back

Quantum Chemistry Group

 
 

group members
 
Mariusz Mitoraj, Dr habil, PhD
 
Monika Srebro-Hooper, Dr habil, PhD
 
James Hooper, Dr habil, PhD
 
Dominika Kaczmarczyk, Msc
 
Mercedes Kukułka, Msc
 
Grzegorz Niedzielski, Msc
 
Filip Sagan, Msc
 
Olga Żurowska, Msc

basic information
 

 



Current research
  1. Electrons as carriers of the Fisher information in molecules:
    • information origins of theories of electronic structure,
    • information continuity and its additive and non-additive contributions,
    • non-additive information tools for probing bonded atoms and chemical bonds; electron- localization function and contra-gradience criterion of bond localization and their use in chemistry.

  2. Orbital Communication Theory of the chemical bond:
    • molecular information channel from the bond-projected superposition principle,
    • entropic bond multiplicities and their covalent and ionic components,
    • many-orbital effects of conjugation between chemical bonds in molecular subsystems.

  3. Applications of Density-Functional Theory to chemical reactivity problems:
    • reactivity descriptors of the one-reactant treatment,
    • coupling between electronic and geometric degrees-of-freedom in molecular and reactive systems,
    • two-reactant approach in the electron-following and electron-preceding perspectives.

  4. Development of algorithms for global optimization of molecular geometry of small- and medium sized molecular systems.
  5. Methods of the type O(N), semiempirial approches,energy decomposition schemes.

  6. Conceptual DFT, properties of macrocyclic systems.

  7. Modeling of thin-film surface using molecular dynamic.

  8. Theoretical Description of Chemical Bonding based on natural orbitals for chemical valence (NOCV) and bond oritals (LOBO).

  9. Reaction profiles analyses based on NOCV's combined with energy decomposition scheme (ETS).

  10. Aplications of ETS-NOCV scheme in a description of varius types of chemical bonds: donor-acceptor, covalent, weak inter- and intra-molecular interactions, agostic bonds, hypervalent systems, non-typical bonding .

  11. Modeling of catalytic processes:
    • polimerization, copolimerization,
    • activation of X-H bonds (X=B,N,C,Si) by transition metal systems in the context of hydrogen storage materials.

  12. Ab initio and semiempirial molecular dynamics simulations.

  13. Spectroscopy of the selected systems in the context of solar cells (DSSC) and organic light emitting diodes(OLED).

Selected publications in 2009-2010:
  1. R. F. Nalewajski, "On Molecular Similarity in Communication Theory of the Chemical Bond", J. Math. Chem. 45, 607-626(2009).
  2. R. F. Nalewajski, "Communication-Theory Perspective on Valence-Bond Theory", J. Math. Chem.45, 709-724 (2009).
  3. R. F. Nalewajski, "Manifestations of the Pauli Exclusion Principle in Communication- Theory of the Chemical Bond",J. Math. Chem. 45, 776-789 (2009).
  4. R.F. Nalewajski"Entropic Descriptors of the Chemical Bond in H2: Local Resolution of Stockholder Atoms", J. Math. Chem45, 1041-1054 (2009).
  5. R.F. Nalewajski"Chemical Bond Descriptors from Molecular Information Channels in Orbital Resolution ", Int. J. Quantum Chem. 109, 425-440 (2009).
  6. R.F. Nalewajski, "Information Origins of the Chemical Bond: Bond Descriptors from Molecular Communication Channels in Orbital Resolution", Int. J. Quantum Chem. 109, 2495-2506 (2009).
  7. R.F. Nalewajski, "Multiple, Localized and Delocalized/Conjugated Bonds in the Orbital-Communication Theory of Molecular Systems", Advances Quantum Chem. 56, 217-250 (2009).
  8. R.F. Nalewajski,D. Szczepanik and J. Mrozek, "Bond Differentiation and Orbital Decoupling in the Orbital Communication Theory of the Chemical Bond", Adv. Quant. Chem. in press.
  9. R.F. Nalewajski, "Use of Non-Additive Information Measures in Exploring Molecular Electronic Structure: Stockholder Bonded Atoms and Role of Kinetic Energy in the Chemical Bond", J.Math.Chem. 47, 667-691 (2010).
  10. R.F. Nalewajski, "N-Dependence of Electronic Energies in Atoms and Molecules: Mulliken and Exponenti al Interpolations", J.Math.Chem. DOI: 10.1007/s10910-009-9630-5.
  11. R.F. Nalewajski, "Entropy/Information Coupling between Orbital-Communications in Molecular Subsystems", J.Math.Chem. DOI: 10.1007/s10910-009-9602-9.
  12. R.F. Nalewajski, "Multiple, Localized and Delocalized/Conjugated Bonds in the Orbital-Communication Theory of Molecular Systems", 56, Adv. Quant. Chem. 217-250 (2009).
  13. 1. J. Korchowiec, P. de Silva, M. Makowski, F. L. Gu, Y. Aoki “Elongation Cutoff Technique at Kohn-Sham Level of Theory”, Int. J. Quantum Chem. 2010, DOI: 10.1002/qua.22562.
  14. 2. M. Makowski, J. Korchowiec, F. L. Gu, Y. Aoki“Describing Electron Correlation Effects in the Framework of the Elongation Method--- Elongation MP2: Formalism, Implementation and Efficiency”, J. Comput. Chem. 2010, DOI 10.1002/jcc.21462.
  15. Y. Orimoto, F. L. Gu, J. Korchowiec, A. Imamura, Y. Aoki “Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field”, Theoret. Chem. Acc.125, 493 (2010).
  16. J. Korchowiec, J. Lewandowski, M. Makowski, F. L. Gu, and Y. Aoki "Elongation Cutoff Technique Armed with Quantum Fast Multipole Method for Linear Scaling", J. Comput. Chem. 30, (2009) 2515.
  17. K. Więcław, B. Korchowiec, H. Guermouche, Y. Corvis, J. Korchowiec, and E. Rogalska "Meloxicam and meloxicam-beta-cyclodextrin complex in model membranes: effect on the organization of monomolecular phospholipid films", Langmuir 25, (2009) 1417.
  18. J. Korchowiec, B. Korchowiec, W. Priebe, E. Rogalska"DFT Study on the Selectivity of Complexation of Metal Cations with a dioxadithia Crown Ether Ligand", J. Phys. Chem A. 12, (2008) 13633.
  19. Mariusz Mitoraj, Artur Michalak, Tom Ziegler “A Combined Charge and Energy Decomposition Scheme for Bond Analysis”, J. Chem. Theory Comput 5, 962 (2009).
  20. Tae-Jin Kim, Sung-Kwan Kim, Beom-Jun Kim, Jong Sok Hahn, Myung-Ahn Ok, Jong Hee Song, Dae-Ho Shin, Jaejung Ko, Minserk Cheong, Jin Kim, Hoshik Won, Mariusz Mitoraj, Monika Srebro, Artur Michalak and Sang Ook Kang "Half-Metallocene Titanium(IV) Phenyl Phenoxide for High Temperature Olefin Polymerization: Ortho-Substituent Effect at Ancillary o-Phenoxy Ligand for Enhanced Catalytic Performance”, Macromolecules 42, 6932–6943 (2009).
  21. Mariusz Mitoraj, Artur Michalak, Tom Ziegler "On the Nature of the Agostic Bond between Metal Centers and beta-Hydrogen Atoms in Alkyl Complexes. An Analysis Based on the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme (ETS-NOCV)”, Organometallics 28, 3727–3733 (2009).
  22. Monika Srebro, Mariusz Mitoraj “Role of ancillary ligands in a description of the copper(I) – bis(trimethylsilyl)acetylene bonding . A theoretical study” Organometallics 28, 3650–3655 (2009).
  23. Mitoraj Mariusz, Hongjuan Zhu, Artur Michalak and Tom Ziegler "On the Origin of the trans – influence in Square Planar d8 -complexes. A Theoretical Study", International Journal of Quantum Chemistry 109, 3379-3386 (2009).
  24. Mariusz Mitoraj, A. Michalak "Theoretical Description of Bonding in cis-W(CO)4(piperidine)2 and its Dimer ", Journal of Molecular Modeling, 16, 337 (2010).
  25. Monika Srebro, Artur Michalak, “Theoretical Analysis of Bonding in N-Heterocyclic Carbene−Rhodium Complexes”, Inorg. Chem. 48, 5361 (2009).
  26. Mariusz Mitoraj, Artur Michalak, “σ-Donor and π-Acceptor Properties of Phosphorus Ligands: An Insight from the Natural Orbitals for Chemical Valence”, Inorg. Chem 49, 578-582. (2010).
  27. Pawel Rejmak, Mariusz Mitoraj, Ewa Broclawik “Electronic view on ethene adsorption in Cu(I) exchanged zeolites”, Physical Chemistry Chemical Physic 12, 2321–2330(2010).
  28. Srebro M., Mitoraj Mariusz, Michalak A. “Binding of polar monomers in the complexes with organometallic ethylene polymerization catalysts: Natural Orbitals for Chemical Valence and Energy Decomposition Analysis”, Canadian Journal of Chemistry 87,1-16 (2009).
  29. Mariusz Radoń, Monika Srebro, Ewa Broclawik , “Conformational Stability and Spin States of Cobalt(II) Acetylacetonate: CASPT2 and DFT Study”, J. Chem. Theory Comput 5, 1237 (2009).
  30. Tae-Jin Kim, Sung-Kwan Kim, Beom-Jun Kim, Ho-Jin Son, Jong Sok Hahn, Minserk Cheong, Mariusz Mitoraj, Monika Srebro, Łukasz Piękoś, Artur Michalak, and Sang Ook Kang, “Sterically Less Hindered Half-Titanocene(IV) Phenoxides: Ancillary Ligand Effect on Mono-, Bis-, and Tris-(2-Alkyl/Aryl-Phenoxy) Titanium(IV) Chlorides,Chemistry – A European Journal, 2010,in press.
  31. Mariusz Mitoraj, Rafał Kurczak, Marek Boczar, Artur Michalak , “Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV)”, Journal of Molecular Modeling, 2010, in press.
  32. Mariusz Mitoraj, Rafał Kurczab, Marek Boczar, Artur Michalak , “Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV)”, Journal of Molecular Modeling, 2010, in press.
  33. Rafał Kurczab, Mariusz Mitoraj, Artur Michalak, Tom Ziegler, “Theoretical Analysis of the Resonance Assisted Hydrogen Bond Based on the Combined Extended Transition State Method and Natural Orbitals for Chemical Valence Scheme”, J. Phys. Chem. A ASAP, DOI: 10.1021/jp911405e.

Books:
  1. R.F. Nalewajski, "Information Origins of the Chemical Bond", Nova Sc., Hauppauge, 2010.
  2. R.F. Nalewajski, "Information Theory of Molecular Systems", Elsevier, Amsterdam, 2006.
  3. R.F. Nalewajski, "Foundations and Methods of Quantum Chemistry - Lecture Notes", Jagiellonian University Press, Cracow, 1998 (in Polish).
  4. R.F. Nalewajski, "Foundations and Methods of Quantum Chemistry - Lectures", PWN (Polish Scientific Publishers), Warsaw, 2001 (in Polish).
  5. R. F. Nalewajski and J. Korchowiec, "Charge Sensitivity Approach to Electronic Structure and Chemical Reactivity", World Scientific, Singapore, 1997.
  6. R. F. Nalewajski (Ed.): Density Functional Theory (Springer-Verlag, Berlin, 1996):
    • I - Functionals and Effective Potentials, Top. Curr. Chem. 180 (1996);
    • II - Relativistic and Time Dependent Extensions, Top. Curr. Chem. 181 (1996);
    • III - Interpretation, Atoms, Molecules and Clusters, Top. Curr. Chem. 182 (1996);
    • IV - Theory of Chemical Reactivity, Top. Curr. Chem. 183 (1996);.

 

Modified by: Mariusz Pilch, 2020-01-03 11:44:30
   

home