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Linear and nonlinear optical properties of molecular systems

W. Bartkowiak, R.W. Góra, J. Kozłowska, A. Roztoczyńska, K. Strasburger, R. Zaleśny

One of the main research topics in our group are linear and nonlinear electro-optic properties of molecules and molecular aggregates, as well as the influence of external confining potentials on these properties. Our research interests focus on theory and computations of electronic and vibrational (hyper)polarizabilities, simulations of multiphoton absorption in organic compounds, electronic structure and properties of π-conjugated systems, interaction-induced (hyper)polarizabilities of molecular clusters and theory and computations of solvent effects on molecular properties.1–14

ethidium

Intermolecular interactions

W. Bartkowiak, R.W. Góra, J. Kozłowska, P.Lipkowski, A. Roztoczyńska, R. Zaleśny

Theory of intermolecular interactions and computational studies of properties of weakly bound complexes is also a major subject of our studies. These include development of ab initio methods for analysis of intermolecular interactions in molecular complexes, including open shell and excited state species; studies of the influence of external potential on intermolecular interactions via effective Hamiltonian approach combined with approximate models of solvent (PCM, SCRF) and effective fragment potentials (EFP); studies of nonadditivity of intermolecular interactions; studies on the stepwise solvation of molecular anions; and applications of the quantum theory of atoms in molecules (QTAIM) in studies of intermolecular interactions, focusing on the hydrogen-bonded systems.15–21

heh

Formalism and applications of explicitly correlated wave functions

K. Strasburger

Research interests of Dr. Krzysztof Strasburger are in the formalism of explicitly correlated wave functions and its applications in studies of stability and properties of positronic atoms and molecules, interaction of antihydrogen with normal matter and electrooptic properties of spatially confined molecules.22–25

damn_levels

Photochemistry and photophysics of prebiotically relevant systems

R.W. Góra

One of the key factors that influenced the abiogenesis and evolution of first living organisms, was the unattenuated UV radiation. The first living organisms would be based on π-electronic macromolecules, susceptible to UV radiation induced damage that reached these molecules unattenuated through cell structures. These macromolecules probably would not have had the UV repair mechanisms present in contemporary living organisms. Thus UV radiation was an important selective factor, and an efficient energy source, driving the early stages of abiogenesis. In our studies we investigate photostability of molecules relevant to prebiotic chemistry and other relevant UV-induced processes.26–32

References

1
B. Skwara, R. W. Gora and W. Bartkowiak, Chemical Physics Letters, 2005, 406, 29–37. [Source]
2
B. Skwara, W. Bartkowiak, A. Zawada, R. W. Góra and J. Leszczynski, Chemical Physics Letters, 2007, 436, 116–123. [Source]
3
A. Kaczmarek, R. Zaleśny and W. Bartkowiak, Chemical Physics Letters, 2007, 449, 314–318. [Source]
4
A. Kaczmarek and W. Bartkowiak, Physical Chemistry Chemical Physics, 2009, 11, 2885. [Source]
5
B. Skwara, R. W. Góra, R. Zaleśny, P. Lipkowski, W. Bartkowiak, H. Reis, M. G. Papadopoulos, J. M. Luis and B. Kirtman, J. Phys. Chem. A, 2011, 115, 10370–10381. [Source]
6
R. W. Góra, R. Zaleśny, A. Zawada, W. Bartkowiak, B. Skwara, M. G. Papadopoulos and D. L. Silva, J. Phys. Chem. A, 2011, 115, 4691–4700. [Source]
7
A. Zawada, R. W. Góra, M. M. Mikołajczyk and W. Bartkowiak, J. Phys. Chem. A, 2012, 116, 4409–4416. [Source]
8
R. W. Góra, R. Zaleśny, J. Kozłowska, P. Naciążek, A. Roztoczyńska, K. Strasburger and W. Bartkowiak, The Journal of Chemical Physics, 2012, 137, 094307. [Source]
9
M. Wielgus, R. Zaleśny, N. A. Murugan, J. Kongsted, H. Ågren, M. Samoc and W. Bartkowiak, ChemPhysChem, 2013, 14, 3731–3739. [Source]
10
R. Zaleśny, R. W. Góra, J. Kozłowska, J. M. Luis, H. Ågren and W. Bartkowiak, J. Chem. Theory Comput., 2013, 9, 3463–3472. [Source]
11
R. Zaleśny, G. Tian, C. Hättig, W. Bartkowiak and H. Ågren, Journal of Computational Chemistry, 2015, 36, 1124–1131. [Source]
12
R. Zaleśny, N. A. Murugan, F. Gel’mukhanov, Z. Rinkevicius, B. Ośmiałowski, W. Bartkowiak and H. Ågren, J. Phys. Chem. A, 2015, 119, 5145–5152. [Source]
13
R. W. Góra and B. Błasiak, J. Phys. Chem. A, 2013, 117, 6859–6866. [Source]
14
R. Zaleśny, M. Garcia-Borràs, R. W. Góra, M. Medved’ and J. M. Luis, Phys. Chem. Chem. Phys., 2016, 18, 22467–22477. [Source]
15
R. W. Góra, M. Maj and S. J. Grabowski, Physical Chemistry Chemical Physics, 2013, 15, 2514. [Source]
16
R. W. Gora, S. J. Grabowski and J. Leszczynski, J. Phys. Chem. A, 2005, 109, 6397–6405. [Source]
17
R. W. Gora, W. Bartkowiak, S. Roszak and J. Leszczynski, The Journal of Chemical Physics, 2004, 120, 2802. [Source]
18
R. W. Gora, W. Bartkowiak, S. Roszak and J. Leszczynski, The Journal of Chemical Physics, 2002, 117, 1031. [Source]
19
P. Lipkowski and S. J. Grabowski, Chemical Physics Letters, 2014, 591, 113–118. [Source]
20
P. Lipkowski, J. Kozłowska, A. Roztoczyńska and W. Bartkowiak, Phys. Chem. Chem. Phys., 2014, 16, 1430–1440. [Source]
21
P. Lipkowski, A. Koll, A. Karpfen and P. Wolschann, Chemical Physics Letters, 2002, 360, 256–263. [Source]
22
M. M. Wołcyrz, K. Strasburger and H. Chojnacki, Molecular Physics, 2012, 111, 345–352. [Source]
23
K. Strasburger and H. Chojnacki, Physical Review Letters, 2002, 88. [Source]
24
K. Strasburger, The Journal of Chemical Physics, 2009, 131, 134103. [Source]
25
K. Strasburger and H. Chojnacki, The Journal of Chemical Physics, 1998, 108, 3218. [Source]
26
B. Błasiak, M. Maj, M. Cho and R. W. Góra, J. Chem. Theory Comput., 2015, 11, 3259–3266. [Source]
27
M. Maj, J. Jeon, R. W. Góra and M. Cho, J. Phys. Chem. A, 2013, 117, 5909–5918. [Source]
28
J. E. Šponer, R. Szabla, R. W. Góra, A. M. Saitta, F. Pietrucci, F. Saija, E. Di Mauro, R. Saladino, M. Ferus, S. Civiš and J. Šponer, Phys. Chem. Chem. Phys., 2016, 18, 20047–20066. [Source]
29
R. Szabla, J. Šponer and R. W. Góra, J. Phys. Chem. Lett., 2015, 6, 1467–1471. [Source]
30
R. Szabla, J. Campos, J. E. Šponer, J. Šponer, R. W. Góra and J. D. Sutherland, Chem. Sci., 2015, 6, 2035–2043. [Source]
31
R. Szabla, J. E. Šponer, J. Šponer, A. L. Sobolewski and R. W. Góra, Phys. Chem. Chem. Phys., 2014, 16, 17617. [Source]
32
R. Szabla, R. W. Góra, J. Šponer and J. E. Šponer, Chemistry – A European Journal, 2014, 20, 2515–2521. [Source]