Rok 2016

• Towards the Application of Structure-Property Relationship Modeling in Materials Science: Predicting the Seebeck Coefficient for Ionic Liquid/Redox Couple Systems

  Publikacja

  • A. Sosnowska
  • M. Barycki
  • A. Gajewicz
  • M. Bobrowski
  • S. Freza
  • P. Skurski
  • S. Uhl
  • E. Laux
  • T. Journot
  • L. Jeandupeux... i 2 innych

  - CHEMPHYSCHEM - Rok 2016

  This work focuses on determining the influence of both ionic liquid (IL) type and redox couple concentration on Seebeck coefficient values of such a system. The quantitative structure­ property relationship (QSPR) and read-across techniques are proposed as methods to identify structural features of ILs (mixed with LiI/I2 redox couple), which have the most influence on the Seebeck coefficient (Se) values of the system. ILs consisting...

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Rok 2012

• Functional Thin Films Resulting from Parylene-Vinyl Copolymerization

  Publikacja

  • M. Bobrowski
  • S. Freza
  • P. Skurski

  - MACROMOLECULES - Rok 2012

  W publikacji zawarto wyniki obliczeń kwantowych i kinetycznych dotyczących struktury 1-szo rzędowej kopolimerów uzyskiwanych w czasie CVD parylenu na cieczach.

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Rok 2011

• Functionalization of Parylene During Its Chemical Vapor Deposition

  Publikacja

  • M. Naddaka
  • F. Asen
  • S. Freza
  • M. Bobrowski
  • P. Skurski
  • E. Laux
  • J. Charmet
  • H. Keppner
  • M. Bauer
  • J. Lellouche

  - JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY - Rok 2011

  Two possible mechanisms for the reaction of four halogenated (metha)acrylate-based molecules with Parylene [poly (paraxylylene)] during its chemical vapor deposition were proposed. The chemical reactivity of acrylate double bond with the paraxylylene biradical was calculated for all four (metha)acrylate-based molecules. These calculations allowed the evaluation of the energetically favorable mechanism and indeed a direct correlation...

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• The electronic structure of p-xylylene and its reactivity with vinyl molecules

  Publikacja

  • M. Bobrowski
  • P. Skurski
  • S. Freza

  - CHEMICAL PHYSICS - Rok 2011

  The electronic states of p-xylylene molecule were described at the multi-configurational CASSCF/MRMP2 level of theory. The closed-shell singlet state representing the quinoidal p-xylylene molecule was pre-dicted to be the ground electronic state whereas the triplet (benzoidal) and the singlet open-shell states were found to be much higher in energy (by 159 and 423 kJ/mol, respectively, as found at the CASSCF(8,8)/6-31+G(d) level)....

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Rok 2010

• Influence of substituents in vinyl groups on reactivity of parylene during polymerization process

  Publikacja

  • S. Freza
  • P. Skurski
  • M. Bobrowski

  - CHEMICAL PHYSICS - Rok 2010

  Praca zawiera wyniki obliczeń kwantowych wielokonfiguracyjnych i DFT mechanizmów reakcji parylenu i cząsteczek z wiązaniami podwójnymi w fazie gazowej. Zbadany został i zanalizowany wpływ podstawników w strukturach alkenów na reaktywność parylenu i alkenów.

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