| The quantum-chemical calculation of NMR indirect spin–spin coupling constants T Helgaker, M Jaszuński, M Pecul Progress in Nuclear Magnetic Resonance Spectroscopy 53 (4), 249-268, 2008 | 304 | 2008 |
| The ab initio calculation of optical rotation and electronic circular dichroism M Pecul, K Ruud Advances in quantum chemistry 50, 185-212, 2005 | 146 | 2005 |
| Density functional theory calculation of electronic circular dichroism using London orbitals M Pecul, K Ruud, T Helgaker Chemical physics letters 388 (1-3), 110-119, 2004 | 146 | 2004 |
| Conformational effects on the optical rotation of alanine and proline M Pecul, K Ruud, A Rizzo, T Helgaker The Journal of Physical Chemistry A 108 (19), 4269-4276, 2004 | 115 | 2004 |
| Chiral bias of amyloid fibrils revealed by the twisted conformation of Thioflavin T: an induced circular dichroism/DFT study W Dzwolak, M Pecul FEBS letters 579 (29), 6601-6603, 2005 | 113 | 2005 |
| Explicit versus implicit solvent modeling of Raman optical activity spectra KH Hopmann, K Ruud, M Pecul, A Kudelski, M Dracinsky, P Bour The Journal of Physical Chemistry B 115 (14), 4128-4137, 2011 | 112 | 2011 |
| Vibrational Raman and Raman Optical Activity Spectra of d-Lactic Acid, d-Lactate, and d-Glyceraldehyde: Ab Initio Calculations M Pecul, A Rizzo, J Leszczynski The Journal of Physical Chemistry A 106 (46), 11008-11016, 2002 | 109 | 2002 |
| The selectivity of diglycolamide (TODGA) and bis-triazine-bipyridine (BTBP) ligands in actinide/lanthanide complexation and solvent extraction separation–a theoretical approach J Narbutt, A Wodyński, M Pecul Dalton Transactions 44 (6), 2657-2666, 2015 | 104 | 2015 |
| A simple scheme for magnetic balance in four-component relativistic Kohn–Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis M Olejniczak, R Bast, T Saue, M Pecul The Journal of chemical physics 136 (1), 2012 | 103 | 2012 |
| Nuclear Magnetic Shielding and Spin−Spin Coupling of 1,2-13C-Enriched Acetylene in Gaseous Mixtures with Xenon and Carbon Dioxide K Jackowski, M Wilczek, M Pecul, J Sadlej The Journal of Physical Chemistry A 104 (25), 5955-5958, 2000 | 92 | 2000 |
| Conformational structures and optical rotation of serine and cysteine M Pecul Chemical physics letters 418 (1-3), 1-10, 2006 | 75 | 2006 |
| Polarizable continuum model study of solvent effects on electronic circular dichroism parameters M Pecul, D Marchesan, K Ruud, S Coriani The Journal of chemical physics 122 (2), 2005 | 74 | 2005 |
| Ab initio calculation of vibrational Raman optical activity M Pecul, K Ruud International journal of quantum chemistry 104 (5), 816-829, 2005 | 73 | 2005 |
| Comprehensive ab initio studies of nuclear magnetic resonance shielding and coupling constants in XH⋯O hydrogen-bonded complexes of simple organic … M Pecul, J Leszczynski, J Sadlej The Journal of Chemical Physics 112 (18), 7930-7938, 2000 | 73 | 2000 |
| Characterization of dihydrogen-bonded complexes on the basis of infrared and magnetic resonance spectroscopic parameters H Cybulski, M Pecul, J Sadlej, T Helgaker The Journal of chemical physics 119 (10), 5094-5104, 2003 | 72 | 2003 |
| The Shielding Constants and Scalar Couplings in N− H⊙⊙⊙ OC and N− H⊙⊙⊙ NC Hydrogen Bonded Systems: An ab Initio MO Study M Pecul, J Leszczynski, J Sadlej The Journal of Physical Chemistry A 104 (34), 8105-8113, 2000 | 72 | 2000 |
| Solvent effects on Raman optical activity spectra calculated using the polarizable continuum model M Pecul, E Lamparska, C Cappelli, L Frediani, K Ruud The Journal of Physical Chemistry A 110 (8), 2807-2815, 2006 | 67 | 2006 |
| Solvent effects on NMR spectrum of acetylene calculated by ab initio methods M Pecul, J Sadlej Chemical physics 234 (1-3), 111-119, 1998 | 64 | 1998 |
| The nuclear spin–spin coupling constants in the water dimer M Pecul, J Sadlej Chemical physics letters 308 (5-6), 486-494, 1999 | 57 | 1999 |
| Electric field effects on the shielding constants of noble gases: A four-component relativistic hartree-fock study M Pecul, T Saue, K Ruud, A Rizzo The Journal of chemical physics 121 (7), 3051-3057, 2004 | 56 | 2004 |
