Properties and reactivity of molecules and molecular complexes under partial spatial confinement
2017/27/B/ST4/02699
Keywords
Descriptors
- ST4_15: Chemia teoretyczna i obliczeniowa
- ST4_4: Struktura i architektura molekularna
- ST6_12: Obliczenia naukowe, narzędzia modelowania i symulacji
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: 6
Call
OPUS 14 – announced on 2017-09-15
- Amount awarded
- 595 000 PLN
- Project start date
- 2018-07-26
- Project end date
- 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]
- Komputer stacjonarny. Cost: 4 000 PLN
- Profesjonalny kompilator Fortranu. Cost: 3 000 PLN
- Program do analizy gęstości elektronowej. Cost: 1 000 PLN
- komputer przenośny. Cost: 3 470 PLN
- komputer stacjonarny. Cost: 6 000 PLN
Information in the final report
Publication in academic press/journals (5)
-
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 (year: 2022, volume: 22, pages: 7938), Publisher: MDPI
- Status:
- Published
- DOI:
- 10.3390/molecules27227938 – link to the publication
-
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 (year: 2022, volume: 1211, pages: 113684), Publisher: Elsevier
- Status:
- Published
- DOI:
- 10.1016/j.comptc.2022.113684 – link to the publication
-
Symmetrized Systematic Molecular Fragmentation Model and its Application for Molecular Properties
- Authors:
- Emran Masoumifeshani, Tatiana Korona
- Academic press:
- Computational and Theoretical Chemistry (year: 2021, volume: 1202, pages: 113303), Publisher: Elsevier
- Status:
- Published
- DOI:
- 10.1016/j.comptc.2021.113303 – link to the publication
-
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 (year: 2020, volume: 26, pages: 216), Publisher: Springer
- Status:
- Published
- DOI:
- 10.1007/s00894-020-04456-8 – link to the publication
-
Dicarbon defect in hexagonal boron nitride monolayer - a theoretical study
- Authors:
- Tatiana Korona, Joanna Jankowska, Emran Masoumifeshani
- Academic press:
- Canadian Journal of Chemistry (year: 2023, volume: 0, pages: 0), Publisher: Canadian Science Publishing
- Status:
- Published
- DOI:
- 10.1139/cjc-2022-0291 – link to the publication