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
Descriptors
- ST4_15: Chemia teoretyczna i obliczeniowa
Panel
ST4 – Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution
Uniwersytet Warszawski, Wydział Chemii
Voivodeship: mazowieckie
Principal investigator (from the host institution)
Number of co-investigators in the project: 2
Call
PRELUDIUM 8 – announced on 2014-09-15
- Amount awarded
- 69 340 PLN
- Project start date
- 2015-07-20
- Project end date
- 2017-01-19
- Project duration
- 18 months (the same as in the proposal)
- Project status
- Project settled
Equipment purchased [PL]
- Program Qchem, licencja na 8 rdzeni. Cost: 6 700 PLN
Information in the final report
Publication in academic press/journals (3)
-
Interaction of Boron–Nitrogen Doped Benzene Isomers with Water
- Authors:
- S. Yourdkhani, M. Chojecki, M. Hapka, T. Korona
- Academic press:
- J. Phys. Chem. A (year: 2016, volume: 120, pages: 6287–6302), Publisher: American Chemical Society
- Status:
- Published
- DOI:
- 10.1021/acs.jpca.6b05248 – link to the publication
-
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. (year: 2016, volume: 12, pages: 3662–3673), Publisher: American Chemical Society
- Status:
- Published
- DOI:
- 10.1021/acs.jctc.6b00406 – link to the publication
-
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. (year: 2017, volume: 147, pages: 84106), Publisher: AIP Publishing
- Status:
- Published
- DOI:
- 10.1063/1.4986291 – link to the publication