Grzegorz Chałasiński


E-mail Phone+48 22 5526377 Room501 AddressL. Pasteura 1 St.
02-093 Warsaw

Table of contents

Beneficiary of the MISTRZ Academic Grant for Professors

Chałasiński's research group

Publications: Google Scholar

Curriculum Vitae (pdf)


  • M.Sc. degree (1972)
  • Ph.D. (1977)
  • D.Sc. (1986)
  • Full Professor of Chemistry at University of Warsaw, Faculty of Chemistry, Warsaw, Poland. Head of the Board of Interdisciplinary Center for Mathematical and Computational Modeling. Dean of Faculty of Chemistry 2001-2008. Adjunct Professor at Oakland University, Rochester, Michigan, USA.

Membership in Professional Societies:

  • Member of Polish Chemical Society
  • National Representative for Poland in International Society for Theoretical Chemical Physics.
  • Member of American Chemical Society

Scientific interests:

  • His primary interests include the theory of intermolecular interactions and ab initio calculations of the electronic structure of van der Waals clusters.
  • Perturbation analysis of the supermolecular method in calculations of the interaction energies and elucidating of the origin of the basis- set superposition error are among his most important acheivements.
  • Van der Waals complexes in the entrance channel of chemical reactions.
  • Atom-molecule interaction, radical-molecule interaction, open-shell and molecule-molecule interaction.
  • Application of DFT to intermolecultra interactions.
  • He has published over one hundred forty papers.


  • G. Chalasinski, M. Gutowski, "Weak Interactions between Small Systems. Models for Studying the Nature of Intermolecular Forces and Challenging Problems for Ab Initio Calculations", Chem. Rev., 88, 943-962 (1988).
  • G. Chalasinski, M.M. Szczesniak "Origins of Structure and Energetics of van der Waals Clusters from Ab Initio Calculations." Chem. Rev. 94, 1723-1765 (1994).
  • G. Chalasinski and M.M. Szczesniak, "State of the Art and Challenges of the Ab Initio Theory of Intermolecular Interactions" Chem. Rev. 100, 4227-4252(2000).

Selection of best original papers:

  • M. Gutowski, F. B. van Duijneveldt, G. Chalasinski, L. Piela, "Proper Correction for Basis Set Superposition Error in SCF Calculations of Intermolecular Interactions", Mol. Phys., 61, 233-248 (1987).
  • M. Gutowski, J. van Lenthe, J. Verbeek, F. B. van Duijneveldt, G. Chalasinski, "The Basis Set Superposition Error in Correlated Electronic Structure Calculations", Chem. Phys. Lett., 124, 370-375 (1986).
  • G. Chalasinski, M. M. Szczesniak, "On the Connection between Supermolecular Moller-Plesset Treatment of the Interaction Energy and the Perturbation Theory of Intermolecular Forces", Mol. Phys., 63, 205-224 (1988).
  • G. Chalasinski, M.M. Szczesniak, P. Cieplak, S. Scheiner, "Ab initio Study of Intermolecular Potential of H2O Trimer", J. Chem. Phys. 94 2873 (1991).

Selection of the most recent papers:

  • L. Rajchel, P. S. Żuchowski, G. Chałasiński, M. M. Szczęśniak „Derivation of the Supermolecular Interaction Energy from the Monomer Densities in the Density Functional Theory“ Chem. Phys. Lett. 486, 160-165 (2010)
  • L. Rajchel, P. S. Żuchowski G. Chałasiński, M. M. Szczęśniak „Density Functional Theory Approach to Noncovalent Interactions via Monomer Polarization and Pauli Blockade “ Phys. Rev. Lett. 104, 163001 (2010)
  • L. Rajchel, P. S. Żuchowski, M. Hapka, M. Modrzejewski, G. Chałasiński, M. M. Szczęśniak „ A density functional theory approach to noncovalent interactions via interacting monomer densities“ Physical Chemistry Chemical Physics 12, 14686-14692 (2010).
  • E. R. Sayfutyarova, A. A. Buchachenko, M. Hapka, M. M. Szczesniak,G. Chałasinski „Interactions of ThO(X) with He, Ne and Ar from the ab initio coupled cluster and symmetry adapted perturbation theory calculations“ Chemical Physics, Available online 14 May 2011 (2011).
  • Ru-Fen Liu, C. Franzese, R. Malek, P. S. Żuchowski, J. G. Ángyán, M. M. Szczęśniak, G. Chałasiński „Aurophilic Interactions from Wave Function, Symmetry-Adapted Perturbation Theory and Rangehybrid Approaches“ Journal of Chemical Theory and Computation 7, 2399-2407 (2011)