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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Properties and reactivity of molecules and molecular complexes under partial spatial confinement

2017/27/B/ST4/02699

Keywords:

molecular fragmentation spatial confinement intermolecular interaction

Descriptors:

  • ST4_15: Colloid chemistry
  • ST4_4: Theoretical and computational 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: 6

Call: OPUS 14 - announced on 2017-09-15

Amount awarded: 595 000 PLN

Project start date (Y-m-d): 2018-07-26

Project end date (Y-m-d): 2023-03-25

Project duration:: 56 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. Program do analizy gęstości elektronowej (1 000 PLN)
  2. Profesjonalny kompilator Fortranu (3 000 PLN)
  3. Komputer stacjonarny (4 000 PLN)
  4. komputer przenośny (3 470 PLN)
  5. komputer stacjonarny (6 000 PLN)

Information in the final report

  • Publication in academic press/journals (5)
  1. Symmetrized Systematic Molecular Fragmentation Model and its Application for Molecular Properties
    Authors:
    Emran Masoumifeshani, Tatiana Korona
    Academic press:
    Computational and Theoretical Chemistry (rok: 2021, tom: 1202, strony: 113303), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.comptc.2021.113303 - link to the publication
  2. Association Complexes of Calix[6]arenes with Amino Acids Explained by Energy-Partitioning Methods
    Authors:
    Emran Masoumifeshani, Michał Chojecki, Dorota Rutkowska-Żbik, Tatiana Korona
    Academic press:
    Molecules (rok: 2022, tom: 22, strony: 7938), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules27227938 - link to the publication
  3. Dicarbon defect in hexagonal boron nitride monolayer - a theoretical study
    Authors:
    Tatiana Korona, Joanna Jankowska, Emran Masoumifeshani
    Academic press:
    Canadian Journal of Chemistry (rok: 2023, ), Wydawca: Canadian Science Publishing
    Status:
    Published
    DOI:
    10.1139/cjc-2022-0291 - link to the publication
  4. Electronic Correlation Contribution to the Intermolecular Interaction Energy from Symmetrized Systematic Molecular Fragmentation Model
    Authors:
    Emran Masoumifeshani, Michał Chojecki, Tatiana Korona
    Academic press:
    Computational and Theoretical Chemistry (rok: 2022, tom: 1211, strony: 113684), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.comptc.2022.113684 - link to the publication
  5. Influence of the second layer on geometry and spectral properties of doped two-dimensional hexagonal boron nitride to the Journal of Molecular Modeling
    Authors:
    Michał Chojecki, Ewa Lewandowska, Tatiana Korona
    Academic press:
    Journal of Molecular Modeling (rok: 2020, tom: 26, strony: 216), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00894-020-04456-8 - link to the publication

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