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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Empirical non-additive dispersion for van der Waals complexes

2015/17/B/ST4/03727

Keywords:

intermolecular interactions non-additive effects dispersion energy

Descriptors:

  • ST4_15: Colloid chemistry

Panel:

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

Host institution :

Uniwersytet Śląski w Katowicach, Wydział Matematyki, Fizyki i Chemii

woj. śląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Rafał Podeszwa 

Number of co-investigators in the project: 5

Call: OPUS 9 - announced on 2015-03-16

Amount awarded: 477 100 PLN

Project start date (Y-m-d): 2016-02-03

Project end date (Y-m-d): 2019-08-02

Project duration:: 42 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. Sieciowa pamięć masowa (32 000 PLN)
  2. Kompilator C/Fortran (9 500 PLN)

Information in the final report

  • Publication in academic press/journals (4)
  1. SAPT codes for calculations of intermolecular interaction energies
    Authors:
    Javier Garcia, Rafał Podeszwa, Krzysztof Szalewicz
    Academic press:
    The Journal of Chemical Physics (rok: 2020, tom: 152, strony: 184109), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0005093 - link to the publication
  2. Dispersion-Corrected DFT Struggles with Predicting Three-Body Interaction Energies
    Authors:
    Wojciech Jankiewicz, Rafał Podeszwa, Henryk. A. Witek
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2018, tom: 14, strony: 5079-5089), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.8b00167 - link to the publication
  3. Blind test of density-functional-based methods on intermolecular interaction energies
    Authors:
    DeCarlos E. Taylor, János G. Ángyán, Giulia Galli, Cui Zhang, Francois Gygi, Kimihiko Hirao, Jong Won Song, Kar Rahul, O. Anatole von Lilienfeld, Rafał Podeszwa, Ireneusz W. Bulik, Thomas M. Henderson, Gustavo E. Scuseria, Julien Toulouse, Roberto Peverati, Donald G. Truhlar, and Krzysztof Szalewicz
    Academic press:
    The Journal of Chemical Physics (rok: 2016, tom: 145, strony: 124105), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.4961095 - link to the publication
  4. Comment on Long-Range Repulsion Between Spatially Confined van der Waals Dimers"
    Authors:
    Rafał Podeszwa, Georg Jansen
    Academic press:
    Physical Review Letters (rok: 2018, tom: 120, strony: 258901), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevLett.120.258901 - link to the publication

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