Publications by authors named "Magdalena Pecul"

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Vibrational Corrections to NMR Spin-Spin Coupling Constants from Relativistic Four-Component DFT Calculations.
Katarzyna Jakubowska, Magdalena Pecul, Kenneth Ruud

J Phys Chem A· October 2022

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Relativistic Four-Component DFT Calculations of Vibrational Frequencies.
Katarzyna Jakubowska, Magdalena Pecul, Kenneth Ruud

J Phys Chem A· December 2021

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Thioflavin T: Electronic Circular Dichroism and Circularly Polarized Luminescence Induced by Amyloid Fibrils.
Anna Rybicka, Giovanna Longhi, Ettore Castiglioni, Sergio Abbate, Wojciech Dzwolak, Magdalena Pecul

Chemphyschem· September 2016

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The Relativistic Effects on the Carbon-Carbon Coupling Constants Mediated by a Heavy Atom.
Artur Wodyński, Olga L Malkina, Magdalena Pecul

J Phys Chem A· July 2016

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A computational protocol for the study of circularly polarized phosphorescence and circular dichroism in spin-forbidden absorption.
Maciej Kamiński, Janusz Cukras, Magdalena Pecul, Antonio Rizzo, Sonia Coriani

Phys Chem Chem Phys· July 2015

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The selectivity of diglycolamide (TODGA) and bis-triazine-bipyridine (BTBP) ligands in actinide/lanthanide complexation and solvent extraction separation - a theoretical approach.
Jerzy Narbutt, Artur Wodyński, Magdalena Pecul

Dalton Trans· February 2015

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Electronic circular dichroism of fluorescent proteins: a computational study.
Anna Pikulska, Arnfinn Hykkerud Steindal, Maarten T P Beerepoot, Magdalena Pecul

J Phys Chem B· February 2015

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What factors influence the metal-proton spin-spin coupling constants in mercury- and cadmium-substutited rubredoxin?
Małgorzata Kauch, Magdalena Pecul

J Phys Chem A· June 2014

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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.
Artur Wodyński, Magdalena Pecul

J Chem Phys· January 2014

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Circular dichroism and optical rotation of lactamide and 2-aminopropanol in aqueous solution.
Anna Pikulska, Kathrin H Hopmann, Julien Bloino, Magdalena Pecul

J Phys Chem B· May 2013

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The Influence of a Presence of a Heavy Atom on (13)C Shielding Constants in Organomercury Compounds and Halogen Derivatives.
Artur Wodyński, Adam Gryff-Keller, Magdalena Pecul

J Chem Theory Comput· April 2013

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A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides.
Artur Wodyński, Michal Repiský, Magdalena Pecul

J Chem Phys· July 2012

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Spin-spin coupling constants in [corrected] artificial DNA intercalated with silver cations: theoretical prediction.
Małgorzata Kauch, Magdalena Pecul

Chemphyschem· April 2012

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Vibrational optical activity of cysteine in aqueous solution: a comparison of theoretical and experimental spectra.
Maciej Kamiński, Andrzej Kudelski, Magdalena Pecul

J Phys Chem B· April 2012

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A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.
Małgorzata Olejniczak, Radovan Bast, Trond Saue, Magdalena Pecul

J Chem Phys· January 2012

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Theoretical prediction of the spin-spin coupling constants between an axis and macrocycle of a rotaxane.
Anna Pikulska, Małgorzata Kauch, Magdalena Pecul

J Phys Chem A· October 2011

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DFT calculations of 31P spin-spin coupling constants and chemical shift in dioxaphosphorinanes.
Magdalena Pecul, Mateusz Urbańczyk, Artur Wodyński, Michał Jaszuński

Magn Reson Chem· July 2011

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Explicit versus implicit solvent modeling of Raman optical activity spectra.
Kathrin H Hopmann, Kenneth Ruud, Magdalena Pecul, Andrzej Kudelski, Martin Dračínský

J Phys Chem B· April 2011

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The optical activity of β,γ-enones in ground and excited states using circular dichroism and circularly polarized luminescence.
Magdalena Pecul, Kenneth Ruud

Phys Chem Chem Phys· January 2011

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New applications and challenges for computational ROA spectroscopy.
Magdalena Pecul

Chirality· May 2010

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Spin-spin coupling constants transmitted through Ir-H...H-N dihydrogen bonds.
Malgorzata Olejniczak, Magdalena Pecul

Chemphyschem· June 2009

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Theoretical investigation on the linear and nonlinear susceptibilities of urea crystal.
Małgorzata Olejniczak, Magdalena Pecul, Benoît Champagne, Edith Botek

J Chem Phys· June 2008

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Electronic circular dichroism of disulphide bridge: ab initio quantum-chemical calculations.
Wojciech Skomorowski, Magdalena Pecul, Paweł Sałek, Trygve Helgaker

J Chem Phys· August 2007

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High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: a comparison with density functional results.
Magdalena Pecul, Filip Pawłowski, Poul Jorgensen, Andreas Köhn, Christof Hättig

J Chem Phys· March 2006

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Theoretical studies of nuclear magnetic resonance parameters for the proton-exchange pathways in porphyrin and porphycene.
Hubert Cybulski, Magdalena Pecul, Trygve Helgaker, Michał Jaszuński

J Phys Chem A· May 2005

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