Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

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Studies on temperature dependance of effective H and D atom sizes in crystal phase by ab initio molecular dynamics.

2016/23/B/ST4/01099

Keywords:

benzene crystal protium deuterium ztom size molecular dynamics ab initio

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 Wrocławski, Wydział Chemii

woj. dolnośląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Przemysław Dopieralski 

Number of co-investigators in the project: 3

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

Amount awarded: 240 800 PLN

Project start date (Y-m-d): 2017-07-14

Project end date (Y-m-d): 2019-12-13

Project duration:: 29 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. Drukarka laserowa (2 000 PLN)
  2. Komputer do anallizy danych.
  3. Stacje robocze (laptopy) dla użytkowników (współpracowników) (3 szt.) (36 000 PLN)

Information in the final report

  • Publication in academic press/journals (4)
  1. About the Aromaticity of Symm-triaminotrinitrobenzene
    Authors:
    Iryna V. Omelchenko, Oleg Shishkin, Przemyslaw Dopieralski, Zdzislaw Latajka
    Academic press:
    The Journal of Physical Chemistry (rok: 2019, tom: 123, strony: 2244), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpca.9b00433 - link to the publication
  2. Impact of deuteration and temperature on furan ring dynamics
    Authors:
    P. Dopieralski, I. V. Omelchenko i Z. Latajka
    Academic press:
    Molecules (rok: 2021, tom: 26, strony: 2889), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules26102889 - link to the publication
  3. Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex
    Authors:
    Teemu Järvinen,Jan Lundell, Przemysław Dopieralski
    Academic press:
    Theoretical Chemistry Accounts (rok: 2018, tom: 137, strony: 100), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00214-018-2280-6 - link to the publication
  4. Temperature driven interchange of the effective size of proton with deuterium
    Authors:
    R. Topolnicki i P. Dopieralski
    Academic press:
    Chem. Phys. Lett. (rok: 2021, tom: 778, strony: 138775), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2021.138775 - link to the publication

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