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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Quantum chemistry solutions for molecules with heavy atoms in realistic environments.

2016/23/D/ST4/03217

Keywords:

quantum chemistry embedding methods relativistic effects electron correlation environmental effects molecular properties

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, Centrum Nowych Technologii Uniwersytetu Warszawskiego

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Małgorzata Olejniczak 

Number of co-investigators in the project: 1

Call: SONATA 12 - announced on 2016-09-15

Amount awarded: 458 340 PLN

Project start date (Y-m-d): 2017-10-16

Project end date (Y-m-d): 2021-06-15

Project duration:: 44 months (the same as in the proposal)

Project status: Project settled

Project description

Download the project description in a pdf file

Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.

Equipment purchased [PL]

  1. Dysk zewnętrzny (700 PLN)
  2. Monitor do komputera (6 000 PLN)
  3. Laptop (12 000 PLN)
  4. Drukarka (500 PLN)

Information in the final report

  • Publication in academic press/journals (4)
  1. Relativistic frozen density embedding calculations of solvent effects on the nuclear magnetic resonance shielding constants of transition metal nuclei
    Authors:
    Małgorzata Olejniczak, Andrej Antusek, Michał Jaszuński
    Academic press:
    International Journal of Quantum Chemistry (rok: 2021, ), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/qua.26789 - link to the publication
  2. A Topological Data Analysis perspective on noncovalent interactions in relativistic calculations
    Authors:
    Małgorzata Olejniczak, Andre Severo Pereira Gomes, Julien Tierny
    Academic press:
    International Journal of Quantum Chemistry (rok: 2020, tom: 120, strony: e26133), Wydawca: John Wiley & Sons
    Status:
    Published
    DOI:
    10.1002/qua.26133 - link to the publication
  3. The DIRAC code for relativistic molecular calculations
    Authors:
    Trond Saue, Radovan Bast, Andre Severo Pereira Gomes, Hans Jørgen Aagaard Jensen, Lucas Visscher, Ignacio Agustın Aucar, Roberto Di Remigio, Kenneth G. Dyall, Ephraim Eliav, Elke Faßhauer, Timo Fleig, Loıc Halbert, Erik Donovan Hedegård, Benjamin Helmich-Paris, Miroslav Iliaš, Christoph R. Jacob, Stefan Knecht, Jon K Laerdahl, Marta L. Vidal, Malaya K Nayak, Małgorzata Olejniczak, Jógvan Magnus Haugaard Olsen, Markus Pernpointner, Bruno Senjean, Avijit Shee, Ayaki Sunaga, Joost N. P. van Stralen
    Academic press:
    Journal of Chemical Physics (rok: 2020, tom: 152, strony: 204104), Wydawca: Americal Institute of Physics
    Status:
    Published
    DOI:
    10.1063/5.0004844 - link to the publication
  4. Investigating solvent effects on the magnetic properties of molybdate ions (MoO2-4) with relativistic embedding
    Authors:
    Loïc Halbert, Małgorzata Olejniczak, Valérie Vallet, André Severo Pereira Gomes
    Academic press:
    International Journal of Quantum Chemistry (rok: 2020, tom: n/a, strony: e26207), Wydawca: John Wiley & Sons
    Status:
    Published
    DOI:
    10.1002/qua.26207 - link to the publication

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