Publications

Selected recent publications:
2015

  • M. Kamiński, J. Cukras, M. Pecul, A. Rizzo and S.Coriani
    A computational protocol for the study of circularly polarized phosphorescence and circular dichroism in spin-forbidden absorption
    Phys. Chem. Chem. Phys., 17, pp 19079-19086 (2015)
  • A. Pikulska, A.H. Steindal, M.T.P Beerepoot, and M. Pecul, Electronic Circular Dichroism of Fluorescent Proteins: A Computational Study J. Phys. Chem. B 119 (8), pp 3377–3386 (2015)
  • J. Narbutt, A. Wodyński, and M. Pecul,
    The selectivity of diglycolamide (TODGA) and bis-triazine-bipyridine (BTBP) ligands in actinide/lanthanide complexation and solvent extraction separation – a theoretical approach
    Dalton Trans. 44, pp 2657-2666 (2015)

2014

2013

2012

  • A. Wodyński, M. Repisky and M. Pecul,
    A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides
    J. Chem. Phys. 137 (1), 014311 (2012)
  • M. Kamiński, A. Kudelski and M. Pecul Vibrational Optical Activity of Cysteine in Aqueous Solution: A Comparison of Theoretical and Experimental Spectra
    J. Phys. Chem. B 116 (16), pp 4976–4990 (2012)
  • M. Kauch and M. Pecul Spin-Spin Coupling Constants in Artificial DNA Intercalated with Silver Cations: Theoretical Prediction
    ChemPhysChem 13 (5), pp 1332-1338 (2012)
  • M. Olejniczak, R. Bast, T. Saue, and M. Pecul, A simple scheme for magnetic balance in four-component relativistic Kohn–Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis J. Chem. Phys. 136, 014108 (2012)

2011

2010

2009

2008

2007

  • W. Skomorowski, M. Pecul, P. Sał‚ek, T. Helgaker
    Electronic circular dichroism of disulphide bridge: Ab initio quantum-chemical calculations
    J. Chem. Phys. 127, 085102 (2007)

2006

  • M. Pecul, C. Cappelli, and K. Ruud, Solvent effects on Raman Optical Activity spectra calculated using the Polarizable Continuum Model, J. Phys. Chem. A, 110, 2807, (2006)
  • M. Pecul, F. Pawłowski, P. Jorgensen, C. Hattig, and A. Köhn, High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: A comparison with density functional results, J. Chem. Phys., 124, 114101, (2006)
  • M. Pecul, Conformational structures and optical rotation of serine and cysteine,
    Chem. Phys. Lett., 418, 1, (2006)

2005

  • M. Pecul, D. Marchesan, K. Ruud, S. Coriani, Polarizable continuum model study of solvent effects on electronic circular dichroism parameters, J. Chem. Phys., 122(2): art. no. 024106 (2005)
  • M. Pecul, K. Ruud, The Ab Initio Calculation of Optical Rotation and Electronic Circular Dichroism, Adv. Quantum. Chem., 50, 185-212 (2005)
  • W. Koźmiński, I. Zhukov, M. Pecul, J. Sadlej, A protein backbone f and y angle dependence of 2JN(i);Ca (i!1) : the new NMR experiment and quantum chemical calculations, J. Biol. NMR 31 (2): 87-95 (2005)

2004

  • M. Pecul, K. Ruud, A. Rizzo, T. Helgaker, Conformational effects on the optical rotation of alanine and proline, J. Phys. Chem. A, 108, 4269-4276, (2004)
  • M. Pecul, K. Ruud, T. Helgaker, Density functional theory calculation of electronic circular dichroism using London orbitals, Chem. Phys. Lett., 388, 110-119, (2004)
  • T. Helgaker, M. Pecul, Spin-spin coupling constants with HF and DFT methods
    in: Quantum Chemical Calculation of Magnetic Resonance Properties. Theory and Applications
    , ed by: M. Kaupp and M. Buhl and V. G. Malkin, Wiley-VCH (2004), pages 101-121