RESEARCH PROFILE

High-accuracy quantum-chemical calculations on small atoms and molecules using exponentially correlated Gaussian (ECG) wave functions
Accurate relativistic and QED calculations for few-electron systems
Algorithms for nonlinear optimization

SELECTED PUBLICATIONS

1. A. Campargue, S. Kassi, K. Pachucki, and J. Komasa
   The absorption spectrum of H₂: CRDS measurements of the (2-0) band, review of the literature data and acurate ab initio line list up to 35000 cm^-1.
   Phys. Chem. Chem. Phys. 2012 14, 802 [Abstract] [Supplementary information PDF (47K)]
2. J. Komasa, K. Piszczatowski, G. Łach, M. Przybytek, B. Jeziorski, and K. Pachucki
   Quantum electrodynamics effects in rovibrational spectra of molecular hydrogen.
   J. Chem. Theory Comput. 2011 7, 3105 [Abstract] [Supporting information PDF (126K)]
3. W. Cencek, J. Komasa, and K. Szalewicz
   Collision-induced dipole polarizability of helium dimer from explicitly correlated calculations
   J. Chem. Phys. 2011 135, 014301 [Abstract]
4. K. Pachucki and J. Komasa
   Gerade-ungerade mixing in the hydrogen molecule.
   Phys. Rev. A 2011 83, 042510 [Abstract]
5. K. Pachucki and J. Komasa
   Magnetic dipole transitions in the hydrogen molecule.
   Phys. Rev. A 2011 83, 032501 [Abstract]
6. K. Pachucki and J. Komasa
   Rovibrational levels of HD.
   Phys. Chem. Chem. Phys. 2010 12, 9188 [Abstract] [Supplementary information PDF (553K)]
7. M. Stanke, W. J.Komasa, S. Bubin, L. Adamowicz
   Five lowest ¹S stetes of the Be atom calculated with a finite-nuclear-mass approach and with relativistic and QED corrections.
   Phys. Rev. A 2009 80, 022514 [Abstract]
8. M. Przybytek, W. Cencek, J. Komasa, G. Łach, B. Jeziorski, and K. Szalewicz
   Relativistic and Quantum Electrodynamics Effects in the Helium Pair Potential.
   Phys. Rev. Lett. 2010 104, 183003 [Abstract] [Supplemental material]
9. K. Piszczatowski, G. Łach, M. Przybytek, J. Komasa, K. Pachucki and B. Jeziorski
   Theoretical Determination of the Dissociation Energy of Molecular Hydrogen.
   J. Chem. Theory Comput. 2009 5, 3039 [Abstract]
10. R. A. Bachorz, W. Cencek, R. Jaquet, and J. Komasa
    Rovibrational energy levels of H₃⁺ with energies above the barrier to linearity.
    J. Chem. Phys. 2009 131, 024105 [Abstract]
11. K. Pachucki and J. Komasa
    Nonadiabatic corrections to rovibrational levels of H₂.
    J. Chem. Phys. 2009 130, 164113 [Abstract]
12. K. Pachucki and J. Komasa
    Electric dipole rovibrational transition in HD molecule.
    Phys. Rev. A 2008 78, 052503 [Abstract]
13. K. Pachucki and J. Komasa
    Nonadiabatic corrections to the wave function and energy.
    J. Chem. Phys. 2008 129, 034102 [Abstract]
14. J. Komasa
    The Σ^- states of the molecular hydrogen.
    Phys. Chem. Chem. Phys. 2008 10, 3383 [Abstract]
15. K. Pachucki and J. Komasa
    Ortho-para transition in molecular hydrogen.
    Phys. Rev. A 2008 77, 030501(R) [Abstract]
16. K. Pachucki and J. Komasa
    Electron affinity of ⁷Li.
    J. Chem. Phys. 2006 125, 204304 [Abstract]
17. J. Komasa
    Theoretical study of the A ¹Σ⁺_g state of helium dimer.
    Mol. Phys. 2006 104, 2193-2202 [Abstract]
18. K. Pachucki and J. Komasa
    Excitation energy of ⁹Be.
    Phys. Rev. A 2006 73, 052502 [Abstract]
19. K. Pachucki and J. Komasa
    Radiative correction to the helium dimer interaction energy.
    J. Chem. Phys. 2006 124, 064308 [Abstract]
20. W. Cencek, J. Komasa, K. Pachucki and K. Szalewicz
    Relativistic correction to the helium dimer interaction energy.
    Phys. Rev. Lett. 2005 95, 233004 [Abstract]
21. K. Pachucki, W. Cencek and J. Komasa
    On the acceleration of the convergence of singular operators in Gaussian basis sets.
    J. Chem. Phys. 2005 122, 184101 [Abstract]
22. T. Kubacki and J. Komasa
    A new approach to Kolos-Wolniewicz wave functions.
    Ann. Polish Chem. Soc 2004 3, 457 [Full Text]
23. K. Pachucki and J. Komasa
    Relativistic and QED corrections for the Beryllium atom.
    Phys. Rev. Lett. 2004 92, 213001 [Abstract]
24. K. Pachucki and J. Komasa
    Gaussian basis sets with the cusp condition.
    Chem. Phys. Lett. 2004 389, 209 [Abstract]
25. J. Rychlewski and J. Komasa
    Explicitly correlated functions in variational calculations.
    In: Explicitly Correlated Wave Functions in Chemistry and Physics (edited by J.Rychlewski) Kluwer Academic Publishers, Dordrecht 2003, 91
26. J. Komasa
    Lower bounds to the dynamic dipole polarizability of beryllium.
    Chem. Phys. Lett. 2002 363, 307 [Abstract]
27. J.Komasa
    Dipole and quadrupole polarizabilities and shielding factors of beryllium from exponentially correlated Gaussian functions.
    Phys. Rev. A 2002 65, 012506 [Abstract]
28. J. Komasa
    Exponentially correlated Gaussian functions in variational calculations. Momentum space properties of the ground state of helium dimer.
    J. Chem. Phys. 2001 115, 158 [Abstract]
29. J. Komasa, W. Cencek and J. Rychlewski
    Explicitly correlated Gaussian functions in variational calculations: The ground state of the beryllium atom.
    Phys. Rev. A 1995 52, 4500 [Abstract]