Agnieszka Roztoczyńska, Ph. D.

A3/220a
+48 (71) 320 3209
agnieszka.zawada@pwr.wroc.pl

Publications

  1. K. Matczyszyn, J. Olesiak-Bańska, K. Nakatani, P. Yu, N. A. Murugan, R. Zaleśny, A. Roztoczyńska, J. Bednarska, W. Bartkowiak, J. Kongsted, H. Agren, M. Samoć, One- and Two-Photon Absorption of a Spiropyran/Merocyanine System: Experimental and Theoretical Studies, J. Phys. Chem. B 119 (4), 1515–1522 (2015) DOI
  2. A. Roztoczyńska, A. Kaczmarek-Kedziera, W. Bartkowiak, On the potential application of DFT methods in predicting the interaction-induced electric properties of molecular complexes. Molecular H-bonded chains as a case study., J. Mol. Mod. 18 3073 (2012)
  3. A. Roztoczyńska, R. W. Góra, M. M. Mikołajczyk, W. Bartkowiak, On the Calculations of Interaction Energies and Induced Electric Properties within Polarizable Continuum Model, J. Phys. Chem. A 116 (17), 4409-4416 (2012) DOI
  4. A. Roztoczyńska, A. Kaczmarek-Kedziera, W. Bartkowiak, Erratum to Assessment of DFT functionals for the calculation of interaction-induced electric properties of molecular complexes: Chem. Phys. Lett. 503 (2011) 39, Chem. Phys. Lett. 510 161-164 (2011)
  5. A. Roztoczyńska, W. Bartkowiak, Many-body interactions and the electric response of hydrogen-bonded molecular chains, Computational and Theoretical Chemistry 967 120-128 (2011)
  6. R. W. Góra, R. Zaleśny, A. Roztoczyńska, W. Bartkowiak, B. Skwara, M. Papadopoulos, . da Silva, D., L., Large Changes of Static Electric Properties of Linear HCN Oligomers Induced by Hydrogen Bonding. An Ab Initio Study , J. Phys. Chem. A 115 (18), 4691–4700 (2011) DOI
  7. A. Roztoczyńska, A. Kaczmarek-Kedziera, W. Bartkowiak, Assessment of DFT functionals for calculations of interaction-induced electric properties of molecular complexes, Chem. Phys. Lett. 503 39-44 (2011)
  8. A. Baranowska, A. Roztoczyńska, B. Fernandez, W. Bartkowiak, D. Kedziera, A. Kaczmarek-Kedziera, Interaction–induced electric properties and cooperative effects in model systems, Phys. Chem. Chem. Phys. 12 852 - 862 (2010)
  9. B. Skwara, A. Roztoczyńska, W. Bartkowiak, On the many-body components of interaction-induced electric properties: linear fluoroacetylene trimer as a case study, Computing Letters (CoLe) 3 155-182 (2007)
  10. B. Skwara, W. Bartkowiak, A. Roztoczyńska, R. W. Góra, J. Leszczynski, On the cooperativity of the interaction-induced (hyper)polarizabilities of the selected hydrogen-bonded trimers, Chem. Phys. Lett. 436 (1-3), 116-123 (2007) DOI