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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Modelling of interactions in intermolecular chiral complexes

2015/19/B/ST4/01812

Keywords:

intermolecular interactions chirality symmetry-adapted perturbation theory dispersion energy chiral chromatography

Descriptors:

  • ST4_15: Colloid chemistry
  • ST6_12: Scientific computing, simulation and modelling tools

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 10 - announced on 2015-09-15

Amount awarded: 279 000 PLN

Project start date (Y-m-d): 2016-07-08

Project end date (Y-m-d): 2019-07-07

Project duration:: 36 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. Kompilator Fortranu (2 szt.) (6 000 PLN)
  2. Komputer typu desktop (2 szt.) (707 PLN)
  3. Licencja software'u do analizy gęstości elektronowej (2 szt.) (1 800 PLN)

Information in the final report

  • Publication in academic press/journals (5)
  1. On the Applicability of Functional-Group Symmetry-Adapted Perturbation Theory and Other Partitioning Models for a Chiral Recognition - a Case of Popular Drug Molecules Interacting with Chiral Phases
    Authors:
    Michał Chojecki, Dorota Rutkowska-Żbik, Tatiana Korona
    Academic press:
    Phys. Chem. Chem. Phys. (rok: 2019, tom: 21, strony: 22491-22510), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/c9cp04056k - link to the publication
  2. Stability of endo- and exohedral complexes of all-boron fullerene B40
    Authors:
    Michał Chojecki, Sirous Yourdkhani, Dorota Rutkowska-Żbik, Tatiana Korona
    Academic press:
    Computational and Theoretical Chemistry (rok: 2018, tom: 1133, strony: 45490), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.comptc.2018.04.007 - link to the publication
  3. Description of Chiral Complexes within Functional-Group Symmetry-Adapted Perturbation Theory - the Case of (S/R)-Carvone with Derivatives of (-)-Menthol
    Authors:
    Michał Chojecki, Dorota Rutkowska-Zbik, Tatiana Korona
    Academic press:
    Journal of Physical Chemistry A (rok: 2020, tom: 124, strony: 7735-7748), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpca.0c06266 - link to the publication
  4. Dimerization Behavior of Methyl Chlorophyllide a as the Model of Chlorophyll a in Presence of Water Molecules - Theoretical Study
    Authors:
    Michał Chojecki, Dorota Rutkowska-Żbik, Tatiana Korona
    Academic press:
    Journal of Chemical Information and Modeling (rok: 2019, tom: 59, strony: 2123-2140), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jcim.8b00984 - link to the publication
  5. Substituent Effects in the So-Called Cation...π Interaction of Benzene and its Boron-Nitrogen Doped Analogues: Overlooked Role of σ-Skeleton
    Authors:
    Sirous Yourdkhani, Michał Chojecki, Tatiana Korona
    Academic press:
    Phys. Chem. Chem. Phys. (rok: 2019, tom: 21, strony: 6453-6466), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/C8CP04962A - link to the publication

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