Borys Szefczyk, Ph.D.

+48 71 320 26 75
+48 71 320 33 64

Research profile

Borys Szefczyk is a member of the Molecular Modelling and Quantum Chemistry Group. His current research interest focuses on the developement and application of computational methods for studying various systems important from the standpoint of chemistry and material engineering: gold surfaces and nanoparticles, self-assembled monolayers at the surface of solid materials, imprinting process in silica xerogels and ionic liquids applied to chemical catalysis and biphase systems. His main interest is in simulations of interfacial systems (both, liquid/liquid and liquid/solid). Main tools of the investigation are molecular dynamics and quantum chemistry.

Borys Szefczyk graduated from Wroclaw University of Technology in 2001 (MSc thesis) and obtained PhD in 2005 (PhD thesis). In 2000 he participated in the SOCRATES/ERASMUS Programme visiting the group of Prof. Adrian J. Mulholland at University of Bristol. In 2002 he was visiting scientist at Swiss Center for Scientific Computing, Manno, Switzerland, in group of Prof. Michele Parrinello. In 2006 Borys Szefczyk was awarded a twelve-month domestic grant for Young Scientists from the Foundation for Polish Science, extended for another year (2007). From 2008 untill 2011 he was working in the group of Prof. M. Natalia D. S. Cordeiro at the University of Porto, Portugal. Currently, he is assistant professor at Wrocław University of Technology.

Non-scientific interest comprises birdwatching, photography and classical guitar.


  1. B. Szefczyk, D. Grabarek, E. Walczak, T. Andruniów, Excited-state minima and emission energies of retinal chromophore analogues: Performance of CASSCF and CC2 methods as compared with CASPT2, J. Comput. Chem. 38 (20), 1799-1810 (2017) DOI
  2. J. Konieczny, B. Szefczyk, Structure of Alkylimidazolium-Based Ionic Liquids at the Interface With Vacuum and Water - a Molecular Dynamics Study, J. Phys. Chem. B 119 (9), 3795-3807 (2015) DOI
  3. J. Feder-Kubis, B. Szefczyk, M. Kubicki, Symmetrical imidazolium chloride based on (–)-menthol: synthesis, characterization and theoretical model of the reaction, J. Org. Chem. 80 (1), 237-246 (2015) DOI
  4. E. Walczak, B. Szefczyk, T. Andruniów, Erratum to „Geometries and vertical excitation energies in retinal analogues resolved at the CASPT2 level of theory: Critical assessment of the performance of CASSCF, CC2, and DFT methods”, Journal of Chemical Theory and Computation 11 5215–5215 (2014) DOI
  5. B. Szefczyk, R. Roszak, S. Roszak, Structure of the hexagonal NaYF4 phase from first-principles molecular dynamics, RSC Advances 4 (43), 22526-22535 (2014) DOI
  6. B. Szefczyk, W. A. Sokalski, Physical Nature of Intermolecular Interactions in [BMIM][PF6] Ionic Liquid, J.Phys.Chem. B 118 (8), 2147-2156 (2014) DOI
  7. E. Walczak, B. Szefczyk, T. Andruniów, Geometries and Vertical Excitation Energies in Retinal Analogues Resolved at the CASPT2 Level of Theory: Critical Assessment of the Performance of CASSCF, CC2, and DFT Methods, Journal of Chemical Theory and Computation 9 4915-4927 (2013) DOI
  8. M. Azenha, B. Szefczyk, D. Loureiro, P. Kathirvel, F. Silva, M. N. D. S. Cordeiro, Computational and Experimental Study of the Effect of PEG in the Preparation of Damascenone-Imprinted Xerogels, Langmuir 29 (6), 2024–2032 (2013) DOI
  9. Z. Benkova, B. Szefczyk, M. N. D. S. Cordeiro, Molecular Dynamics Study of Hydrated Poly(ethylene oxide) Chains Grafted on Siloxane Surface, Macromolecules 44 (9), 3639-3648 (2011) DOI
  10. M. Azenha, B. Szefczyk, D. Loureiro, P. Kathirvel, M. N. D. S. Cordeiro, F. Silva, Molecular Dynamics Simulations of Pregelification Mixtures for the Production of Imprinted Xerogels, Langmuir 27 (8), 5062-5070 (2011) DOI
  11. B. Szefczyk, M. N. D. S. Cordeiro, Physical Properties at the Base for the Development of an All-Atom Force Field for Ethylene Glycol, J. Phys. Chem. B 115 (12), 3013-3019 (2011) DOI
  12. B. Szefczyk, R. Franco, J. A. N. F. Gomes, M. N. D. S. Cordeiro, Structure of the interface between water and self-assembled monolayers of neutral, anionic and cationic alkane thiols, J. Mol. Struct. (THEOCHEM) 946 (1-3), 83-87 (2010) DOI
  13. B. Szefczyk, M. N. D. S. Cordeiro, R. Franco, J. A. N. F. Gomes, Molecular dynamics simulations of mouse ferrochelatase variants: what distorts and orientates the porphyrin?, J. Biol. Inorg. Chem. 14 (7), 1119-1128 (2009) DOI
  14. B. Szefczyk, Towards understanding phosphonoacetaldehyde hydrolase: an alternative mechanism involving proton transfer that triggers P-C bond cleavage, ChemComm (35), 4162-4164 (2008) DOI [PDF available upon request]
  15. B. Szefczyk, T. Andruniów, W. A. Sokalski, Ab initio multireference study of Hetero-Diels-Alder reaction of buta-1,3-diene with alkyl glyoxylates, J. Mol. Model. 14 (8), 727-733 (2008) DOI
  16. B. Szefczyk, F. Claeyssens, A. J. Mulholland, W. A. Sokalski, Quantum Chemical Analysis of Reaction Paths in Chorismate Mutase: Conformational Effects and Electrostatic Stabilization, Int.J.Quantum Chem. 107 (12), 2274-2285 (2007) DOI
  17. B. Szefczyk, P. Kędzierski, W. A. Sokalski, J. Leszczynski, Theoretical insights into catalysis by phosphonoacetylaldehyde hydrolase, Mol. Phys. 104 (13-14), 2203-2211 (2006) DOI [copy available upon request]
  18. P. Wielgus, R. W. Góra, B. Szefczyk, S. Roszak, J. Leszczynski, On the influence of microsolvation by argon atoms on the electron affinity properties of water dimer, J. Chem. Phys. 124 (9), 094304 (2006) DOI
  19. B. Szefczyk, Ph.D. Thesis: Theoretical methods for investigation of catalytic and inhibitory activity of enzymes, based on chorismate mutase and phenylalanine ammonia-lyase, (2005) [in Polish, PDF]
  20. A. Kluczyk, B. Szefczyk, N. Amrhein, J. Zoń, The Influence of (E)-Cinnamic Acid Analogues on Phenylalanine Ammonia-Lyase and Anthocyanin Biosynthesis, Pol. J. Chem. 79 583-592 (2005)
  21. J. Zoń, B. Szefczyk, W. Sawka-Dobrowolska, R. Gancarz, M. Kucharska-Zoń, R. Latajka, N. Amrhein, P. Miziak, W. Szczepanik, Experimental and ab initio calculated structures of 2-aminoindane-2-phosphonic acid, a potent inhibitor of phenylalanine ammonia-lyase, and theoretical studies of its binding to the model enzyme structure, New J. Chem. 28 1048-1055 (2004) DOI
  22. B. Szefczyk, A. J. Mulholland, K. E. Ranaghan, W. A. Sokalski, Differential Transition State Stabilization in Enzyme Catalysis: Quantum Chemical Analysis of Interactions in the Chorismate Mutase Reaction and Prediction of the Optimal Catalytic Field, J. Am. Chem. Soc. 126 (49), 16148-16159 (2004) DOI
  23. K. E. Ranaghan, L. Ridder, B. Szefczyk, W. A. Sokalski, J. C. Hermann, A. J. Mulholland, Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction, Org. Biomol. Chem. 2 (7), 968-980 (2004) DOI
  24. E. Dyguda-Kazimierowicz, B. Szefczyk, W. A. Sokalski, The mechanism of phosphoryl transfer reaction and the role of active site residues on the basis of ribokinase-like kinases, Int. J. Mol. Sci. 5 (4), 141-153 (2004)
  25. K. E. Ranaghan, L. Ridder, B. Szefczyk, W. A. Sokalski, J. C. Hermann, A. J. Mulholland, Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase, Mol. Phys. 101 (17), 2695-2714 (2003) DOI
  26. B. Szefczyk, W. A. Sokalski, J. Leszczynski, Optimal methods for calculation of the amount of intermolecular electron transfer, J. Chem. Phys. 117 (15), 6952-6958 (2002) DOI
  27. B. Szefczyk, M.Sc. Thesis: Modelling the chemical reactions, interactions and charge transfer in biological systems, (2001) [in Polish, PDF]