Projects funded by the NCN
Next generation of density functionals for noncovalent systems
2014/15/N/ST4/02170
Keywords:
noncovalent interactions density functional 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
Principal investigator (from the host institution):
Number of co-investigators in the project: 2
Call: PRELUDIUM 8 - announced on 2014-09-15
Amount awarded: 99 440 PLN
Project start date (Y-m-d): 2015-07-20
Project end date (Y-m-d): 2017-07-19
Project duration:: 24 months (the same as in the proposal)
Project status: Project settled
Equipment purchased [PL]
- Oprogramowanie CRYSTAL (5 000 PLN)
Information in the final report
- Publication in academic press/journals (2)
- Employing Range Separation on the meta-GGA Rung: New Functional Suitable for Both Covalent and Noncovalent InteractionsAuthors:Marcin Modrzejewski, Michał Hapka, Grzegorz Chałasiński, Małgorzata M. SzczęśniakAcademic press:Journal of Chemical Theory and Computation (rok: 2016, tom: 12, strony: 3662-3673), Wydawca: ACS PublicationsStatus:PublishedDOI:10.1021/acs.jctc.6b00406 - link to the publication
- The nature of three-body interactions in DFT: Exchange and polarization effectsAuthors:Michał Hapka, Łukasz Rajchel, Marcin Modrzejewski, Rainer Schaeffer, Grzegorz Chałasiński, Małgorzata M. SzczęśniakAcademic press:The Journal of Chemical Physics (rok: 2017, tom: 147, strony: 84106), Wydawca: The American Institute of PhysicsStatus:PublishedDOI:10.1063/1.4986291 - link to the publication