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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Multireference generalization of the simplified coupled cluster theory for applications to large molecules

2011/01/B/ST4/06141

Keywords:

excited states coupled cluster method CC2 multireference CC theory

Descriptors:

  • ST4_15: Colloid chemistry

Panel:

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

Host institution :

Uniwersytet Warszawski, Wydział Chemii

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Tatiana Korona 

Number of co-investigators in the project: 3

Call: OPUS 1 - announced on 2011-03-15

Amount awarded: 183 360 PLN

Project start date (Y-m-d): 2011-12-01

Project end date (Y-m-d): 2015-05-31

Project duration:: 42 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Zakup małego klastra komputerowego oraz oprogramowania (57 000 PLN)

Information in the final report

  • Publication in academic press/journals (6)
  1. Theoretical Studies of Potential Energy Surface and Bound States of the Strongly Bound He(1S)-BeO (1Sigma+) Complex
    Authors:
    Michał Hapka, Jacek Kłos, Tatiana Korona, Grzegorz Chałasiński
    Academic press:
    Journal of Physical Chemistry A (rok: 2013, tom: 117, strony: 6657-6663), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/jp404467b - link to the publication
  2. A coupled cluster treatment of intramonomer electron correlation within symmetry-adapted pertubation theory - benchmark calculations and a comparison with a density-functional theory description
    Authors:
    Tatiana Korona
    Academic press:
    Molecular Physics (rok: 2013, tom: 111, strony: 3705-3715), Wydawca: Taylor and Francis
    Status:
    Published
    DOI:
    10.1080/00268976.2012.746478 - link to the publication
  3. Carbon Nanotube Container: Complexes of C50H10 with Small Molecules
    Authors:
    Helena Dodziuk, Tatiana Korona, Enrique Lomba, Cecilia Bores
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2012, tom: 8, strony: 4546-4555), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/ct300546c - link to the publication
  4. Application of Hermitian time-dependent coupled-cluster response Ansaetze of second order to excitation energies and frequency-dependent dipole polarizabilities
    Authors:
    Gero Waelz, Daniel Kats, Denis Usvyat, Tatiana Korona, Martin Schuetz
    Academic press:
    Physical Review A (rok: 2012, tom: 86, strony: 052519 (18 stron)), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.86.052519 - link to the publication
  5. How Many Ligands Can Be Bound by Magnesium−Porphyrin? A Symmetry-Adapted Perturbation Theory Study
    Authors:
    Dorota Rutkowska-Żbik, Tatiana Korona
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2012, tom: 8, strony: 2972-2982), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/ct300281p - link to the publication
  6. A theoretical study on elementary building blocks for organic solar cells - Influence of a donor molecule on electronic spectrum of PCBM
    Authors:
    Tatiana Korona, Dorota Rutkowska-Żbik
    Academic press:
    Computational and Theoretical Chemistry (rok: 2014, tom: 1040-1014, strony: 243-258), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.comptc.2014.03.039 - link to the publication

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