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Robert Zaleśny, PhD, DSc
Faculty, Zaleśny Group
Email: robert.zalesny@pwr.edu.pl
Office:A3 / 315
Phone:+48 71 320 3606

Theoretical chemist with research interests in molecular nonlinear optics.

Dr. Robert Zaleśny joined the Faculty of Chemistry at the Wroclaw University of Science and Technology in 2008 where he serves currently as an Assistant Professor. He co-authored over 70 peer-reviewed publications and book chapters. His research focuses on electronic and vibrational structure theory of organic molecules with a special emphasis on multiphoton absorption.

CV

CV

PapersMonographs

(1)
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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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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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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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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
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.
(1)
Zaleśny, R.; Bulik, I. W.; Mikołajczyk, M.; Bartkowiak, W.; Luis, J. M.; Kirtman, B.; Avramopoulos, A.; Papadopoulos, M. G. Critical assessment of density functional theory for computing vibrational (hyper)polarizabilities. In AIP Conference Proceedings; AIP Publishing, 2012; Vol. 1504, pp 655–658. https://doi.org/10.1063/1.4771780.
(1)
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.
(1)
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. Experimental and Theoretical Study on the One- and Two-Photon Absorption Properties of Novel Organic Molecules Based on Phenylacetylene and Azoaromatic Moieties. J. Phys. Chem. B 2012, 116 (50), 14677–14688. https://doi.org/10.1021/jp310731t.
(1)
Mikołajczyk, M. M.; Czyżnikowska, Ż.; Czeleń, P.; Bielecka, U.; Zaleśny, R.; Toman, P.; Bartkowiak, W. Quantum chemical study of hole transfer coupling in nucleic acid base complexes containing 7-deazaadenine. Chem. Phys. Lett. 2012, 537, 94–100. https://doi.org/10.1016/j.cplett.2012.04.018.
(1)
Reis, H.; Loboda, O.; Avramopoulos, A.; Papadopoulos, M. G.; Kirtman, B.; Luis, J. M.; Zaleśny, R. Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+. J. Comput. Chem. 2011, 32 (5), 908–914. https://doi.org/10.1002/jcc.21674.
(1)
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.
(1)
Linear-Scaling Techniques in Computational Chemistry and Physics; Zalesny, R., Papadopoulos, M. G., Mezey, P. G., Leszczynski, J., Eds.; Springer Netherlands: Dordrecht, 2011.
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Mikołajczyk, M. M.; Zaleśny, R.; Czyżnikowska, Ż.; Toman, P.; Leszczynski, J.; Bartkowiak, W. Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes. J. Mol. Model. 2011, 17 (9), 2143–2149. https://doi.org/10.1007/s00894-010-0865-7.
(1)
Vivas, M. G.; Silva, D. L.; Boni, L. de; Zalesny, R.; Bartkowiak, W.; Mendonca, C. R. Two-photon absorption spectra of carotenoids compounds. J. App. Phys. 2011, 109 (10), 103529. https://doi.org/10.1063/1.3590157.
(1)
Skwara, B.; Góra, R. W.; Zaleśny, R.; Lipkowski, P.; Bartkowiak, W.; Reis, H.; Papadopoulos, M. G.; Luis, J. M.; Kirtman, B. Electronic Structure, Bonding, Spectra, and Linear and Nonlinear Electric Properties of Ti@C28. J. Phys. Chem. A 2011, 115 (37), 10370–10381. https://doi.org/10.1021/jp206331n.
(1)
Vivas, M. G.; Silva, D. L.; Misoguti, L.; Zaleśny, R.; Bartkowiak, W.; Mendonca, C. R. Degenerate Two-Photon Absorption in All-Trans Retinal: Nonlinear Spectrum and Theoretical Calculations. J. Phys. Chem. A 2010, 114 (10), 3466–3470. https://doi.org/10.1021/jp910010g.


(1)
Linear-Scaling Techniques in Computational Chemistry and Physics; Zalesny, R., Papadopoulos, M. G., Mezey, P. G., Leszczynski, J., Eds.; Springer Netherlands: Dordrecht, 2011.
(1)
Czyżnikowska, Ż.; Zaleśny, R.; Papadopoulos, M. G. Nucleic Acid Base Complexes: Elucidation of the Physical Origins of Their Stability. In Practical Aspects of Computational Chemistry; Leszczynski, J., Shukla, M. K., Eds.; Springer Netherlands, 2009; pp 387–397. https://doi.org/10.1007/978-90-481-2687-3_20.
(1)
Bartkowiak, W.; Zaleśny, R. SOS Methods in Calculations of Electric NLO Properties. In Non-linear optical properties of matter: from molecules to condensed phases; Papadopoulos, M. G., Sadlej, A. J., Leszczynski, J., Eds.; Springer, 2006; pp 129–150.
(1)
Bartkowiak, W.; Skwara, B.; Zaleśny, R. The Influence of Solvent on the Two-Photon Absorption Cross Section and Hyperpolarizability of Molecules Exhibiting Large Solvatochromic Shifts. In Computational Aspects of Electric Polarizability Calculations: Atoms, Molecules and Clusters; Maroulis, G., Ed.; IOS Press, 2004; pp 317–324.

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