Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

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Development of pCCD-based methods to reliably model electronic structures and properties of building blocks of organic solar cells.

2021/42/E/ST4/00302

Keywords:

AP1roG pCCD geminals coupled-cluster methods electron correlation excited states extended Koopmans theorem PPP and Hubbard Hamiltonians quantum chemistry

Descriptors:

  • ST4_4: Theoretical and computational chemistry
  • ST2_7: Atomic and molecular physics

Panel:

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

Host institution :

Uniwersytet Mikołaja Kopernika w Toruniu, Wydział Fizyki, Astronomii i Informatyki Stosowanej

woj.

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Paweł Tecmer 

Number of co-investigators in the project: 6

Call: SONATA BIS 11 - announced on 2021-06-15

Amount awarded: 1 738 660 PLN

Project start date (Y-m-d): 2022-11-02

Project end date (Y-m-d): 2027-11-01

Project duration:: 60 months (the same as in the proposal)

Project status: Pending project

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.

Information in the final report

  • Publication in academic press/journals (3)
  1. Geminal-based strategies for modeling large building blocks of organic electronic materials
    Authors:
    P. Tecmer, M. Gałyńska, L. Szczuczko, and K. Boguslawski
    Academic press:
    J. Phys. Chem. Lett. (rok: 2023, tom: 14, strony: 9909-9917), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.3c02434 - link to the publication
  2. PyBEST: Improved functionality and enhanced performance
    Authors:
    K. Boguslawski, F. Brzęk, R. Chakraborty, K. Cieślak, S. Jahani, A. Leszczyk, A. Nowak, E. Sujkowski, J. Świerczyński, S. Ahmadkhani, D. Kędziera, M. H. Kriebel, P. Sz. Żuchowski, P. Tecmer
    Academic press:
    Comput. Phys. Commun. (rok: 2024, tom: 297, strony: 109049), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cpc.2023.109049 - link to the publication
  3. The relationship between structure and excited-state properties in polyanilines from geminal-based methods
    Authors:
    S. Jahani, K. Boguslawski, P. Tecmer
    Academic press:
    RSC Advances (rok: 2023, tom: 13, strony: 27898-27911), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/D3RA05621J - link to the publication

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