ZB-19. Theoretical Modelling of Chemical Processes



Head of the Group: Prof. Zdzisław Latajka

M.Sc. 1971, Ph.D. 1978, D.Sc. 1992, Prof. 1999


Rector of the Wrocław University (2003–2005).

Vice-Rector of the Wrocław University (1995–1999).

Deputy Director of the Institute of Chemistry (1993–1995).

Corresponding Member of the European Academy of Sciences, Arts and Humanities (since 2001).

Member of the General Council of Higher Education in Poland (1999–2002).

Vice-Chairman of the Users Council of the Wrocław Supercomputer and Networking Center (1997–2002).

Member of the Senate of the Wrocław University (since 1999).

Member of the University Accreditation Commission (1997–1999).

Visiting professor at the Université Pierre et Marie Curie, Paris, Université de Nancy I, Vandoeuvre-les-Nancy.

Member of the editorial boards of the Journal of Molecular Structure – THEOCHEM (1991-1996),
Wiadomości Chemiczne (since 1994).

Secretary of the Wrocław branch of the Polish Chemical Society (1992-1995).

Secretary of the Commission of Theory and Structure of Molecular and Condensed Systems,
Polish Academy of Sciences – Wrocław branch (1993–1995).

Member of the Polish Chemical Society, World Association of Theoretical Organic Chemists,
International Society of Theoretical Chemical Physics.


Research staff

Dr. Moc Jerzy, D.Sc.

Dr. Wieczorek Robert, D. Sc.

Dr. Berski Sławomir

Dr. Bil Andrzej

Dr. Dopieralski Przemysław

Dr. Durlak Piotr

Dr. Gordon Agnieszka

Dr. Mierzwicki Krzysztof

Dr. Panek Jarosław

Borkowska-Panek Monika, M Sc.

Okrasiński Piotr, M. Sc.

Panek Paweł, M. Sc.



Research topics


• Development of theoretical approaches in the study of molecular interactions.

• Application of advanced quantum chemical methods to the study of the electron structure and properties of molecules,
molecular complexes, clusters and solids.

• Theoretical analysis of the nature of chemical bonds and molecular complexes.

• Application of molecular dynamics methods to study of molecular complexes and crystals with hydrogen bond.

• Theoretical modelling of properties and structure of polymers and biopolymers.

• Theoretical modelling of nanomaterials.



Special equipment


• Silicon Graphics O2 Workstation.

• Two Multiprocessor PC cluster.



Recent research achievements


Explanation of the nature of chemical bonding in molecular systems containing rare gas atoms.

Proposition of new method for calculations of the basis set superposition error for many-body clusters.

The protein folding and protein structures belong to the most important issues of chemistry today.

The nature of the H-bonding interactions play a fundamental role in the energetics of peptide structures.
We need to understand the effects of structural modifications upon the energetics of proteins including those
influencing primary, secondary, and tertiary structural properties. The influence of environmental factors, such
as solvation, certainly plays an important role in protein-folding modeling, we also emphasize the necessity
of understanding the intrinsic energetics of peptides (i.e., in the absence of solvation) in order to better differentiate
the importance of the intrinsic and environmental influences. We examine the effects of H-bond cooperativity, relative
energies of alpha-helices to beta-strands, the influence of side chains on backbine, IR modes coupling, the distortion effects upon protonation, the peptide-solvent interaction. The results of quantum-chemical research on that field we have recently published in seven papers in JACS.





Selected papers


  1.  Berski S., Mierzwicki K., Bil A., Latajka Z.

The protocovalent N-O bond: Quantum Chemical Topology (QCT of ELF and ELI-D) study on the bonding in the nitrous acid H-O-N=O and its relevancy to the experiment.

Chem .Phys. Lett., 2008, 460, 559-562.

  1. Wieczorek R., Dannenberg J. J.
    Amide I vibrational frequencies of
    α-helical peptides based upon ONIOM and density functional theory (DFT) studies.
    J. Phys. Chem. B., 2008, 112, 1320-1328.

3.       Moc J., Musaev D.G., Morokuma K.,

Zeolite-supported palladium tetramer and its reactivity toward H2 molecules: computational

J. Phys. Chem. A, 2008, 112, 5973-5983

4.       Moc J., Gordon M.S.

A theoretical study of the reaction of Ti+ with propane.

Theor. Chem. Acc., 2008, 120, 243-261.

5.       Dopieralski P., Panek J., Latajka Z.

First-principles investigations of isomerization by proton transfer in β-fumaric acid crystal.

J. Chem. Phys., 2009, 130, 164517-1 – 164517-9  

6.       Durlak P., Latajka Z., Berski S.

A Car-Parrinello and Path Integral molecular dynamics study of the intramolecular lithium bond in the lithium 2-pyridyl-N-oxide acetate.

J.Chem.Phys., 2009, 131, 024308-1 – 024308-8

7.       Bil A., Latajka Z., Morrison C.A.

C70 oxides and ozonides and the mechanism of ozonolysis on the fullerene surface. A theoretical study.

J.Phys.Chem. A., 2009, 113, 9891 – 9898 

8.       Durlak P., Latajka Z.

Car-Parrinello and Path Integral molecular dynamics study of the intramolecular hydrogen bond in the novel class of anionic H-chelates: 6-nitro-2,3-dipyrrol-2-ylquinoxaline anion.

Chem.Phys.Lett.,  2009, 448, 173 – 177

9.       J. Moc

What is the energy barrier for H2 dissociation on group 13 sub-nanosized metal cluster to form dihydride? Density Functional dependence study.

Chem. Phys. Lett., 2009, 482, 15-19

10.   Dopieralski P.D, Latajka Z., Olovsson I.

Proton-transfer dynamics in the (HCO3-)2 dimer of KHCO3 from Car-Parrinello and Path-Integrals molecular dynamics calculations.

Acta Cryst. B, 2010, 66, 222 – 228