Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

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Modelling and characterization of two-photon absorption processes for chosen fluorescent proteins with theoretical chemistry methods

2016/21/N/ST4/00004

Keywords:

Fluorescent proteins molecular modelling two-photon absorption

Descriptors:

  • ST4_15: Colloid chemistry
  • ST2_14: Non-linear phenomena

Panel:

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

Host institution :

Politechnika Wrocławska

woj. dolnośląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

Dawid Grabarek 

Number of co-investigators in the project: 2

Call: PRELUDIUM 11 - announced on 2016-03-15

Amount awarded: 118 444 PLN

Project start date (Y-m-d): 2017-02-27

Project end date (Y-m-d): 2020-02-26

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. Stacja Robocza Lenovo ThinkStation (24 903 PLN)
  2. Zasilacz awaryjny (1 138 PLN)
  3. Zewnętrzny dysk twardy - pojemność ok. 5 TB (650 PLN)
  4. Drukarka Brother (995 PLN)
  5. Laptop Lenovo (3 500 PLN)
  6. Pakiet ChemShell (3 600 PLN)

Information in the final report

  • Publication in academic press/journals (4)
  1. Removing artifacts in polarizable embedding calculations of one- and two-photon absorption spectra of fluorescent proteins
    Authors:
    Dawid Grabarek, Tadeusz Andruniów
    Academic press:
    The Journal of Chemical Physics (rok: 2020, tom: 153, strony: 215102), Wydawca: American Institute of Physics
    Status:
    Published
    DOI:
    10.1063/5.0023434 - link to the publication
  2. What is the Optimal Size of the Quantum Region in Embedding Calculations of Two-Photon Absorption Spectra of Fluorescent Proteins?
    Authors:
    Dawid Grabarek, Tadeusz Andruniów
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2020, tom: 16, strony: 6439-6455), Wydawca: American Chemical Society Publications
    Status:
    Published
    DOI:
    10.1021/acs.jctc.0c00602 - link to the publication
  3. Assessment of Functionals for TDDFT Calculations of One- and Two-Photon Absorption Properties of Neutral and Anionic Fluorescent Proteins Chromophores
    Authors:
    Dawid Grabarek, Tadeusz Andruniów
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2019, tom: 15, strony: 490-508), Wydawca: American Chemical Society Publications
    Status:
    Published
    DOI:
    10.1021/acs.jctc.8b00769 - link to the publication
  4. Illuminating the origins of two-photon absorption properties in fluorescent protein chromophores
    Authors:
    Dawid Grabarek, Tadeusz Andruniów
    Academic press:
    International Journal of Quantum Chemistry (rok: 2020, tom: 120, strony: e26086), Wydawca: Wiley Periodicals, Inc.
    Status:
    Published
    DOI:
    10.1002/qua.26086 - link to the publication

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