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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Description of inter- and intramolecular interactions in aromatic compounds with fused rings - molecular crystals versus gas phase: ab initio molecular dynamics investigations.

2011/03/B/ST4/00699

Keywords:

aromatic compounds with fused rings molecular crystals molecular switches molecular interactions CPMD BOMD PIMD Metadynamics DFT MP2 SAPT

Descriptors:

  • ST4_15: Colloid chemistry
  • ST4_4: Theoretical and computational chemistry
  • ST4_2: Spectroscopic and spectrometric techniques

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 Aneta Jezierska-Mazzarello 

Number of co-investigators in the project: 2

Call: OPUS 2 - announced on 2011-09-15

Amount awarded: 254 300 PLN

Project start date (Y-m-d): 2012-08-09

Project end date (Y-m-d): 2015-08-08

Project duration:: 36 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Program TURBOMOLE (Cosmologic) (15 000 PLN)
  2. Serwer obliczeniowy typu blade (95 000 PLN)

Information in the final report

  • Publication in academic press/journals (5)
  • Articles in post-conference publications (4)
  1. Hydrogen bonds in quinoline N-oxide derivatives: first-principle molecular dynamics and metadynamics ground state study
    Authors:
    Jarosław J. Panek, Kacper Błaziak, Aneta Jezierska
    Academic press:
    Structural Chemistry (rok: 2016, tom: 27, strony: 65-75), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s11224-015-0720-7 - link to the publication
  2. Molecular reorganization of selected quinoline derivatives in the ground and excited states—Investigations via static DFT
    Authors:
    Kacper Błaziak, Jarosław J. Panek, Aneta Jezierska
    Academic press:
    Journal of Chemical Physics (rok: 2015, tom: 143, strony: 34301), Wydawca: American Institute of Physics
    Status:
    Published
    DOI:
    10.1063/1.4926649 - link to the publication
  3. Hydrogen bridges of polycyclic aromatic systems with O-H...O bonds - a gas-phase vs. solid-state Car-Parrinello study
    Authors:
    Jarosław J. Panek, Aneta Jezierska
    Academic press:
    Journal of Molecular Modeling (rok: 2015, tom: 21, strony: 15:1-7), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00894-014-2550-8 - link to the publication
  4. N-H...O versus O-H...O: density functional calculation and first principle molecular dynamics study on a quinoline-2-carboxamide N-oxide
    Authors:
    Aneta Jezierska
    Academic press:
    Journal of Molecular Modeling (rok: 2015, tom: 21, strony: 47:1-10), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00894-015-2587-3 - link to the publication
  5. Zwitterionic Proton Sponge" Hydrogen Bonding Investigations on the Basis of Car−Parrinello Molecular Dynamics
    Authors:
    Aneta Jezierska, Jarosław J. Panek
    Academic press:
    Journal of Chemical Information and Modeling (rok: 2015, tom: 55, strony: 1148-1157), Wydawca: American Chemical Society (ACS Publications)
    Status:
    Published
    DOI:
    10.1021/ci500560g - link to the publication
  1. Free energy profiles in hydroxy-naphthoic acids
    Authors:
    Jarosław J. Panek, Aneta Jezierska-Mazzarello
    Conference:
    CPMD-Meeting 2013 Matter, life, light from ab initio molecular dynamics simulations (rok: 2013, ), Wydawca: Universitat Leipzig
    Data:
    konferencja 02-06.09.2013
    Status:
    Published
    DOI:
    link to the publication
  2. Hydrogen bonding in quinoline derivatives in the ground state - DFT and ab initio models, CPMD investigations and free energy profiles
    Authors:
    Kacper Błaziak, Jarosław J. Panek, Aneta Jezierska-Mazzarello
    Conference:
    20th International Conference on Horizons in Hydrogen Bond Research (rok: 2013, ), Wydawca: University of Antwerp
    Data:
    konferencja 15-20.09.2013
    Status:
    Published
    DOI:
    link to the publication
  3. Computational investigations of hydrogen bonding in hydroxy-naphthoic acids
    Authors:
    Jarosław J. Panek, Aneta Jezierska-Mazzarello
    Conference:
    20th International Conference on Horizons in Hydrogen Bond Research (rok: 2013, ), Wydawca: University of Antwerp
    Data:
    konferencja 15-20.09.2013
    Status:
    Published
    DOI:
    link to the publication
  4. Time evolution of the aromaticity index HOMA — a CPMD approach
    Authors:
    Aneta Jezierska-Mazzarello, Jarosław J. Panek
    Conference:
    CPMD-Meeting 2013 Matter, life, light from ab initio molecular dynamics simulations (rok: 2013, ), Wydawca: Universitat Leipzig
    Data:
    konferencja 02-06.09.2013
    Status:
    Published
    DOI:
    link to the publication

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