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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Ground state vs. excited state - description of interactions in systems containing bicyclic and tricyclic aromatic compounds

2015/17/B/ST4/03568

Keywords:

ab initio molecular dynamics excited states aromatic compounds nuclear quantum effects

Descriptors:

  • ST4_4: Theoretical and computational chemistry
  • ST4_15: Colloid chemistry
  • ST4_17: Chemical reactions: mechanisms, thermodynamics, kinetics

Panel:

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

Host institution :

Uniwersytet Wrocławski, Wydział Chemii

woj. dolnośląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Aneta Jezierska 

Number of co-investigators in the project: 2

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

Amount awarded: 247 880 PLN

Project start date (Y-m-d): 2016-02-08

Project end date (Y-m-d): 2019-11-07

Project duration:: 45 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. Zakup oprogramowania AimALL oraz NBO v.6 for Linux (2 500 PLN)
  2. Dwa laptopy (desktop replacement 15" i 17" ze wzmocnionymi parametrami) dla obróbki danych i potrzeb prezentacji wyników (6 915 PLN)
  3. dwa laptopy typu "desktop replacement" z zewnętrzną myszką (2 szt.) (6 100 PLN)
  4. Rozbudowa klastra obliczeniowego SuperMicro o dwa węzły obliczeniowe typu "twin-blade" z kartami sieciowymi Infiniband QDR (2 szt.) (60 000 PLN)

Information in the final report

  • Publication in academic press/journals (5)
  1. Microsolvation of Histidine - A Theoretical Study of Intermolecular Interactions Based on AIM and SAPT Approaches
    Authors:
    Beata Kizior, Jarosław J. Panek, Aneta Jezierska
    Academic press:
    Symmetry (rok: 2020, tom: 12, strony: 1153:1-19), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/sym12071153 - link to the publication
  2. Theoretical study of intramolecular hydrogen bond in selected symmetric proton sponges" on the basis of DFT and CPMD methods
    Authors:
    Aneta Jezierska*, Jarosław J. Panek
    Academic press:
    Journal of Molecular Modeling (rok: 2020, tom: 26, strony: 37:1 - 37:10), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00894-020-4296-9 - link to the publication
  3. Zastosowanie metod dynamiki molekularnej w badaniach nad układami z wiązaniami wodorowymi
    Authors:
    Aneta Jezierska, Jarosław Panek
    Academic press:
    Wiadomości Chemiczne (rok: 2017, tom: 71(7-8), strony: 473-495), Wydawca: Polskie Towarzystwo Chemiczne
    Status:
    Published
    DOI:
    brak - link to the publication
  4. N-oxide Derivatives: Car-Parrinello Molecular Dynamics and Electron Localization Function Study on Intramolecular Hydrogen Bonds
    Authors:
    Jarosław J. Panek, Aneta Jezierska
    Academic press:
    Journal of Physical Chemistry A (rok: 2018, tom: 122, strony: 6605-6614), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.8b02970 - link to the publication
  5. On the nature of inter- and intramolecular interactions involving benzo[h]quinoline and 10-hydroxybenzo[h]quinoline: Electronic ground state vs excited state study
    Authors:
    Aneta Jezierska, Beata Kizior, Bartłomiej M. Szyja, Jarosław J. Panek
    Academic press:
    Journal of Molecular Structure (rok: 2021, tom: nieustalony, strony: nieustalone), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.molstruc.2021.130126 - link to the publication

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