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
314 2008 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
149 2004 The ab initio calculation of optical rotation and electronic circular dichroism M Pecul, K Ruud
Advances in quantum chemistry 50, 185-212, 2005
148 2005 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
118 2005 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
118 2004 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
116 2011 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
110 2015 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 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 1,2-13 C-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
94 2000 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
75 2005 Characterization of dihydrogen-bonded H Cybulski, M Pecul, J Sadlej, T Helgaker
The Journal of chemical physics 119 (10), 5094-5104, 2003
75 2003 Comprehensive ab initio studies of nuclear magnetic resonance shielding and coupling constants in XH⋯ O hydrogen-bonded complexes of simple organic molecules M Pecul, J Leszczynski, J Sadlej
The Journal of Chemical Physics 112 (18), 7930-7938, 2000
75 2000 Conformational structures and optical rotation of serine and cysteine M Pecul
Chemical physics letters 418 (1-3), 1-10, 2006
74 2006 Ab initio calculation of vibrational Raman optical activity M Pecul, K Ruud
International journal of quantum chemistry 104 (5), 816-829, 2005
73 2005 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
73 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
70 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
58 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
57 2004 