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Publications of our group members in 2017:

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Kinastowska, K.; Barroso, J.; Yate, L.; Pavlov, V.; Chuvilin, A.; Bartkowiak, W.; Grzelczak, M. Cobalt oxide as a selective co-catalyst for water oxidation in the presence of an organic dye. Photochem. Photobiol. Sci. 2017, 16 (12), 1771–1777. https://doi.org/10.1039/C7PP00320J.
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Ordon, P.; Komorowski, L.; Jedrzejewski, M. Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate. J. Chem. Phys. 2017, 147 (13), 134109. https://doi.org/10.1063/1.4995028.
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Bednarska, J.; Zaleśny, R.; Tian, G.; Murugan, N. A.; Ågren, H.; Bartkowiak, W. Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones. Molecules 2017, 22 (10), 1643. https://doi.org/10.3390/molecules22101643.
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Zaleśny, R.; Chołuj, M.; Kozłowska, J.; Bartkowiak, W.; Luis, J. M. Vibrational nonlinear optical properties of spatially confined weakly bound complexes. Phys. Chem. Chem. Phys. 2017, 19 (35), 24276–24283. https://doi.org/10.1039/C7CP04259K.
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Bednarska, J.; Zaleśny, R.; Bartkowiak, W.; Ośmiałowski, B.; Medved', M.; Jacquemin, D. Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples. J. Chem. Theory Comput. 2017, 13 (9), 4347–4356. https://doi.org/10.1021/acs.jctc.7b00469.
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Szabla, R.; Kruse, H.; Šponer, J.; Góra, R. W. Water–chromophore electron transfer determines the photochemistry of cytosine and cytidine. Phys. Chem. Chem. Phys. 2017, 19 (27), 17531–17537. https://doi.org/10.1039/C7CP02635H.
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Chołuj, M.; Bartkowiak, W.; Naciążek, P.; Strasburger, K. On the calculations of the static electronic dipole (hyper)polarizability for the free and spatially confined H−. J. Chem. Phys. 2017, 146 (19), 194301. https://doi.org/10.1063/1.4983064.
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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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Xu, J.; Tsanakopoulou, M.; Magnani, C. J.; Szabla, R.; Šponer, J. E.; Šponer, J.; Góra, R. W.; Sutherland, J. D. A prebiotically plausible synthesis of pyrimidine β-ribonucleosides and their phosphate derivatives involving photoanomerization. Nat. Chem. 2017, 9 (4), 303–309. https://doi.org/10.1038/nchem.2664.
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Toman, P.; Menšík, M.; Bartkowiak, W.; Pfleger, J. Modelling of the charge carrier mobility in disordered linear polymer materials. Phys. Chem. Chem. Phys. 2017, 19 (11), 7760–7771. https://doi.org/10.1039/C6CP07789G.
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Kozłowska, J.; Chołuj, M.; Zaleśny, R.; Bartkowiak, W. Two-photon absorption of the spatially confined LiH molecule. Phys. Chem. Chem. Phys. 2017, 19 (11), 7568–7575. https://doi.org/10.1039/C6CP07368A.
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Bednarska, J.; Zaleśny, R.; Wielgus, M.; Jędrzejewska, B.; Puttreddy, R.; Rissanen, K.; Bartkowiak, W.; Ågren, H.; Ośmiałowski, B. Two-photon absorption of BF2-carrying compounds: insights from theory and experiment. Phys. Chem. Chem. Phys. 2017, 19 (8), 5705–5708. https://doi.org/10.1039/C7CP00063D.
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Grabarz, A. M.; Jędrzejewska, B.; Zakrzewska, A.; Zaleśny, R.; Laurent, A. D.; Jacquemin, D.; Ośmiałowski, B. Photophysical Properties of Phenacylphenantridine Difluoroboranyls: Effect of Substituent and Double Benzannulation. J. Org. Chem. 2017, 82 (3), 1529–1537. https://doi.org/10.1021/acs.joc.6b02732.
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Cioslowski, J.; Strasburger, K. Harmonium atoms at weak confinements: The formation of the Wigner molecules. J. Chem. Phys. 2017, 146 (4), 044308. https://doi.org/10.1063/1.4974273.
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Medved', M.; Budzák, Š.; Bartkowiak, W.; Reis, H. Solvent Effects on Molecular Electric Properties. In Handbook of Computational Chemistry; Leszczynski, J., Kaczmarek-Kedziera, A., Puzyn, T., G. Papadopoulos, M., Reis, H., K. Shukla, M., Eds.; Springer International Publishing: Cham, 2017; pp 741–794.

Publications of our group members in 2016:

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Komorowski, L.; Ordon, P.; Jędrzejewski, M. The Reaction Fragility Spectrum. Phys. Chem. Chem. Phys. 2016. https://doi.org/10.1039/C6CP06519H.
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Zaleśny, R.; Garcia-Borràs, M.; Góra, R. W.; Medved', M.; Luis, J. M. On the physical origins of interaction-induced vibrational (hyper)polarizabilities. Phys. Chem. Chem. Phys. 2016, 18 (32), 22467–22477. https://doi.org/10.1039/C6CP02500E.
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Szabla, R.; Góra, R. W.; Šponer, J. Ultrafast excited-state dynamics of isocytosine. Phys. Chem. Chem. Phys. 2016, 18 (30), 20208–20218. https://doi.org/10.1039/C6CP01391K.
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Šponer, J. E.; Szabla, R.; Góra, R. W.; Saitta, A. M.; Pietrucci, F.; Saija, F.; Mauro, E. D.; Saladino, R.; Ferus, M.; Civiš, S.; Šponer, J. Prebiotic synthesis of nucleic acids and their building blocks at the atomic level – merging models and mechanisms from advanced computations and experiments. Phys. Chem. Chem. Phys. 2016, 18 (30), 20047–20066. https://doi.org/10.1039/C6CP00670A.
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Strasburger, K. The order of three lowest-energy states of the six-electron harmonium at small force constant. J. Chem. Phys. 2016, 144 (23), 234304. https://doi.org/10.1063/1.4953677.
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Szabla, R.; Góra, R. W.; Janicki, M.; Sponer, J. Photorelaxation of Imidazole and Adenine via Electron-Driven Proton Transfer Along H2O Wires. Faraday Discuss. 2016. https://doi.org/10.1039/C6FD00131A.
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Jędrzejewski, M.; Ordon, P.; Komorowski, L. Atomic Resolution for the Energy Derivatives on the Reaction Path. The Journal of Physical Chemistry A 2016, 120 (21), 3780–3787. https://doi.org/10.1021/acs.jpca.6b03408.
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Strasburger, K. Excited S-symmetry states of positronic lithium and beryllium. J. Chem. Phys. 2016, 144 (14), 144316. https://doi.org/10.1063/1.4945707.
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Grabarz, A. M.; Laurent, A. D.; Jędrzejewska, B.; Zakrzewska, A.; Jacquemin, D.; Ośmiałowski, B. The Influence of the π-Conjugated Spacer on Photophysical Properties of Difluoroboranyls Derived from Amides Carrying a Donor Group. J. Org. Chem. 2016, 81 (6), 2280–2292. https://doi.org/10.1021/acs.joc.5b02691.
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Zaleśny, R.; Murugan, N. A.; Tian, G.; Medved', M.; Ågren, H. First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF2) Core Complex. J. Phys. Chem. B 2016, 120 (9), 2323–2332. https://doi.org/10.1021/acs.jpcb.5b09726.
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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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Jędrzejewska, B.; Ośmiałowski, B.; Zaleśny, R. Application of spectroscopic and theoretical methods in the studies of photoisomerization and photophysical properties of the push–pull styryl-benzimidazole dyes. Photochem. Photobiol. Sci. 2016, 15 (1), 117–128. https://doi.org/10.1039/C5PP00361J.
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Jędrzejewska, B.; Zakrzewska, A.; Mlostoń, G.; Budzák, Š.; Mroczyńska, K.; Grabarz, A. M.; Kaczorowska, M. A.; Jacquemin, D.; Ośmiałowski, B. Synthesis and Photophysical Properties of Novel Donor–Acceptor N-(Pyridin-2-yl)-Substituted Benzo(thio)amides and Their Difluoroboranyl Derivatives. J. Phys. Chem. A 2016, 120 (24), 4116–4123. https://doi.org/10.1021/acs.jpca.6b04004.
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Xu, J.; Tsanakopoulou, M.; Magnani, C. J.; Szabla, R.; Šponer, J. E.; Šponer, J.; Góra, R. W.; Sutherland, J. D. A prebiotically plausible synthesis of pyrimidine β-ribonucleosides and their phosphate derivatives involving photoanomerization. Nat Chem 2016, advance online publication. https://doi.org/10.1038/nchem.2664.
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Chołuj, M.; Bartkowiak, W. Ground-state dipole moment of the spatially confined carbon monoxide and boron fluoride molecules. Chem. Phys. Lett. 2016, 663, 84–89. https://doi.org/10.1016/j.cplett.2016.09.072.
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Bednarska, J.; Zaleśny, R.; Arul Murugan, N.; Bartkowiak, W.; Ågren, H.; Odelius, M. Elucidating the Mechanism of Zn(2+) Sensing by a Bipyridine Probe Based on Two-Photon Absorption. J. Phys. Chem. B 2016, 120 (34), 9067–9075. https://doi.org/10.1021/acs.jpcb.6b04949.
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Wielgus, M.; Samoć, M.; Bartkowiak, W. Two-photon absorption of Crystal Violet in solutions: Analysis of the solvent effect and aggregation process based on linear and nonlinear absorption spectra. Journal of Molecular Liquids 2016, 222, 125–132. https://doi.org/10.1016/j.molliq.2016.07.022.

Publications of our group members in 2016:

(1)
Zaleśny, R.; Góra, R. W.; Luis, J. M.; Bartkowiak, W. On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement. Phys. Chem. Chem. Phys. 2015, 17 (34), 21782–21786. https://doi.org/10.1039/C5CP02865E.
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Szabla, R.; Šponer, J.; Góra, R. W. Electron-Driven Proton Transfer Along H2O Wires Enables Photorelaxation of πσ* States in Chromophore–Water Clusters. J. Phys. Chem. Lett. 2015, 6 (8), 1467–1471. https://doi.org/10.1021/acs.jpclett.5b00261.
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Szabla, R.; Campos, J.; Šponer, J. E.; Šponer, J.; Góra, R. W.; Sutherland, J. D. Excited-state hydrogen atom abstraction initiates the photochemistry of β-2′-deoxycytidine. Chem. Sci. 2015, 6 (3), 2035–2043. https://doi.org/10.1039/C4SC03761H.
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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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Zaleśny, R.; Murugan, N. A.; Gel'mukhanov, F.; Rinkevicius, Z.; Ośmiałowski, B.; Bartkowiak, W.; Ågren, H. Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution: A Case Study of Heterocyclic Ketoimine Difluoroborates. J. Phys. Chem. A 2015, 119 (21), 5145–5152. https://doi.org/10.1021/jp5094417.
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Ośmiałowski, B.; Zakrzewska, A.; Jędrzejewska, B.; Grabarz, A.; Zaleśny, R.; Bartkowiak, W.; Kolehmainen, E. Influence of Substituent and Benzoannulation on Photophysical Properties of 1-Benzoylmethyleneisoquinoline Difluoroborates. J. Org. Chem. 2015, 80 (4), 2072–2080. https://doi.org/10.1021/jo502244j.
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Błasiak, B.; Maj, M.; Cho, M.; Góra, R. W. Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings. J. Chem. Theory Comput. 2015, 11 (7), 3259–3266. https://doi.org/10.1021/acs.jctc.5b00216.
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Filarowski, A.; Lopatkova, M.; Lipkowski, P.; Van der Auweraer, M.; Leen, V.; Dehaen, W. Solvatochromism of BODIPY-Schiff Dye. J. Phys. Chem. B 2015, 119 (6), 2576–2584. https://doi.org/10.1021/jp508718d.
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Dyonizy, A.; Kaminker, V.; Wieckowska, J.; Krzywicki, T.; Pantaleone, J.; Nowak, P.; Maselko, J. Cyclic growth of hierarchical structures in the aluminum-silicate system. Journal of Systems Chemistry 2015, 6 (1). https://doi.org/10.1186/s13322-015-0007-9.
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List, N. H.; Zaleśny, R.; Murugan, N. A.; Kongsted, J.; Bartkowiak, W.; Ågren, H. Relation between Nonlinear Optical Properties of Push–Pull Molecules and Metric of Charge Transfer Excitations. J. Chem. Theory Comput. 2015, 11 (9), 4182–4188. https://doi.org/10.1021/acs.jctc.5b00538.
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Zaleśny, R.; Baranowska-Łączkowska, A.; Medveď, M.; Luis, J. M. Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities. J. Chem. Theory Comput. 2015, 11 (9), 4119–4128. https://doi.org/10.1021/acs.jctc.5b00434.
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Zaleśny, R.; Tian, G.; Hättig, C.; Bartkowiak, W.; Ågren, H. Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline. J. Comput. Chem. 2015, 36 (15), 1124–1131. https://doi.org/10.1002/jcc.23903.
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Beker, W.; Stachowicz-Kuśnierz, A.; Zaklika, J.; Ziobro, A.; Ordon, P.; Komorowski, L. Atomic polarization justified Fukui indices and the affinity indicators in aromatic heterocycles and nucleobases. Comp. Theo. Chem. 2015, 1065, 42–49. https://doi.org/10.1016/j.comptc.2015.04.023.
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Wielgus, M.; Michalska, J.; Samoc, M.; Bartkowiak, W. Two-photon solvatochromism III: Experimental study of the solvent effects on two-photon absorption spectrum of p-nitroaniline. DyesPigment 2015, 113, 426–434. https://doi.org/10.1016/j.dyepig.2014.09.009.
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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.

Publications of our group members in 2016:

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Murugan, N. A.; Zaleśny, R.; Kongsted, J.; Nordberg, A.; Ågren, H. Promising two-photon probes for in vivo detection of β amyloid deposits. Chem. Commun. 2014, 50 (79), 11694–11697. https://doi.org/10.1039/C4CC03897E.
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Szabla, R.; Šponer, J. E.; Šponer, J.; Sobolewski, A. L.; Góra, R. W. Solvent effects on the photochemistry of 4-aminoimidazole-5-carbonitrile, a prebiotically plausible precursor of purines. Phys. Chem. Chem. Phys. 2014, 16 (33), 17617–17626. https://doi.org/10.1039/C4CP02074J.
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Strasburger, K. High angular momentum states of lithium atom, studied with symmetry-projected explicitly correlated Gaussian lobe functions. J. Chem. Phys. 2014, 141 (4), 044104. https://doi.org/10.1063/1.4890373.
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Cioslowski, J.; Strasburger, K.; Matito, E. Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom. J. Chem. Phys. 2014, 141 (4), 044128. https://doi.org/10.1063/1.4891301.
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Vivas, M. G.; Silva, D. L.; Malinge, J.; Boujtita, M.; Zaleśny, R.; Bartkowiak, W.; Ågren, H.; Canuto, S.; De Boni, L.; Ishow, E.; Mendonca, C. R. Molecular Structure – Optical Property Relationships for a Series of Non-Centrosymmetric Two-photon Absorbing Push-Pull Triarylamine Molecules. Sci. Rep. 2014, 4. https://doi.org/10.1038/srep04447.
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Zaleśny, R. Anharmonicity contributions to the vibrational first and second hyperpolarizability of para-disubstituted benzenes. Chem. Phys. Lett. 2014, 595–596, 109–112. https://doi.org/10.1016/j.cplett.2014.01.041.
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Kozłowska, J.; Bartkowiak, W. The effect of spatial confinement on the noble-gas HArF molecule: structure and electric properties. Chem. Phys. 2014, 441, 83–92. https://doi.org/10.1016/j.chemphys.2014.07.008.
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Panek, J. J.; Jezierska-Mazzarello, A.; Lipkowski, P.; Martyniak, A.; Filarowski, A. Comparison of Resonance Assisted and Charge Assisted Effects in Strengthening of Hydrogen Bonds in Dipyrrins. J. Chem. Inf. Model. 2014, 54 (1), 86–95. https://doi.org/10.1021/ci400091f.
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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.; Grabowski, S. J. Could the lithium bond be classified as the σ-hole bond? – QTAIM and NBO analysis. Chem. Phys. Lett. 2014, 591, 113–118. https://doi.org/10.1016/j.cplett.2013.11.017.
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Kozłowska, J.; Zaleśny, R.; Bartkowiak, W. On the nonlinear electrical properties of molecules in confined spaces – From cylindrical harmonic potential to carbon nanotube cages. Chem. Phys. 2014, 428, 19–28. https://doi.org/10.1016/j.chemphys.2013.10.007.
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Sowula, M.; Misiaszek, T.; Bartkowiak, W. Solvent effect on the vibrational spectrum of Michler's ketone. Experimental and theoretical investigations. Spectr. Acta Part A: Molec. Bio. Spect. 2014, 131, 678–685. https://doi.org/10.1016/j.saa.2014.04.143.
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Murugan, N. A.; Zaleśny, R.; Kongsted, J.; Ågren, H. Chelation-Induced Quenching of Two-Photon Absorption of Azacrown Ether Substituted Distyryl Benzene for Metal Ion Sensing. J. Chem. Theory Comput. 2014, 10 (2), 778–788. https://doi.org/10.1021/ct400924u.
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Strasburger, K.; Naciążek, P. Electric dipole hyperpolarizability of the beryllium atom in the gas phase and in spatial confinement. J. Phys. B: At. Mol. Opt. Phys. 2014, 47 (2), 025002. https://doi.org/10.1088/0953-4075/47/2/025002.
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Szabla, R.; Góra, R. W.; Šponer, J.; Šponer, J. E. Molecular Mechanism of Diaminomaleonitrile to Diaminofumaronitrile Photoisomerization: An Intermediate Step in the Prebiotic Formation of Purine Nucleobases. Chem. Eur. J. 2014, 20 (9), 2515–2521. https://doi.org/10.1002/chem.201304224.
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Wielgus, M.; Bartkowiak, W. Solvent Effect on Two-Photon Absorption of Organic Molecules. In Handbook of solvents; Wypych, G., Ed.; ChemTec: Toronto, New York, 2014; Vol. 1, pp 695–702.
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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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Bielecka, U.; Janus, K.; Bartkowiak, W. Nanoaggregation of p3ht in chloroform-anisole solution: relationship between morphology and electrical properties. In Proc. SPIE; 2014; Vol. 9185, pp 91850E-91850E – 7. https://doi.org/10.1117/12.2061626.

Publications of our group members in 2016:

(1)
Filipczak, K.; Karolczak, J.; Lipkowski, P.; Filarowski, A.; Ziółek, M. Photochromic cycle of 2′-hydroxyacetophenone azine studied by absorption and emission spectroscopy in different solvents. J. Chem. Phys. 2013, 139 (10), 104305. https://doi.org/10.1063/1.4820136.
(1)
Bielecka, U.; Lutsyk, P.; Nyk, M.; Janus, K.; Samoc, M.; Bartkowiak, W.; Nespurek, S. Hole transport in organic field-effect transistors with active poly(3-hexylthiophene) layer containing CdSe quantum dots. Mater. Sci-Pol 2013, 31 (2), 288–297. https://doi.org/10.2478/s13536-013-0101-0.
(1)
Zierkiewicz, W.; Zaleśny, R.; Hobza, P. On the nature of unusual intensity changes in the infrared spectra of the enflurane⋯acetone complexes. Phys. Chem. Chem. Phys. 2013, 15 (16), 6001–6007. https://doi.org/10.1039/C3CP50385B.
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Jędrzejewski, M.; Ordon, P.; Komorowski, L. Variation of the electronic dipole polarizability on the reaction path. J. Mol. Model. 2013, 19 (10), 4203–4207. https://doi.org/10.1007/s00894-013-1812-1.
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Góra, R. W.; Maj, M.; Grabowski, S. J. Resonance-assisted hydrogen bonds revisited. Resonance stabilization vs. charge delocalization. Phys. Chem. Chem. Phys. 2013, 15 (7), 2514–2522. https://doi.org/10.1039/C2CP43562D.
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Czyżnikowska, Ż.; Góra, R. W.; Zaleśny, R.; Bartkowiak, W.; Baranowska-Łączkowska, A.; Leszczyński, J. The Effect of Intermolecular Interactions on the Electric Dipole Polarizabilities of Nucleic Acid Base Complexes. Chem. Phys. Lett. 2013, 555 (0), 230–234. https://doi.org/http://dx.doi.org/10.1016/j.cplett.2012.10.087.
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Bulik, I. W.; Zaleśny, R.; Bartkowiak, W.; Luis, J. M.; Kirtman, B.; Scuseria, G. E.; Avramopoulos, A.; Reis, H.; Papadopoulos, M. G. Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities. J. Comput. Chem. 2013, 34 (20), 1775–1784. https://doi.org/10.1002/jcc.23316.
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Maj, M.; Jeon, J.; Góra, R. W.; Cho, M. Induced Optical Activity of DNA-Templated Cyanine Dye Aggregates: Exciton Coupling Theory and TD-DFT Studies. J. Phys. Chem. A 2013, 117 (29), 5909–5918. https://doi.org/10.1021/jp309807y.
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Beker, W.; Szarek, P.; Komorowski, L.; Lipiński, J. Reactivity Patterns of Imidazole, Oxazole, and Thiazole As Reflected by the Polarization Justified Fukui Functions. J. Phys. Chem. A 2013, 117 (7), 1596–1600. https://doi.org/10.1021/jp309390j.
(1)
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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Vivas, M. G.; Silva, D. L.; De Boni, L.; Bretonniere, Y.; Andraud, C.; Laibe-Darbour, F.; Mulatier, J.-C.; Zaleśny, R.; Bartkowiak, W.; Canuto, S.; Mendonca, C. R. Revealing the Electronic and Molecular Structure of Randomly Oriented Molecules by Polarized Two-Photon Spectroscopy. J. Phys. Chem. Lett. 2013, 4 (10), 1753–1759. https://doi.org/10.1021/jz4007004.
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Wołcyrz, M. M.; Strasburger, K.; Chojnacki, H. Two-photon annihilation rate of the positronic HCN molecule. Mol. Phys. 2013, 111 (2), 345–352. https://doi.org/10.1080/00268976.2012.726377.
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Kozłowska, J.; Wielgus, M.; Bartkowiak, W. TD-DFT study on the charge-transfer excitations of anions possessing double or triple bonds. Comp. Theo. Chem. 2013, 1014, 49–55. https://doi.org/10.1016/j.comptc.2013.03.028.
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Zaleśny, R.; Góra, R. W.; Kozłowska, J.; Luis, J. M.; Ågren, H.; Bartkowiak, W. Resonant and Nonresonant Hyperpolarizabilities of Spatially Confined Molecules: A Case Study of Cyanoacetylene. J. Chem. Theory Comput. 2013, 9 (8), 3463–3472. https://doi.org/10.1021/ct400410m.
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Sitkiewicz, S. P.; Mikołajczyk, M. M.; Toman, P.; Zaleśny, R.; Bartkowiak, W. Towards first-principles based modeling of poly-3-alkylthiophenes: The nature of interactions in 2,2′-bithiophene dimer. Chem. Phys. Lett. 2013, 566, 67–70. https://doi.org/10.1016/j.cplett.2013.02.061.
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Wielgus, M.; Zaleśny, R.; Murugan, N. A.; Kongsted, J.; Ågren, H.; Samoc, M.; Bartkowiak, W. Two-Photon Solvatochromism II: Experimental and Theoretical Study of Solvent Effects on the Two-Photon Absorption Spectrum of Reichardt's Dye. ChemPhysChem 2013, 14 (16), 3731–3739. https://doi.org/10.1002/cphc.201300695.
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Olesiak-Banska, J.; Matczyszyn, K.; Zaleśny, R.; Murugan, N. A.; Kongsted, J.; Ågren, H.; Bartkowiak, W.; Samoc, M. Revealing Spectral Features in Two-Photon Absorption Spectrum of Hoechst 33342: A Combined Experimental and Quantum-Chemical Study. J. Phys. Chem. B 2013, 117 (40), 12013–12019. https://doi.org/10.1021/jp407144k.
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Góra, R. W.; Błasiak, B. On the Origins of Large Interaction-Induced First Hyperpolarizabilities in Hydrogen-Bonded π-Electronic Complexes. J. Phys. Chem. A 2013, 117 (31), 6859–6866. https://doi.org/10.1021/jp405144f.
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Baranowska-Łączkowska, A.; Fernández, B.; Zaleśny, R. New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes. J. Comput. Chem. 2013, 34 (4), 275–283. https://doi.org/10.1002/jcc.23124.
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Szabla, R.; Tuna, D.; Góra, R. W.; Šponer, J.; Sobolewski, A. L.; Domcke, W. Photochemistry of 2-Aminooxazole, a Hypothetical Prebiotic Precursor of RNA Nucleotides. J. Phys. Chem. Lett. 2013, 4 (16), 2785–2788. https://doi.org/10.1021/jz401315e.
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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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Zakrzewska, A.; Zaleśny, R.; Kolehmainen, E.; Ośmiałowski, B.; Jędrzejewska, B.; Ågren, H.; Pietrzak, M. Substituent effects on the photophysical properties of fluorescent 2-benzoylmethylenequinoline difluoroboranes: A combined experimental and quantum chemical study. Dyes Pigm. 2013, 99 (3), 957–965. https://doi.org/10.1016/j.dyepig.2013.08.002.
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Łączkowski, K. Z.; Czyżnikowska, Ż.; Zaleśny, R.; Baranowska-Łączkowska, A. The B–H–B bridging interaction in B-substituted oxazaborolidine–borane complexes: a theoretical study. Struct. Chem. 2013, 24 (5), 1485–1492. https://doi.org/10.1007/s11224-012-0178-9.
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Szabla, R.; Šponer, J. E.; Šponer, J.; Góra, R. W. Theoretical studies of the mechanism of 2-aminooxazole formation under prebiotically plausible conditions. Phys. Chem. Chem. Phys. 2013, 15 (20), 7812–7818. https://doi.org/10.1039/C3CP50320H.
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Baranowska-Łączkowska, A.; Bartkowiak, W.; Góra, R. W.; Pawłowski, F.; Zaleśny, R. On the Performance of Long-Range-Corrected Density Functional Theory and Reduced-Size Polarized LPol-n Basis Sets in Computations of Electric Dipole (Hyper)Polarizabilities of π-Conjugated Molecules. J. Comput. Chem. 2013, 34 (10), 819–826. https://doi.org/10.1002/jcc.23197.

All publications of our group members:

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Janicki, M. J.; Roberts, S. J.; Šponer, J.; Powner, M. W.; Góra, R. W.; Szabla, R. Photostability of oxazoline RNA-precursors in UV-rich prebiotic environments. Chem. Commun. 2018. https://doi.org/10.1039/C8CC07343K.
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Murugan, N. A.; Zaleśny, R.; Ågren, H. Unusual binding-site-specific photophysical properties of a benzothiazole-based optical probe in amyloid beta fibrils. Phys. Chem. Chem. Phys. 2018, 20 (31), 20334–20339. https://doi.org/10.1039/C8CP03274B.
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Zaleśny, R.; Medved', M.; Góra, R. W.; Reis, H.; Luis, J. M. Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems. Phys. Chem. Chem. Phys. 2018, 20 (30), 19841–19849. https://doi.org/10.1039/C8CP02967A.
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Leen, V.; Laine, M.; Ngongo, J. M.; Lipkowski, P.; Verbelen, B.; Kochel, A.; Dehaen, W.; Van der Auweraer, M.; Nadtochenko, V.; Filarowski, A. Impact of the Keto–Enol Tautomeric Equilibrium on the BODIPY Chromophore. J. Phys. Chem. A 2018, 122 (28), 5955–5961.
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Beerepoot, M. T. P.; Alam, Md. M.; Bednarska, J.; Bartkowiak, W.; Ruud, K.; Zaleśny, R. Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths. J. Chem. Theory Comput. 2018, 14 (7), 3677–3685.
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Janicki, M. J.; Szabla, R.; Šponer, J.; Góra, R. W. Solvation effects alter the photochemistry of 2-thiocytosine. Chem. Phys. 2018. https://doi.org/10.1016/j.chemphys.2018.06.016.
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Jędrzejewska, B.; Grabarz, A.; Bartkowiak, W.; Ośmiałowski, B. Spectral and physicochemical properties of difluoroboranyls containing N,N-dimethylamino group studied by solvatochromic methods. Spectrochim. Acta A Mol. Biomol. Spectrosc. 2018, 199, 86–95. https://doi.org/10.1016/j.saa.2018.03.048.
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Ehrmaier, J.; Janicki, M. J.; Sobolewski, A. L.; Domcke, W. Mechanism of photocatalytic water splitting with triazine-based carbon nitrides: insights from ab initio calculations for the triazine–water complex. Phys. Chem. Chem. Phys. 2018, 20 (21), 14420–14430. https://doi.org/10.1039/C8CP01998C.
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Janicki, M. J.; Szabla, R.; Šponer, J.; Góra, R. W. Electron-driven proton transfer enables nonradiative photodeactivation in microhydrated 2-aminoimidazole. Faraday Discuss. 2018. https://doi.org/10.1039/C8FD00086G.
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Chołuj, M.; Kozłowska, J.; Bartkowiak, W. Benchmarking DFT methods on linear and nonlinear electric properties of spatially confined molecules. Int. J. Quantum Chem. 2018, 118 (17), e25666. https://doi.org/10.1002/qua.25666.
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Justyniarski, A.; Zaręba, J. K.; Hańczyc, P.; Fita, P.; Chołuj, M.; Zaleśny, R.; Samoć, M. Utilizing formation of dye aggregates with aggregation-induced emission characteristics for enhancement of two-photon absorption. J. Mater. Chem. C 2018, 6 (16), 4384–4388. https://doi.org/10.1039/C7TC05509A.
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Cioslowski, J.; Strasburger, K. Five- and six-electron harmonium atoms: Highly accurate electronic properties and their application to benchmarking of approximate 1-matrix functionals. J. Chem. Phys. 2018, 148 (14), 144107. https://doi.org/10.1063/1.5021419.
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Menšík, M.; Toman, P.; Bielecka, U.; Bartkowiak, W.; Pfleger, J.; Paruzel, B. On the methodology of the determination of charge concentration dependent mobility from organic field-effect transistor characteristics. Phys. Chem. Chem. Phys. 2018, 20 (4), 2308–2319. https://doi.org/10.1039/C7CP06423C.
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Szkaradek, K.; Buzar, K.; Pidko, E. A.; Szyja, B. M. Supported Ru Metalloporphyrins for Electrocatalytic CO2 Conversion. ChemCatChem 2018. https://doi.org/10.1002/cctc.201701045.
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Kinastowska, K.; Barroso, J.; Yate, L.; Pavlov, V.; Chuvilin, A.; Bartkowiak, W.; Grzelczak, M. Cobalt oxide as a selective co-catalyst for water oxidation in the presence of an organic dye. Photochem. Photobiol. Sci. 2017, 16 (12), 1771–1777. https://doi.org/10.1039/C7PP00320J.
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Ordon, P.; Komorowski, L.; Jedrzejewski, M. Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate. J. Chem. Phys. 2017, 147 (13), 134109. https://doi.org/10.1063/1.4995028.
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Bednarska, J.; Zaleśny, R.; Tian, G.; Murugan, N. A.; Ågren, H.; Bartkowiak, W. Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones. Molecules 2017, 22 (10), 1643. https://doi.org/10.3390/molecules22101643.
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Zaleśny, R.; Chołuj, M.; Kozłowska, J.; Bartkowiak, W.; Luis, J. M. Vibrational nonlinear optical properties of spatially confined weakly bound complexes. Phys. Chem. Chem. Phys. 2017, 19 (35), 24276–24283. https://doi.org/10.1039/C7CP04259K.
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Bednarska, J.; Zaleśny, R.; Bartkowiak, W.; Ośmiałowski, B.; Medved', M.; Jacquemin, D. Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples. J. Chem. Theory Comput. 2017, 13 (9), 4347–4356. https://doi.org/10.1021/acs.jctc.7b00469.
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Szabla, R.; Kruse, H.; Šponer, J.; Góra, R. W. Water–chromophore electron transfer determines the photochemistry of cytosine and cytidine. Phys. Chem. Chem. Phys. 2017, 19 (27), 17531–17537. https://doi.org/10.1039/C7CP02635H.
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Chołuj, M.; Bartkowiak, W.; Naciążek, P.; Strasburger, K. On the calculations of the static electronic dipole (hyper)polarizability for the free and spatially confined H−. J. Chem. Phys. 2017, 146 (19), 194301. https://doi.org/10.1063/1.4983064.
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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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Xu, J.; Tsanakopoulou, M.; Magnani, C. J.; Szabla, R.; Šponer, J. E.; Šponer, J.; Góra, R. W.; Sutherland, J. D. A prebiotically plausible synthesis of pyrimidine β-ribonucleosides and their phosphate derivatives involving photoanomerization. Nat. Chem. 2017, 9 (4), 303–309. https://doi.org/10.1038/nchem.2664.
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Toman, P.; Menšík, M.; Bartkowiak, W.; Pfleger, J. Modelling of the charge carrier mobility in disordered linear polymer materials. Phys. Chem. Chem. Phys. 2017, 19 (11), 7760–7771. https://doi.org/10.1039/C6CP07789G.
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Kozłowska, J.; Chołuj, M.; Zaleśny, R.; Bartkowiak, W. Two-photon absorption of the spatially confined LiH molecule. Phys. Chem. Chem. Phys. 2017, 19 (11), 7568–7575. https://doi.org/10.1039/C6CP07368A.
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Bednarska, J.; Zaleśny, R.; Wielgus, M.; Jędrzejewska, B.; Puttreddy, R.; Rissanen, K.; Bartkowiak, W.; Ågren, H.; Ośmiałowski, B. Two-photon absorption of BF2-carrying compounds: insights from theory and experiment. Phys. Chem. Chem. Phys. 2017, 19 (8), 5705–5708. https://doi.org/10.1039/C7CP00063D.
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Grabarz, A. M.; Jędrzejewska, B.; Zakrzewska, A.; Zaleśny, R.; Laurent, A. D.; Jacquemin, D.; Ośmiałowski, B. Photophysical Properties of Phenacylphenantridine Difluoroboranyls: Effect of Substituent and Double Benzannulation. J. Org. Chem. 2017, 82 (3), 1529–1537. https://doi.org/10.1021/acs.joc.6b02732.
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Cioslowski, J.; Strasburger, K. Harmonium atoms at weak confinements: The formation of the Wigner molecules. J. Chem. Phys. 2017, 146 (4), 044308. https://doi.org/10.1063/1.4974273.
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Medved', M.; Budzák, Š.; Bartkowiak, W.; Reis, H. Solvent Effects on Molecular Electric Properties. In Handbook of Computational Chemistry; Leszczynski, J., Kaczmarek-Kedziera, A., Puzyn, T., G. Papadopoulos, M., Reis, H., K. Shukla, M., Eds.; Springer International Publishing: Cham, 2017; pp 741–794.
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Komorowski, L.; Ordon, P.; Jędrzejewski, M. The Reaction Fragility Spectrum. Phys. Chem. Chem. Phys. 2016. https://doi.org/10.1039/C6CP06519H.
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Zaleśny, R.; Garcia-Borràs, M.; Góra, R. W.; Medved', M.; Luis, J. M. On the physical origins of interaction-induced vibrational (hyper)polarizabilities. Phys. Chem. Chem. Phys. 2016, 18 (32), 22467–22477. https://doi.org/10.1039/C6CP02500E.
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Szabla, R.; Góra, R. W.; Šponer, J. Ultrafast excited-state dynamics of isocytosine. Phys. Chem. Chem. Phys. 2016, 18 (30), 20208–20218. https://doi.org/10.1039/C6CP01391K.
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Šponer, J. E.; Szabla, R.; Góra, R. W.; Saitta, A. M.; Pietrucci, F.; Saija, F.; Mauro, E. D.; Saladino, R.; Ferus, M.; Civiš, S.; Šponer, J. Prebiotic synthesis of nucleic acids and their building blocks at the atomic level – merging models and mechanisms from advanced computations and experiments. Phys. Chem. Chem. Phys. 2016, 18 (30), 20047–20066. https://doi.org/10.1039/C6CP00670A.
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Strasburger, K. The order of three lowest-energy states of the six-electron harmonium at small force constant. J. Chem. Phys. 2016, 144 (23), 234304. https://doi.org/10.1063/1.4953677.
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Szabla, R.; Góra, R. W.; Janicki, M.; Sponer, J. Photorelaxation of Imidazole and Adenine via Electron-Driven Proton Transfer Along H2O Wires. Faraday Discuss. 2016. https://doi.org/10.1039/C6FD00131A.
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Jędrzejewski, M.; Ordon, P.; Komorowski, L. Atomic Resolution for the Energy Derivatives on the Reaction Path. The Journal of Physical Chemistry A 2016, 120 (21), 3780–3787. https://doi.org/10.1021/acs.jpca.6b03408.
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Strasburger, K. Excited S-symmetry states of positronic lithium and beryllium. J. Chem. Phys. 2016, 144 (14), 144316. https://doi.org/10.1063/1.4945707.
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Grabarz, A. M.; Laurent, A. D.; Jędrzejewska, B.; Zakrzewska, A.; Jacquemin, D.; Ośmiałowski, B. The Influence of the π-Conjugated Spacer on Photophysical Properties of Difluoroboranyls Derived from Amides Carrying a Donor Group. J. Org. Chem. 2016, 81 (6), 2280–2292. https://doi.org/10.1021/acs.joc.5b02691.
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Zaleśny, R.; Murugan, N. A.; Tian, G.; Medved', M.; Ågren, H. First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF2) Core Complex. J. Phys. Chem. B 2016, 120 (9), 2323–2332. https://doi.org/10.1021/acs.jpcb.5b09726.
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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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Jędrzejewska, B.; Ośmiałowski, B.; Zaleśny, R. Application of spectroscopic and theoretical methods in the studies of photoisomerization and photophysical properties of the push–pull styryl-benzimidazole dyes. Photochem. Photobiol. Sci. 2016, 15 (1), 117–128. https://doi.org/10.1039/C5PP00361J.
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Jędrzejewska, B.; Zakrzewska, A.; Mlostoń, G.; Budzák, Š.; Mroczyńska, K.; Grabarz, A. M.; Kaczorowska, M. A.; Jacquemin, D.; Ośmiałowski, B. Synthesis and Photophysical Properties of Novel Donor–Acceptor N-(Pyridin-2-yl)-Substituted Benzo(thio)amides and Their Difluoroboranyl Derivatives. J. Phys. Chem. A 2016, 120 (24), 4116–4123. https://doi.org/10.1021/acs.jpca.6b04004.
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Xu, J.; Tsanakopoulou, M.; Magnani, C. J.; Szabla, R.; Šponer, J. E.; Šponer, J.; Góra, R. W.; Sutherland, J. D. A prebiotically plausible synthesis of pyrimidine β-ribonucleosides and their phosphate derivatives involving photoanomerization. Nat Chem 2016, advance online publication. https://doi.org/10.1038/nchem.2664.
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Chołuj, M.; Bartkowiak, W. Ground-state dipole moment of the spatially confined carbon monoxide and boron fluoride molecules. Chem. Phys. Lett. 2016, 663, 84–89. https://doi.org/10.1016/j.cplett.2016.09.072.
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Wielgus, M.; Gordel, M.; Samoć, M.; Bartkowiak, W. Solvent Effects on the Optical Properties of PEG-SH and CTAB Capped Gold Nanorods. Acta Physica Polonica A 2016, 130 (6), 1380–1384. https://doi.org/10.12693/APhysPolA.130.1380.
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Bednarska, J.; Zaleśny, R.; Arul Murugan, N.; Bartkowiak, W.; Ågren, H.; Odelius, M. Elucidating the Mechanism of Zn(2+) Sensing by a Bipyridine Probe Based on Two-Photon Absorption. J. Phys. Chem. B 2016, 120 (34), 9067–9075. https://doi.org/10.1021/acs.jpcb.6b04949.
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Wielgus, M.; Samoć, M.; Bartkowiak, W. Two-photon absorption of Crystal Violet in solutions: Analysis of the solvent effect and aggregation process based on linear and nonlinear absorption spectra. Journal of Molecular Liquids 2016, 222, 125–132. https://doi.org/10.1016/j.molliq.2016.07.022.
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Zaleśny, R.; Góra, R. W.; Luis, J. M.; Bartkowiak, W. On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement. Phys. Chem. Chem. Phys. 2015, 17 (34), 21782–21786. https://doi.org/10.1039/C5CP02865E.
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Szabla, R.; Šponer, J.; Góra, R. W. Electron-Driven Proton Transfer Along H2O Wires Enables Photorelaxation of πσ* States in Chromophore–Water Clusters. J. Phys. Chem. Lett. 2015, 6 (8), 1467–1471. https://doi.org/10.1021/acs.jpclett.5b00261.
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Szabla, R.; Campos, J.; Šponer, J. E.; Šponer, J.; Góra, R. W.; Sutherland, J. D. Excited-state hydrogen atom abstraction initiates the photochemistry of β-2′-deoxycytidine. Chem. Sci. 2015, 6 (3), 2035–2043. https://doi.org/10.1039/C4SC03761H.