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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Development of a charge-implicit ReaxFF potential for describing interactions in organic systems

2016/23/N/ST4/01013

Keywords:

molecular dynamics reactive potentials surface chemistry

Descriptors:

  • ST4_15: Colloid chemistry
  • ST4_5: Analytical chemistry
  • ST4_14: Catalysis

Panel:

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

Host institution :

Uniwersytet Jagielloński, Wydział Fizyki, Astronomii i Informatyki Stosowanej

woj. małopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

Michał Kański 

Number of co-investigators in the project: 2

Call: PRELUDIUM 12 - announced on 2016-09-15

Amount awarded: 70 398 PLN

Project start date (Y-m-d): 2017-08-24

Project end date (Y-m-d): 2021-08-23

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. Nod obliczeniowy serwera (21 000 PLN)

Information in the final report

  • Publication in academic press/journals (3)
  1. Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems
    Authors:
    Michał Kański, Dawid Maciążek, Zbigniew Postawa, Chowdhury M. Ashraf, Adri C. T. van Duin, Barbara J. Garrison
    Academic press:
    The Journal of Physical Chemistry Letters (rok: 2018, tom: 9, strony: 359-363), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.7b03155 - link to the publication
  2. Development of a Charge-Implicit ReaxFF for C/H/O Systems
    Authors:
    Michał Kański, Sviatoslav Hrabar, Adri C. T. van Duin, Zbigniew Postawa
    Academic press:
    The Journal of Physical Chemistry Letters (rok: 2022, tom: 13, strony: 628-633), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.1c03867 - link to the publication
  3. Effect of the Impact Angle on the Kinetic Energy and Angular Distributions of β-Carotene Sputtered by 15 keV Ar2000 Projectiles
    Authors:
    Michał Kański, Zbigniew Postawa
    Academic press:
    Analytical Chemistry (rok: 2019, tom: 91, strony: 9161-9167), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.analchem.9b01836 - link to the publication

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