Department of Theoretical and Structural Chemistry

Department of Theoretical and Structural Chemistry

Department of Theoretical and Structural Chemistry
List of publications in 2013
Authors/co-authors being members of the Department are in bold.
1. Anna Ignaczak, Simulations of adiabatic electrochemical reduction of
the CF3 I molecule – Assessment of different models, Journal of Chemical
Theory and Computation, 9 (2013) 4304–4312.
2. Agnieszka J. Rybarczyk-Pirek, Lilianna Chęcińska, Magdalena
Małecka, Sławomir Wojtulewski, Intermolecular interactions of trichloromethyl group in the crystal state, the case of 2-trichloromethyl-3H-4quinazoline polymorphs and 1-methyl-2-trichloroacetylpyrrole – Hirshfeld
surface analysis of chlorine halogen bonding, Crystal Growth & Design,
13 (2013) 3913–3924.
3. Justyna Dominikowska, Marcin Palusiak, Halogen–halogen interaction in view of many-body approach, Chemical Physics Letters, 583 (2013)
8–13.
4. Barbara Bankiewicz, Marcin Palusiak, The shape of the halogen atom
– anisotropy of electron distribution and its dependence on basis set and
method used, Structural Chemistry, 24 (2013) 1297–1306.
5. Mirosław Jabłoński, Marcin Palusiak, The halogen· · ·oxygen interaction
in 3-halogenopropenal revisited – The dimer model vs. QTAIM indications,
Chemical Physics, 415 (2013) 207–213.
6. Wojciech Ozimiński, Marcin Palusiak, Justyna Dominikowska, Tadeusz M. Krygowski, Remco W.A. Havenith, Christopher M. Gibson, Patrick W. Fowler, Capturing the elusive aromaticicty of bicalicene, Physical
Chemistry Chemical Physics, 15 (2013) 3286–3293.
7. Lilianna Chęcińska, Wolfgang Morgenroth, Carsten Paulmann, Dylan
Jayatilaka, Birger Dittrich, A comparison of electron density from Hirshfeldatom refinement, X-ray wavefunction refinement and multipole refinement
on three urea derivatives, CrystEngComm, 15 (2013) 2084–2090.
8. Magdalena Małecka, Swastik Mondal, Sander van Smaalen, Carsten
Paulmann, Charge density distribution of 3-(1-amino-ethylidene)-2-methoxy2-oxo-2,3-dihydro-2λ5 benzo[e][1,2]oxaphosphinin-4-one, Acta Crystallographica Section B, 69 (2013) 621–628.
9. Piotr Matczak, Structural, electronic, and vibrational properties of acetylene on Pd(100) doped with Sn or Pb: A DFT cluster model study, Journal of Structural Chemistry, 54 (2013) 40–49.
10. Piotr Matczak, Performance of ONIOM in the investigations of trin-butyltin compounds, Computational and Theoretical Chemistry, 1013
(2013) 7–14.
11. Piotr Matczak, Evaluation of the ONIOM(B3PW91:HF) hybrid method
for modeling butyltin chlorides, Central European Journal of Chemistry,
11 (2013) 1257–1263.
12. Lilianna Chęcińska, Jarosław Lewkowski, Magdalena Małecka, Marek Dzięgielewski, Synthesis and characterization of N,N’-terephthalidenebis(oaminoaniline). Crystal structures of its two polymorphic forms controlled
by changing the crystallization solvent, Journal of Chemical Crystallography, 43 (2013) 421–428.
13. Adam Pastuszko, Karolina Niewinna, Małgorzata Czyż, Andrzej Jóźwiak,
Magdalena Małecka, Elżbieta Budzisz, Synthesis, X-ray structure, electrochemical properties and cytotoxic effects of new arene-ruthenium(II)
complexes, Journal of Organometallic Chemistry, 745–746 (2013) 64–70.
14. Bogumiła Kupcewicz, Grażyna Balcerowska-Czerniak, Magdalena Małecka, Piotr Paneth, Urszula Krajewska, Marek Rożalski, Structure–cytotoxic
activity relationship of 3-arylideneflavanone and chromanone (E,Z isomers) and 3-arylflavones, Bioorganic & Medicinal Chemistry Letters, 23
(2013) 4102–4106.
15. Anna Zakrzewska, Erkki Kolehmainen, Arto Valkonen, Esa Haapaniemi, Kari Rissanen, Lilianna Chęcińska, Borys Ośmiałowski, Substituent
effect in 2-benzoylmethylenequinoline difluoroborates exhibiting throughspace couplings. Multinuclear magnetic resonance, X-ray diffraction, and
computational study, Journal of Physical Chemistry A, 117 (2013) 252–
256.