - link to the publication
  1. Chasing the Limits of the one Electron Approximation
    Authors:
    D. Kedziera, L. Mentel
    Conference:
    INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2014 (ICCMSE 2014) (rok: 2014, ), Wydawca: AMER INST PHYSICS, 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
    Data:
    konferencja 4-7 kwietnia 2014
    Status:
    Published
    DOI:
    link to the publication
  1. Interactions of Atoms and Molecules in Cold Chemistry
    Authors:
    Michał Hapka, Piotr S. Żuchowski
    Book:
    Cold Chemistry: Molecular Scattering and Reactivity Near Absolute Zero (rok: 2018, tom: nie dotyczy, strony: 203-275), Wydawca: Royal Society of Chemistry (United Kingdom)
    Status:
    Published
  2. Relativistic Methods in Computational Quantum Chemistry
    Authors:
    P. Tecmer, K. Boguslawski, D. Kędziera
    Book:
    Handbook of Computational Chemistry (rok: 2017, tom: I, strony: 885-926), Wydawca: Springer International Publishing
    Status:
    Published

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