| Year |
Citation |
Score |
| 2022 |
Jakubowska K, Pecul M, Ruud K. Vibrational Corrections to NMR Spin-Spin Coupling Constants from Relativistic Four-Component DFT Calculations. The Journal of Physical Chemistry. A. PMID 36135807 DOI: 10.1021/acs.jpca.2c05019 |
0.538 |
|
| 2021 |
Jakubowska K, Pecul M, Ruud K. Relativistic Four-Component DFT Calculations of Vibrational Frequencies. The Journal of Physical Chemistry. A. PMID 34843253 DOI: 10.1021/acs.jpca.1c07398 |
0.527 |
|
| 2019 |
Jakubowska K, Pecul M. Nuclear Magnetic Resonance parameters of mercury atom and water molecule complex: Relativistic calculations Chemical Physics Letters. 736: 136775. DOI: 10.1016/J.Cplett.2019.136775 |
0.443 |
|
| 2018 |
Jakubowska K, Pecul M, Jaszuński M. Spin–spin coupling constants in
$$\hbox {HC}{\equiv }\hbox {CXH}_3$$
HC
≡
CXH
3
molecules;
$$\hbox {X}{=}\hbox {C}$$
X
=
C
, Si, Ge, Sn and Pb Theoretical Chemistry Accounts. 137. DOI: 10.1007/S00214-018-2215-2 |
0.472 |
|
| 2016 |
Rybicka A, Longhi G, Castiglioni E, Abbate S, Dzwolak W, Babenko V, Pecul M. Thioflavin T: Electronic Circular Dichroism and Circularly Polarized Luminescence Induced by Amyloid Fibrils. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 17: 2931-7. PMID 27400417 DOI: 10.1002/Cphc.201600235 |
0.365 |
|
| 2016 |
Wodyński A, Malkina OL, Pecul M. The Relativistic Effects on the Carbon-Carbon Coupling Constants Mediated by a Heavy Atom. The Journal of Physical Chemistry. A. PMID 27177252 DOI: 10.1021/Acs.Jpca.5B10258 |
0.417 |
|
| 2015 |
Kamiński M, Cukras J, Pecul M, Rizzo A, Coriani S. A computational protocol for the study of circularly polarized phosphorescence and circular dichroism in spin-forbidden absorption. Physical Chemistry Chemical Physics : Pccp. 17: 19079-86. PMID 26126575 DOI: 10.1039/C5Cp02590G |
0.414 |
|
| 2015 |
Pikulska A, Steindal AH, Beerepoot MT, Pecul M. Electronic circular dichroism of fluorescent proteins: a computational study. The Journal of Physical Chemistry. B. 119: 3377-86. PMID 25646666 DOI: 10.1021/Jp511199G |
0.706 |
|
| 2015 |
Narbutt J, Wodyński A, Pecul M. The selectivity of diglycolamide (TODGA) and bis-triazine-bipyridine (BTBP) ligands in actinide/lanthanide complexation and solvent extraction separation - a theoretical approach. Dalton Transactions (Cambridge, England : 2003). 44: 2657-66. PMID 25470253 DOI: 10.1039/C4Dt02657H |
0.365 |
|
| 2015 |
Rybicka A, Pecul M. Induced circular dichroism of thioflavin T interacting with acetylcholinesterase: A computational study Chemical Physics. 463: 82-87. DOI: 10.1016/J.Chemphys.2015.10.005 |
0.335 |
|
| 2014 |
Kauch M, Pecul M. What factors influence the metal-proton spin-spin coupling constants in mercury- and cadmium-substutited rubredoxin? The Journal of Physical Chemistry. A. 118: 4471-9. PMID 24884758 DOI: 10.1021/Jp501888C |
0.418 |
|
| 2014 |
Wodyński A, Pecul M. The influence of a presence of a heavy atom on the spin-spin coupling constants between two light nuclei in organometallic compounds and halogen derivatives. The Journal of Chemical Physics. 140: 024319. PMID 24437889 DOI: 10.1063/1.4858466 |
0.416 |
|
| 2013 |
Wodyński A, Gryff-Keller A, Pecul M. The Influence of a Presence of a Heavy Atom on (13)C Shielding Constants in Organomercury Compounds and Halogen Derivatives. Journal of Chemical Theory and Computation. 9: 1909-17. PMID 26583542 DOI: 10.1021/Ct300921F |
0.408 |
|
| 2013 |
Pikulska A, Hopmann KH, Bloino J, Pecul M. Circular dichroism and optical rotation of lactamide and 2-aminopropanol in aqueous solution. The Journal of Physical Chemistry. B. 117: 5136-47. PMID 23530529 DOI: 10.1021/Jp400562N |
0.412 |
|
| 2012 |
Wodyński A, Repiský M, Pecul M. A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides. The Journal of Chemical Physics. 137: 014311. PMID 22779652 DOI: 10.1063/1.4730944 |
0.694 |
|
| 2012 |
Kamiński M, Kudelski A, Pecul M. Vibrational optical activity of cysteine in aqueous solution: a comparison of theoretical and experimental spectra. The Journal of Physical Chemistry. B. 116: 4976-90. PMID 22452552 DOI: 10.1021/Jp300699E |
0.428 |
|
| 2012 |
Kauch M, Pecul M. Spin-spin coupling constants in [corrected] artificial DNA intercalated with silver cations: theoretical prediction. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 1332-8. PMID 22389050 DOI: 10.1002/Cphc.201100846 |
0.438 |
|
| 2012 |
Olejniczak M, Bast R, Saue T, Pecul M. A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis. The Journal of Chemical Physics. 136: 014108. PMID 22239770 DOI: 10.1063/1.3671390 |
0.688 |
|
| 2012 |
Olejniczak M, Bast R, Saue T, Pecul M. Erratum: “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)] The Journal of Chemical Physics. 136: 239902. DOI: 10.1063/1.4725184 |
0.661 |
|
| 2011 |
Pikulska A, Kauch M, Pecul M. Theoretical prediction of the spin-spin coupling constants between an axis and macrocycle of a rotaxane. The Journal of Physical Chemistry. A. 115: 10795-800. PMID 21863829 DOI: 10.1021/Jp2054537 |
0.394 |
|
| 2011 |
Pecul M, Urbańczyk M, Wodyński A, Jaszuński M. DFT calculations of 31P spin-spin coupling constants and chemical shift in dioxaphosphorinanes. Magnetic Resonance in Chemistry : Mrc. 49: 399-404. PMID 21452354 DOI: 10.1002/Mrc.2761 |
0.463 |
|
| 2011 |
Hopmann KH, Ruud K, Pecul M, Kudelski A, Dračínský M, Bouř P. Explicit versus implicit solvent modeling of Raman optical activity spectra. The Journal of Physical Chemistry. B. 115: 4128-37. PMID 21417248 DOI: 10.1021/Jp110662W |
0.587 |
|
| 2011 |
Pecul M, Ruud K. The optical activity of β,γ-enones in ground and excited states using circular dichroism and circularly polarized luminescence. Physical Chemistry Chemical Physics : Pccp. 13: 643-50. PMID 21031208 DOI: 10.1039/C0Cp01149E |
0.574 |
|
| 2010 |
Pecul M, Deillon C, Thorvaldsen AJ, Ruud K. The aqueous Raman optical activity spectra of 4(R)-hydroxyproline: theory and experiment Journal of Raman Spectroscopy. 41: 1200-1210. DOI: 10.1002/Jrs.2572 |
0.765 |
|
| 2009 |
Pecul M. New applications and challenges for computational ROA spectroscopy. Chirality. 21: E98-104. PMID 19885819 DOI: 10.1002/Chir.20781 |
0.382 |
|
| 2009 |
Olejniczak M, Pecul M. Spin-spin coupling constants transmitted through Ir-H...H-N dihydrogen bonds. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 1247-59. PMID 19418508 DOI: 10.1002/Cphc.200800817 |
0.482 |
|
| 2008 |
Olejniczak M, Pecul M, Champagne B, Botek E. Theoretical investigation on the linear and nonlinear susceptibilities of urea crystal. The Journal of Chemical Physics. 128: 244713. PMID 18601371 DOI: 10.1063/1.2938376 |
0.397 |
|
| 2008 |
Helgaker T, Jaszuński M, Pecul M. The quantum-chemical calculation of NMR indirect spin–spin coupling constants Progress in Nuclear Magnetic Resonance Spectroscopy. 53: 249-268. DOI: 10.1016/J.Pnmrs.2008.02.002 |
0.564 |
|
| 2008 |
Kuberski B, Pecul M, Szumna A. A Chiral “Frozen” Hydrogen Bonding inC4-Symmetric Inherently Chiral Resorcin[4]arenes: NMR, X-ray, Circular Dichroism, and Theoretical Study (Eur. J. Org. Chem. 18/2008) European Journal of Organic Chemistry. 2008: 3027-3027. DOI: 10.1002/Ejoc.200890045 |
0.32 |
|
| 2008 |
Kuberski B, Pecul M, Szumna A. A Chiral “Frozen” Hydrogen Bonding inC4-Symmetric Inherently Chiral Resorcin[4]arenes: NMR, X-ray, Circular Dichroism, and Theoretical Study European Journal of Organic Chemistry. 2008: 3069-3078. DOI: 10.1002/Ejoc.200800247 |
0.373 |
|
| 2007 |
Skomorowski W, Pecul M, Sałek P, Helgaker T. Electronic circular dichroism of disulphide bridge: ab initio quantum-chemical calculations. The Journal of Chemical Physics. 127: 085102. PMID 17764301 DOI: 10.1063/1.2759203 |
0.611 |
|
| 2007 |
Sadlej J, Pecul M, Barone V, Cimino P, Pavone M, Cappelli C, Stephens PJ, Devlin FJ, Ruud K, Hug W, Cammi R, Mennucci B, Rizzo A, Ferrarini A, Ågren H, et al. Properties and Spectroscopies Continuum Solvation Models in Chemical Physics: From Theory to Applications. 125-312. DOI: 10.1002/9780470515235.ch2 |
0.611 |
|
| 2006 |
Pecul M, Paw?owski F, Jorgensen P, Köhn A, Hättig C. High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: a comparison with density functional results. The Journal of Chemical Physics. 124: 114101. PMID 16555868 DOI: 10.1063/1.2173253 |
0.405 |
|
| 2006 |
Pecul M, Lamparska E, Cappelli C, Frediani L, Ruud K. Solvent effects on Raman optical activity spectra calculated using the polarizable continuum model. The Journal of Physical Chemistry. A. 110: 2807-15. PMID 16494393 DOI: 10.1021/Jp056443C |
0.741 |
|
| 2006 |
Pecul M, Lamparska E, Cappelli C, Frediani L, Ruud K. Solvent effects on Raman optical activity spectra calculated using the polarizable continuum model Journal of Physical Chemistry A. 110: 2807-2815. DOI: 10.1021/jp056443c |
0.655 |
|
| 2006 |
Antušek A, Pecul M, Sadlej J. Relativistic calculation of NMR properties of XeF2, XeF4 and XeF6 Chemical Physics Letters. 427: 281-288. DOI: 10.1016/J.Cplett.2006.06.099 |
0.452 |
|
| 2006 |
Pecul M. Theoretical simulation of the ROA spectra of neutral cysteine and serine Chemical Physics Letters. 427: 166-176. DOI: 10.1016/J.Cplett.2006.06.076 |
0.384 |
|
| 2006 |
Pecul M. Conformational structures and optical rotation of serine and cysteine Chemical Physics Letters. 418: 1-10. DOI: 10.1016/J.Cplett.2005.09.137 |
0.392 |
|
| 2006 |
Cybulski H, Pecul M, Sadlej J. On the calculations of the nuclear spin–spin coupling constants in small water clusters Chemical Physics. 326: 431-444. DOI: 10.1016/J.Chemphys.2006.03.047 |
0.416 |
|
| 2005 |
Cybulski H, Pecul M, Helgaker T, Jaszuński M. Theoretical studies of nuclear magnetic resonance parameters for the proton-exchange pathways in porphyrin and porphycene. The Journal of Physical Chemistry. A. 109: 4162-71. PMID 16833741 DOI: 10.1021/Jp045440H |
0.617 |
|
| 2005 |
Dzwolak W, Pecul M. Chiral bias of amyloid fibrils revealed by the twisted conformation of Thioflavin T: an induced circular dichroism/DFT study. Febs Letters. 579: 6601-3. PMID 16293254 DOI: 10.1016/J.Febslet.2005.10.048 |
0.306 |
|
| 2005 |
Koźmiński W, Zhukov I, Pecul M, Sadlej J. A protein backbone psi and phi angle dependence of 2J(N(i),C alpha(i-1)): the new NMR experiment and quantum chemical calculations. Journal of Biomolecular Nmr. 31: 87-95. PMID 15772749 DOI: 10.1007/S10858-004-7563-7 |
0.348 |
|
| 2005 |
Pecul M, Marchesan D, Ruud K, Coriani S. Polarizable continuum model study of solvent effects on electronic circular dichroism parameters. The Journal of Chemical Physics. 122: 024106. PMID 15638571 DOI: 10.1063/1.1829046 |
0.626 |
|
| 2005 |
Pecul M, Ruud K. The Ab Initio Calculation of Optical Rotation and Electronic Circular Dichroism Advances in Quantum Chemistry. 50: 185-212. DOI: 10.1016/S0065-3276(05)50009-1 |
0.603 |
|
| 2005 |
Pecul M. Density functional and coupled cluster calculations of dynamic hyperpolarizabilities and their geometry derivatives Chemical Physics Letters. 404: 217-226. DOI: 10.1016/J.Cplett.2005.01.057 |
0.422 |
|
| 2005 |
Pecul M, Ruud K. Ab initio calculation of vibrational Raman optical activity International Journal of Quantum Chemistry. 104: 816-829. DOI: 10.1002/Qua.20601 |
0.604 |
|
| 2004 |
Pecul M, Ruud K. Solvent effects on the spin-spin coupling constants of acetylene revisited: supermolecular and polarizable continuum model calculations. Magnetic Resonance in Chemistry : Mrc. 42: S128-37. PMID 15366048 DOI: 10.1002/Mrc.1413 |
0.604 |
|
| 2004 |
Pecul M, Saue T, Ruud K, Rizzo A. Electric field effects on the shielding constants of noble gases: a four-component relativistic Hartree-Fock study. The Journal of Chemical Physics. 121: 3051-7. PMID 15291614 DOI: 10.1063/1.1771635 |
0.597 |
|
| 2004 |
Wójcik J, Kamienska-Trela K, Pecul M, Bartoszak-Adamska E, Vdovienko SI, Gerus II. Improper hydrogen C-H...O bonds cause self-association of alpha, beta-enaminoketones containing fluorosubstituted alkyl groups. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 209-15. PMID 15038281 DOI: 10.1002/Cphc.200300937 |
0.301 |
|
| 2004 |
Pecul M, Ruud K, Rizzo A, Helgaker T. Conformational Effects on the Optical Rotation of Alanine and Proline The Journal of Physical Chemistry A. 108: 4269-4276. DOI: 10.1021/Jp037663Y |
0.663 |
|
| 2004 |
Ratajczyk T, Pecul M, Sadlej J, Helgaker T. Potential Energy and Spin−Spin Coupling Constants Surface of Glycolaldehyde The Journal of Physical Chemistry A. 108: 2758-2769. DOI: 10.1021/Jp0375315 |
0.616 |
|
| 2004 |
Ratajczyk T, Pecul M, Sadlej J. The nature of the rotational barriers in simple carbonyl compounds Tetrahedron. 60: 179-185. DOI: 10.1016/J.Tet.2003.10.076 |
0.354 |
|
| 2004 |
Pecul M, Ruud K, Helgaker T. Density functional theory calculation of electronic circular dichroism using London orbitals Chemical Physics Letters. 388: 110-119. DOI: 10.1016/J.Cplett.2004.03.008 |
0.679 |
|
| 2003 |
Pecul M, Helgaker T. The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results International Journal of Molecular Sciences. 4: 143-157. DOI: 10.3390/I4030143 |
0.605 |
|
| 2003 |
Pecul M, Rizzo A. Raman optical activity spectra: basis set and electron correlation effects Molecular Physics. 101: 2073-2081. DOI: 10.1080/0026897031000109365 |
0.443 |
|
| 2003 |
Cybulski H, Pecul M, Sadlej J, Helgaker T. Characterization of dihydrogen-bonded D–H⋯H–A complexes on the basis of infrared and magnetic resonance spectroscopic parameters The Journal of Chemical Physics. 119: 5094-5104. DOI: 10.1063/1.1597633 |
0.566 |
|
| 2003 |
Pecul M, Sadlej J, Helgaker T. Calculations of hydrogen-bond-transmitted indirect nuclear spin–spin couplings: a comparison of density-functional and ab initio methods Chemical Physics Letters. 372: 476-484. DOI: 10.1016/S0009-2614(03)00475-5 |
0.588 |
|
| 2003 |
Pecul M, Rizzo A. Relativistic effects on the electric polarizabilities and their geometric derivatives for hydrogen halides and dihalogens – a Dirac–Hartree–Fock study Chemical Physics Letters. 370: 578-588. DOI: 10.1016/S0009-2614(03)00153-2 |
0.401 |
|
| 2003 |
Auer AA, Gauss J, Pecul M. Full configuration-interaction and coupled-cluster calculations of the indirect spin-spin coupling constant of BH Chemical Physics Letters. 368: 172-176. DOI: 10.1016/S0009-2614(02)01825-0 |
0.451 |
|
| 2002 |
PECUL M, RIZZO A. A full configuration interaction calculation of the density dependence of the3He shielding constant Molecular Physics. 100: 447-451. DOI: 10.1080/00268970110082006 |
0.392 |
|
| 2002 |
Coriani S, Pecul M, Rizzo A, Jørgensen P, Jaszuński M. Ab initiostudy of magnetochiral birefringence The Journal of Chemical Physics. 117: 6417-6428. DOI: 10.1063/1.1504706 |
0.38 |
|
| 2002 |
Pecul M, Sadlej J, Leszczynski J. Erratum: “The 19F–1H coupling constants transmitted through covalent, hydrogen bond, and van der Waals interactions” [J. Chem. Phys. 115, 5498 (2001)] The Journal of Chemical Physics. 116: 1748-1748. DOI: 10.1063/1.1429246 |
0.338 |
|
| 2002 |
Pecul M, Rizzo A. Linear response coupled cluster calculation of Raman scattering cross sections The Journal of Chemical Physics. 116: 1259-1268. DOI: 10.1063/1.1427717 |
0.377 |
|
| 2002 |
Pecul M, Rizzo A, Leszczynski J. Vibrational Raman and Raman Optical Activity Spectra ofd-Lactic Acid,d-Lactate, andd-Glyceraldehyde: Ab Initio Calculations The Journal of Physical Chemistry A. 106: 11008-11016. DOI: 10.1021/Jp021030M |
0.402 |
|
| 2002 |
Pecul M, Sadlej J. The spin–spin coupling constants in the ammonia dimer Chemical Physics Letters. 360: 272-282. DOI: 10.1016/S0009-2614(02)00842-4 |
0.389 |
|
| 2002 |
Pecul M, Coriani S. The effect of triple excitations in coupled cluster calculations of Raman scattering cross-sections Chemical Physics Letters. 355: 327-338. DOI: 10.1016/S0009-2614(02)00270-1 |
0.349 |
|
| 2001 |
Pecul M, Sadlej J, Leszczynski J. The 19F–1H coupling constants transmitted through covalent, hydrogen bond, and van der Waals interactions The Journal of Chemical Physics. 115: 5498-5506. DOI: 10.1063/1.1398099 |
0.402 |
|
| 2001 |
Pecul M, Dodziuk H, Jaszuński M, Lukin O, Leszczyński J. Ab initio calculations of the NMR spectra of [1.1.1]propellane and bicyclo[1.1.1]pentane Physical Chemistry Chemical Physics. 3: 1986-1991. DOI: 10.1039/B100441G |
0.452 |
|
| 2001 |
Pecul M, Lewandowski J, Sadlej J. Benchmark calculations of the shielding constants in the water dimer Chemical Physics Letters. 333: 139-145. DOI: 10.1016/S0009-2614(00)01355-5 |
0.393 |
|
| 2000 |
Pecul M, Jaszunski M, Jorgensen P. Singlet excitations and dipole polarizabilities of Li2, Li4 and Li8 clusters Molecular Physics. 98: 1455-1465. DOI: 10.1080/002689700417565 |
0.372 |
|
| 2000 |
Pecul M, Leszczynski J, Sadlej J. Comprehensive ab initio studies of nuclear magnetic resonance shielding and coupling constants in XH⋯O hydrogen-bonded complexes of simple organic molecules The Journal of Chemical Physics. 112: 7930-7938. DOI: 10.1063/1.481394 |
0.379 |
|
| 2000 |
Pecul M, Jaszuński M, Larsen H, Jørgensen P. Singlet excited states of Be2 The Journal of Chemical Physics. 112: 3671-3679. DOI: 10.1063/1.480519 |
0.316 |
|
| 2000 |
Pecul M. The nuclear spin–spin coupling constant in He2 The Journal of Chemical Physics. 113: 10835-10836. DOI: 10.1063/1.1332994 |
0.392 |
|
| 2000 |
Pecul M, Leszczynski J, Sadlej J. The Shielding Constants and Scalar Couplings in N−H···OC and N−H···NC Hydrogen Bonded Systems: An ab Initio MO Study The Journal of Physical Chemistry A. 104: 8105-8113. DOI: 10.1021/Jp001251X |
0.366 |
|
| 2000 |
Jackowski K, Wilczek M, Pecul M, Sadlej J. Nuclear Magnetic Shielding and Spin−Spin Coupling of 1,2-13C-Enriched Acetylene in Gaseous Mixtures with Xenon and Carbon Dioxide Journal of Physical Chemistry A. 104: 5955-5958. DOI: 10.1021/Jp0006072 |
0.349 |
|
| 1999 |
Pecul M, Sadlej J. The nuclear spin–spin coupling constants in the water dimer Chemical Physics Letters. 308: 486-494. DOI: 10.1016/S0009-2614(99)00633-8 |
0.406 |
|
| 1999 |
Pecul M, Jaszuński M, Sadlej J. The geometry dependence of the spin–spin coupling constants in ethane: a theoretical study Chemical Physics Letters. 305: 139-146. DOI: 10.1016/S0009-2614(99)00363-2 |
0.389 |
|
| 1998 |
Pecul M, Sadlej J. Solvent effects on NMR spectrum of acetylene calculated by ab initio methods Chemical Physics. 234: 111-119. DOI: 10.1016/S0301-0104(98)00168-2 |
0.469 |
|
| 1997 |
Pecul M, Jackowski K, Wozniak K, Sadlej J. Ab initio calculation of 1H and 13C NMR shielding constants in solid acetylene. Solid State Nuclear Magnetic Resonance. 8: 139-45. PMID 9211617 DOI: 10.1016/S0926-2040(97)00001-5 |
0.396 |
|
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