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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Extending the aspherical pseudoatom databank versatility with special attention on accurate description of electrostatic

2015/19/N/ST4/00010

Keywords:

molecular modeling electrostatic interaction energy force fields UBDB high-resolution X-ray diffraction electron density

Descriptors:

  • ST4_1: Physical chemistry, chemical physics
  • ST4_4: Theoretical and computational chemistry
  • ST4_15: Colloid chemistry

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):

Sławomir Bojarowski 

Number of co-investigators in the project: 2

Call: PRELUDIUM 10 - announced on 2015-09-15

Amount awarded: 99 720 PLN

Project start date (Y-m-d): 2016-06-22

Project end date (Y-m-d): 2019-06-21

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. Zestaw komputerowy (15 000 PLN)

Information in the final report

  • Publication in academic press/journals (2)
  • Articles in post-conference publications (1)
  1. Interplay of point multipole moments and charge penetration for intermolecular electrostatic inter- action energies from the University at Buffalo pseudoatom databank model of electron density
    Authors:
    Sławomir A. Bojarowski, Prashant Kumar, Paulina M. Dominiak
    Academic press:
    Acta Crystallographica B (rok: 2017, tom: B73, strony: 598-609), Wydawca: IUCr Journals
    Status:
    Published
    DOI:
    10.1107/S2052520617005510 - link to the publication
  2. New refinement strategies for pseudoatom databank - towards wider range of applications
    Authors:
    Sławomir Antoni Bojarowski, Barbara Gruza, Damian Trzybiński, Radosław Kamiński, Anna Agnieszka Hoser, Prashant Kumar, Krzysztof Woźniak, Paulina Maria Dominiak
    Academic press:
    Acta Crystallographica Section B (rok: 2022, tom: b.d., strony: b.d.), Wydawca: IUCr Journals
    Status:
    Submitted
    DOI:
    brak - link to the publication
  1. New models of electron density for electrostatic interaction energy estimation
    Authors:
    Sławomir A. Bojarowski, Prashant Kumar, Paulina M. Dominiak, Claudia M. Wandtke, Birger Dittrich
    Conference:
    31st European Crystallographic Meeting (rok: 2018, ), Wydawca: IUCr Journals
    Data:
    konferencja 22-27.08.2018
    Status:
    Published

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