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DFT and spatial confinement: a benchmark study on the structural and electrical properties of hydrogen bonded complexes.
Phys Chem Chem Phys. 2019 Aug 21;21(31):17253-17273. doi: 10.1039/c9cp02714a. Epub 2019 Jul 26.
Phys Chem Chem Phys. 2019.
PMID: 31347634
Electric dipole (hyper)polarizabilities of spatially confined LiH molecule.
Góra RW, Zaleśny R, Kozłowska J, Naciążek P, Roztoczyńska A, Strasburger K, Bartkowiak W.
Góra RW, et al. Among authors: roztoczynska a.
J Chem Phys. 2012 Sep 7;137(9):094307. doi: 10.1063/1.4748144.
J Chem Phys. 2012.
PMID: 22957569
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Hydrogen-bonded complexes upon spatial confinement: structural and energetic aspects.
Lipkowski P, Kozłowska J, Roztoczyńska A, Bartkowiak W.
Lipkowski P, et al. Among authors: roztoczynska a.
Phys Chem Chem Phys. 2014 Jan 28;16(4):1430-40. doi: 10.1039/c3cp53583e.
Phys Chem Chem Phys. 2014.
PMID: 24296646
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Hydrogen bonding inside and outside carbon nanotubes: HF dimer as a case study.
Roztoczyńska A, Kozłowska J, Lipkowski P, Bartkowiak W.
Roztoczyńska A, et al.
Phys Chem Chem Phys. 2016 Jan 28;18(4):2417-27. doi: 10.1039/c5cp04153h.
Phys Chem Chem Phys. 2016.
PMID: 26701220
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About the nature of halogen bond interaction under the spatial confinement.
Roztoczyńska A, Lipkowski P, Kozłowska J, Bartkowiak W.
Roztoczyńska A, et al.
J Chem Phys. 2017 Apr 21;146(15):154304. doi: 10.1063/1.4980033.
J Chem Phys. 2017.
PMID: 28433010
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Assessment of DFT for endohedral complexes' dipole moment: PNO-LCCSD-F12 as a reference method.
Kozłowska J , Schwilk M , Roztoczyńska A , Bartkowiak W .
Kozłowska J , et al. Among authors: roztoczynska a.
Phys Chem Chem Phys. 2018 Nov 28;20(46):29374-29388. doi: 10.1039/c8cp05928d.
Phys Chem Chem Phys. 2018.
PMID: 30451255
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One- and two-photon absorption of a spiropyran-merocyanine system: experimental and theoretical studies.
Matczyszyn K, Olesiak-Banska J, Nakatani K, Yu P, Murugan NA, Zaleśny R, Roztoczyńska A, Bednarska J, Bartkowiak W, Kongsted J, Ågren H, Samoć M.
Matczyszyn K, et al. Among authors: roztoczynska a.
J Phys Chem B. 2015 Jan 29;119(4):1515-22. doi: 10.1021/jp5071715. Epub 2015 Jan 9.
J Phys Chem B. 2015.
PMID: 25531561
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