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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Relativistic effects in metallophilic and donor-acceptor interactions in the selected complexes of Cu, Ag and Au: SAPT and Subsystem DFT study

2014/15/N/ST4/02179

Keywords:

intermolecular interactions symmetry-adapted perturbation theory donor-acceptor interactions metallophilic interactions

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):

Michał Hapka 

Number of co-investigators in the project: 2

Call: PRELUDIUM 8 - announced on 2014-09-15

Amount awarded: 69 340 PLN

Project start date (Y-m-d): 2015-07-20

Project end date (Y-m-d): 2017-01-19

Project duration:: 18 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Program Qchem, licencja na 8 rdzeni (6 700 PLN)

Information in the final report

  • Publication in academic press/journals (3)
  1. Interaction of Boron–Nitrogen Doped Benzene Isomers with Water
    Authors:
    S. Yourdkhani, M. Chojecki, M. Hapka, T. Korona
    Academic press:
    J. Phys. Chem. A (rok: 2016, tom: 120, strony: 6287–6302), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.6b05248 - link to the publication
  2. Employing range separation on the meta-GGA rung: New functional suitable for both covalent and noncovalent interactions
    Authors:
    M. Modrzejewski, M. Hapka, G. Chałasiński, M. M. Szczęśniak
    Academic press:
    J. Chem. Theory Comput. (rok: 2016, tom: 12, strony: 3662–3673), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.6b00406 - link to the publication
  3. The nature of three-body interactions in DFT: exchange and polarization effects
    Authors:
    M. Hapka, Ł. Rajchel, R. Schaffer, M. Modrzejewski, G. Chałasiński, M. M. Szczęśniak
    Academic press:
    J. Chem. Phys. (rok: 2017, tom: 147, strony: 84106), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.4986291 - link to the publication

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