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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Theoretical modeling of the solvent effect in ionic liquids: explicit solvent model

2012/07/B/ST4/00573

Keywords:

ionic liquids solvent effect solvatochromism quantum-chemical calculations Molecular Dynamics simulations

Descriptors:

  • ST5_7: Composites, organic-inorganic hybrid materials, etc.

Panel:

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

Host institution :

Uniwersytet Jagielloński, Wydział Chemii

woj. małopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Andrzej Eilmes 

Number of co-investigators in the project: 2

Call: OPUS 4 - announced on 2012-09-15

Amount awarded: 113 750 PLN

Project start date (Y-m-d): 2013-08-23

Project end date (Y-m-d): 2015-02-22

Project duration:: 18 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Stacja robocza z minimum czterodzeniowym procesorem centralnym (CPU) i 2 kartami graficznymi GP GPU (klasy co najmniej Tesla C2075) przeznaczonymi do obliczeń naukowych. (31 300 PLN)
  2. Zewnętrzny dysk twardy 4 TB (695 PLN)
  3. Licencja oprogramowania TeraChem v. 1.5 (do obliczeń kwantowo-chemicznych na GP GPU). (7 279 PLN)

Information in the final report

  • Publication in academic press/journals (4)
  1. Explicit Solvent Modeling of Solvatochromic Probes in Ionic Liquids: Implications of Solvation Shell Structure
    Authors:
    A. Eilmes, P. Kubisiak
    Academic press:
    Journal of Physical Chemistry B (rok: 2015, tom: 119, strony: 13185-13197), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.5b07767 - link to the publication
  2. Li + −Oligoglyme Association in the Presence of Ionic Liquid Studied by Molecular Dynamics and Explicit or Implicit Solvent Model
    Authors:
    A. Eilmes, P. Kubisiak
    Academic press:
    Journal of Physical Chemistry B (rok: 2015, tom: 119, strony: 11708-11720), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.5b05705 - link to the publication
  3. Solvatochromic probe in molecular solvents: implicit versus explicit solvent model
    Authors:
    A. Eilmes
    Academic press:
    Theoretical Chemistry Accounts (rok: 2014, tom: 133, strony: 1538: 1-13), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00214-014-1538-x - link to the publication
  4. Stability of Ion Triplets in Ionic Liquid/Lithium Salt Solutions: Insights from Implicit and Explicit Solvent Models and Molecular Dynamics Simulations
    Authors:
    A. Eilmes, P. Kubisiak
    Academic press:
    Journal of Computational Chemistry (rok: 2015, tom: 36, strony: 751-762), Wydawca: Wiley Periodicals, Inc.
    Status:
    Published
    DOI:
    10.1002/jcc.23853 - link to the publication

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