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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Theoretical modeling of intermediate metal-organic structures in the on-surface synthesis of low-dimensional covalent polymers

2018/31/B/ST4/01759

Keywords:

adsorption self-assembly polymerization Ullmann coupling molecular networks computer simulations Monte Carlo method

Descriptors:

  • ST4_5: Analytical chemistry
  • ST4_15: Colloid chemistry
  • ST5_12: Methods of nanomaterials/materials synthesis

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Uniwersytet Marii Curie-Skłodowskiej w Lublinie, Wydział Chemii

woj. lubelskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Paweł Szabelski 

Number of co-investigators in the project: 3

Call: OPUS 16 - announced on 2018-09-14

Amount awarded: 515 340 PLN

Project start date (Y-m-d): 2019-09-02

Project end date (Y-m-d): 2023-09-01

Project duration:: 48 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. serwer obliczeniowy.
  2. laptop (4 000 PLN)
  3. serwer obliczeniowy (75 000 PLN)
  4. komputer stacjonarny z monitorem (4 000 PLN)
  5. zasilacz awaryjny (5 000 PLN)
  6. Oprogramowanie biurowe typu MS Office (800 PLN)
  7. program antywirusowy (100 PLN)

Information in the final report

  • Publication in academic press/journals (10)
  1. Surface-Confined Metal–Organic Precursors Comprising Naphthalene-Like Derivatives with Differently Distributed Halogen Substituents: A Monte Carlo Model
    Authors:
    Jakub Lisiecki, Paweł Szabelski
    Academic press:
    Journal of Physical Chemistry C (rok: 2020, tom: 124, strony: 20280-20293), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcc.0c06726 - link to the publication
  2. Designing 2D covalent networks with the lattice Monte Carlo simulations: Precursor self-assembly
    Authors:
    Jakub Lisiecki, Paweł Szabelski
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2021, tom: 23, strony: 5780-5796), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D0CP06608G - link to the publication
  3. Monte Carlo Simulation of the Surface-Assisted Self-Assembly of Metal-Organic Precursors Comprising Phenanthrene Building Blocks
    Authors:
    J. Lisiecki, P. Szabelski
    Academic press:
    Colloids and Surfaces A (rok: 2022, tom: 648, strony: 129177, 1-14), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.colsurfa.2022.129177 - link to the publication
  4. Towards molecular fractals on surfaces: Designing covalent structures with the Monte Carlo simulation method
    Authors:
    P. Szabelski, J. Lisiecki
    Academic press:
    Journal of Physical Chemistry C , Wydawca: American Chemical Society
    Status:
    Submitted
    DOI:
    brak - link to the publication
  5. Construction of 2D metal-organic precursor networks with tunable porosity: A Monte Carlo simulation approach
    Authors:
    J.Lisiecki, P.Szabelski
    Academic press:
    Colloids and Surfaces A (rok: 2023, tom: 672, strony: 131753), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.colsurfa.2023.131753 - link to the publication
  6. Order−Disorder Transition of Two-Dimensional Molecular Networks through a Stoichiometric Design
    Authors:
    J. Lu, D. Nieckarz, H. Jiang, Z. Zhu, Y. Yan ;F. Zheng, W. Rżysko, J. Lisiecki, P. Szabelski, Q. Sun
    Academic press:
    ACS Nano (rok: 2023, tom: -, strony: -), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acsnano.3c05945 - link to the publication
  7. Structural Quantification of the Surface-Confined Metal-Organic Precursors Simulated with the Lattice Monte Carlo Method
    Authors:
    J. Lisiecki, P. Szabelski
    Academic press:
    Molecules (rok: 2023, tom: 28, strony: 4253), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules28104253 - link to the publication
  8. Halogenated Anthracenes as Building Blocks for the On-Surface Synthesis of Covalent Polymers: Structure Prediction with the Lattice Monte Carlo Method
    Authors:
    Jakub Lisiecki, Paweł Szabelski
    Academic press:
    Journal of Physical Chemistry C (rok: 2021, tom: 125, strony: 15934-15949), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcc.1c03973 - link to the publication
  9. On-surface Ullmann coupling of Halo-Derivatives of Arenes: Monte Carlo Simulations for Tetracene
    Authors:
    J. Lisiecki, P.Szabelski
    Academic press:
    Adsorption (rok: 2023, tom: -, strony: -), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s10450-023-00395-x - link to the publication
  10. Theoretical Modeling of the Metal-Organic Precursors of Anthracene-Based Covalent Networks on Surfaces
    Authors:
    Jakub Lisiecki, Paweł Szabelski
    Academic press:
    ChemPhysChem (rok: 2022, tom: 23, strony: e202100877), Wydawca: Wiley-VCH GmbH, Weinheim
    Status:
    Published
    DOI:
    10.1002/cphc.202100877 - link to the publication

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