Elżbieta Walczak, Ph.D.

A3/314
+48 (71) 320 28 94
elzbieta.walczak@pwr.wroc.pl

Publications

  1. B. Szefczyk, D. Grabarek, E. Walczak, T. Andruniów, Excited-state minima and emission energies of retinal chromophore analogues: Performance of CASSCF and CC2 methods as compared with CASPT2, J. Comput. Chem. 38 (20), 1799-1810 (2017) DOI
  2. D. Grabarek, E. Walczak, T. Andruniów, Assessing the Accuracy of Various Ab Initio Methods for Geometries and Excitation Energies of Retinal Chromophore Minimal Model by Comparison with CASPT3 Results, Journal of Chemical Theory and Computation 12 2346-2356 (2016) DOI
  3. E. Walczak, T. Andruniów, Impacts of retinal polyene (de)methylation on the photoisomerization mechanism and photon energy storage of rhodopsin, Physical Chemistry Chemical Physics 17 17169-17181 (2015) DOI
  4. E. Walczak, Ph.D. Thesis: Wpływ modyfikacji strukturalnych w 11-cis-retinalu na przebieg procesu fotoizomeryzacji w rodopsynie, (2015)
  5. E. Walczak, B. Szefczyk, T. Andruniów, Erratum to „Geometries and vertical excitation energies in retinal analogues resolved at the CASPT2 level of theory: Critical assessment of the performance of CASSCF, CC2, and DFT methods”, Journal of Chemical Theory and Computation 11 5215–5215 (2014) DOI
  6. E. Walczak, B. Szefczyk, T. Andruniów, Geometries and Vertical Excitation Energies in Retinal Analogues Resolved at the CASPT2 Level of Theory: Critical Assessment of the Performance of CASSCF, CC2, and DFT Methods, Journal of Chemical Theory and Computation 9 4915-4927 (2013) DOI
  7. E. Walczak, T. Andruniów, Właściwości spektroskopowe analogów retinalu uzyskane metodami ab initio, In: Interdyscyplinarność Badań Naukowych, p. 166-169 Editor: J.Szrek, Oficyna Wydawnicza PWr 2012
  8. E. Walczak, M.Sc. Thesis: Theoretical modelling of the reaction mechanism of phosphonoacetaldehyde hydrolase, (2008)