Agnieszka Roztoczyńska, PhD
Bartkowiak Group, Faculty
| Email: | agnieszka.roztoczynska@pwr.edu.pl |
| Office: | A3 / 303 |
| Phone: | +48 71 320 4076 |
Computational chemist with research interests in noncovalent interactions, spatial confinement phenomena and molecular nonlinear optics.
Agnieszka Roztoczyńska joined the Faculty of Chemistry at the Wroclaw University of Technology in 2011 where she is currently an Assistant Professor. She received Ph.D. in Chemistry from Wrocław University of Technology in 2011, under the supervision of professor Wojciech Bartkowiak. The title of her Ph.D. thesis was Nonlinear electric properties of the model hydrogen bonded complexes. She co-authored 17 publications.
Papers
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Roztoczyńska, A.; Lipkowski, P.; Kozłowska, J.; Bartkowiak, W. About the nature of halogen bond interaction under the spatial confinement. J. Chem. Phys. 2017, 146 (15), 154304. https://doi.org/10.1063/1.4980033.
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Roztoczyńska, A.; Kozłowska, J.; Lipkowski, P.; Bartkowiak, W. Hydrogen bonding inside and outside carbon nanotubes: HF dimer as a case study. Phys. Chem. Chem. Phys. 2016, 18 (4), 2417–2427. https://doi.org/10.1039/C5CP04153H.
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Matczyszyn, K.; Olesiak-Banska, J.; Nakatani, K.; Yu, P.; Murugan, N. A.; Zaleśny, R.; Roztoczyńska, A.; Bednarska, J.; Bartkowiak, W.; Kongsted, J.; Ågren, H.; Samoć, M. One- and Two-Photon Absorption of a Spiropyran–Merocyanine System: Experimental and Theoretical Studies. J. Phys. Chem. B 2015, 119 (4), 1515–1522. https://doi.org/10.1021/jp5071715.
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Chołuj, M.; Kozłowska, J.; Roztoczyńska, A.; Bartkowiak, W. On the directional character of orbital compression: A model study of the electric properties of LiH–(He)n complexes. Chem. Phys. 2015, 459, 24–30. https://doi.org/10.1016/j.chemphys.2015.07.022.
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Kozłowska, J.; Roztoczyńska, A.; Bartkowiak, W. About diverse behavior of the molecular electric properties upon spatial confinement. Chem. Phys. 2015. https://doi.org/10.1016/j.chemphys.2014.12.003.
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Roztoczyńska, A.; Kozłowska, J.; Lipkowski, P.; Bartkowiak, W. Does the spatial confinement influence the electric properties and cooperative effects of the hydrogen bonded systems? HCN chains as a case study. Chem. Phys. Lett. 2014, 608, 264–268. https://doi.org/10.1016/j.cplett.2014.05.102.
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Lipkowski, P.; Kozłowska, J.; Roztoczyńska, A.; Bartkowiak, W. Hydrogen-bonded complexes upon spatial confinement: structural and energetic aspects. Phys. Chem. Chem. Phys. 2014, 16 (4), 1430–1440. https://doi.org/10.1039/C3CP53583E.
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Roztoczyńska, A.; Kaczmarek-Kędziera, A.; Góra, R. W.; Bartkowiak, W. How does the Boys and Bernardi counterpoise correction scheme affects the calculated interaction-induced electric properties? Model hydrogen-bonded systems as a case study. Chem. Phys. Lett. 2013, 571 (0), 28–33. https://doi.org/10.1016/j.cplett.2013.03.081.
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Bednarska, J.; Roztoczyńska, A.; Bartkowiak, W.; Zaleśny, R. Comparative assessment of density functionals for excited-state dipole moments. Chem. Phys. Lett. 2013, 584, 58–62. https://doi.org/10.1016/j.cplett.2013.08.079.
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Góra, R. W.; Zaleśny, R.; Kozłowska, J.; Naciążek, P.; Roztoczyńska, A.; Strasburger, K.; Bartkowiak, W. Electric dipole (hyper)polarizabilities of spatially confined LiH molecule. J. Chem. Phys. 2012, 137 (9), 094307. https://doi.org/doi:10.1063/1.4748144.
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Zawada, A.; Kaczmarek-Kędziera, A.; Bartkowiak, W. On the potential application of DFT methods in predicting the interaction-induced electric properties of molecular complexes. Molecular H-bonded chains as a case of study. J. Mol. Model. 2012, 18 (7), 3073–3086. https://doi.org/10.1007/s00894-011-1312-0.
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Zawada, A.; Góra, R. W.; Mikołajczyk, M. M.; Bartkowiak, W. On the Calculations of Interaction Energies and Induced Electric Properties within the Polarizable Continuum Model. J. Phys. Chem. A 2012, 116 (17), 4409–4416. https://doi.org/10.1021/jp3016613.
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Zawada, A.; Kaczmarek-Kędziera, A.; Bartkowiak, W. 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. 2011, 510 (1–3), 161–164. https://doi.org/10.1016/j.cplett.2011.04.097.
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Zawada, A.; Kaczmarek-Kędziera, A.; Bartkowiak, W. Assessment of DFT functionals for the calculation of interaction-induced electric properties of molecular complexes. Chem. Phys. Lett. 2011, 503 (1–3), 39–44. https://doi.org/10.1016/j.cplett.2011.01.012.
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Góra, R. W.; Zaleśny, R.; Zawada, A.; Bartkowiak, W.; Skwara, B.; Papadopoulos, M. G.; Silva, D. L. Large Changes of Static Electric Properties Induced by Hydrogen Bonding: An ab Initio Study of Linear HCN Oligomers. J. Phys. Chem. A 2011, 115 (18), 4691–4700. https://doi.org/10.1021/jp110226h.
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Zawada, A.; Bartkowiak, W. Many-body interactions and the electric response of hydrogen-bonded molecular chains. Comp. Theo. Chem. 2011, 967 (1), 120–128. https://doi.org/10.1016/j.comptc.2011.04.002.
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Baranowska, A.; Zawada, A.; Fernández, B.; Bartkowiak, W.; Kędziera, D.; Kaczmarek-Kędziera, A. Interaction-Induced Electric Properties and Cooperative Effects in Model Systems. Phys. Chem. Chem. Phys. 2010, 12 (4), 852–862. https://doi.org/10.1039/B916993H.
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Skwara, B.; Zawada, A.; Bartkowiak, W. On the Many-Body Components of Interaction-Induced Electric Properties: Linear Fluoroacetylene Trimer as a Case Study. CoLe 2007, 3 (2), 175–182. https://doi.org/10.1163/157404007782913462.
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Skwara, B.; Bartkowiak, W.; Zawada, A.; Góra, R. W.; Leszczyński, J. On the Cooperativity of the Interaction-Induced (Hyper)polarizabilities of the Selected Hydrogen-Bonded Trimers. Chem. Phys. Lett. 2007, 436 (1–3), 116–123. https://doi.org/10.1016/j.cplett.2007.01.032.
