M. Pecul

发表

Density functional theory calculation of electronic circular dichroism using London orbitals

M. Pecul, K. Ruud, T. Helgaker, 2004 .

On the calculations of the nuclear spin–spin coupling constants in small water clusters

M. Pecul, J. Sadlej, H. Cybulski, 2006 .

H. Ågren, K. Mikkelsen, V. Barone, 2007 .

Theoretical studies of nuclear magnetic resonance parameters for the proton-exchange pathways in porphyrin and porphycene.

M. Pecul, T. Helgaker, H. Cybulski, 2005, The journal of physical chemistry. A.

Ab initio calculations of the NMR spectra of [1.1.1]propellane and bicyclo[1.1.1]pentane

M. Pecul, J. Leszczynski, H. Dodziuk, 2001 .

Conformational structures and optical rotation of serine and cysteine

M. Pecul, 2006 .

Ab initio calculation of vibrational Raman optical activity

M. Pecul, K. Ruud, 2005 .

Relativistic effects on the electric polarizabilities and their geometric derivatives for hydrogen halides and dihalogens – a Dirac–Hartree–Fock study

Antonio Rizzo, M. Pecul, A. Rizzo, 2003 .

Electric field effects on the shielding constants of noble gases: a four-component relativistic Hartree-Fock study.

M. Pecul, K. Ruud, A. Rizzo, 2004, The Journal of chemical physics.

A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.

M. Pecul, Radovan Bast, T. Saue, 2012, The Journal of chemical physics.

The aqueous Raman optical activity spectra of 4(R)-hydroxyproline: theory and experiment

M. Pecul, K. Ruud, A. Thorvaldsen, 2010 .

The nuclear spin–spin coupling constant in He2

M. Pecul, 2000 .

DFT calculations of 31P spin–spin coupling constants and chemical shift in dioxaphosphorinanes

M. Pecul, M. Urbańczyk, M. Jaszuński, 2011, Magnetic resonance in chemistry : MRC.

Circularly polarized component in surface-enhanced Raman spectra

M. Pecul, A. Kudelski, K. Osińska, 2010 .

High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: a comparison with density functional results.

P. Jørgensen, M. Pecul, A. Köhn, 2006, The Journal of chemical physics.

The new NMR experiment and quantum chemical calculations

M. Pecul, W. Koźmiński, I. Zhukov, 2005 .

Theoretical prediction of the spin-spin coupling constants between an axis and macrocycle of a rotaxane.

M. Pecul, Anna Pikulska, Małgorzata Kauch, 2011, The journal of physical chemistry. A.

Characterization of dihydrogen-bonded D–H⋯H–A complexes on the basis of infrared and magnetic resonance spectroscopic parameters

M. Pecul, T. Helgaker, J. Sadlej, 2003 .

A full configuration interaction calculation of the density dependence of the 3He shielding constant

M. Pecul, A. Rizzo, 2002 .

SOLVENT EFFECTS ON NMR SPECTRUM OF ACETYLENE CALCULATED BY AB INITIO METHODS

M. Pecul, J. Sadlej, 1998 .

Ab initio calculation of 1H and 13C NMR shielding constants in solid acetylene.

M. Pecul, J. Sadlej, K. Jackowski, 1997, Solid state nuclear magnetic resonance.

Theoretical simulation of the ROA spectra of neutral cysteine and serine

M. Pecul, 2006 .

The nature of the rotational barriers in simple carbonyl compounds

M. Pecul, J. Sadlej, T. Ratajczyk, 2004 .

Calculations of hydrogen-bond-transmitted indirect nuclear spin-spin couplings: a comparison of density-functional and ab initio methods

M. Pecul, T. Helgaker, J. Sadlej, 2003 .

The spin–spin coupling constants in the ammonia dimer

M. Pecul, J. Sadlej, 2002 .

The 19F–1H coupling constants transmitted through covalent, hydrogen bond, and van der Waals interactions

M. Pecul, J. Leszczynski, J. Sadlej, 2001 .

The nuclear spin–spin coupling constants in methanol and methylamine: geometry and solvent effects

M. Pecul, J. Sadlej, 2000 .

Singlet excitations and dipole polarizabilities of Li2, Li4 and Li8 clusters

P. Jørgensen, M. Pecul, M. Jaszuński, 2000 .

THE INFLUENCE OF ELECTROSTATIC AND DISPERSION INTERACTIONS ON THE NMR PARAMETERS OF ACETYLENE

M. Pecul, J. Sadlej, 1999 .

THE NUCLEAR SPIN-SPIN COUPLING CONSTANTS IN THE WATER DIMER

M. Pecul, J. Sadlej, 1999 .

The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results

M. Pecul, T. Helgaker, 2003 .

Vibrational Corrections to NMR Spin–Spin Coupling Constants from Relativistic Four-Component DFT Calculations

M. Pecul, K. Ruud, K. Jakubowska, 2022, The journal of physical chemistry. A.

Spin–Spin Coupling Constants with HF and DFT Methods

M. Pecul, T. Helgaker, 2004 .

Relativistic calculation of NMR properties of XeF2, XeF4 and XeF6

M. Pecul, J. Sadlej, A. Antušek, 2006 .

THE GEOMETRY DEPENDENCE OF THE SPIN-SPIN COUPLING CONSTANTS IN ETHANE : A THEORETICAL STUDY

M. Pecul, J. Sadlej, M. Jaszuński, 1999 .

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, 2000 .

Improper Hydrogen C ? H⋅⋅⋅O Bonds Cause Self‐Association of α,β‐Enaminoketones Containing Fluorosubstituted Alkyl Groups

M. Pecul, J. Wójcik, I. Gerus, 2004 .

A Chiral “Frozen” Hydrogen Bonding in C4‐Symmetric Inherently Chiral Resorcin[4]arenes: NMR, X‐ray, Circular Dichroism, and Theoretical Study

M. Pecul, A. Szumna, Bogumił Kuberski, 2008 .

Chiral Recognition by Molecular Spectroscopy

M. Pecul, J. Sadlej, 2019, Molecular Spectroscopy.

The Influence of a Presence of a Heavy Atom on (13)C Shielding Constants in Organomercury Compounds and Halogen Derivatives.

M. Pecul, A. Gryff-Keller, Artur Wodyński, 2013, Journal of chemical theory and computation.

Vibrational optical activity of cysteine in aqueous solution: a comparison of theoretical and experimental spectra.

M. Pecul, A. Kudelski, M. Kamiński, 2012, The journal of physical chemistry. B.

Explicit versus implicit solvent modeling of Raman optical activity spectra.

P. Bouř, M. Pecul, K. Ruud, 2011, The journal of physical chemistry. B.

Spin–spin coupling constants in $$\hbox {HC}{\equiv }\hbox {CXH}_3$$HC≡CXH3 molecules; $$\hbox {X}{=}\hbox {C}$$X=C, Si, Ge, Sn and Pb

M. Pecul, M. Jaszuński, K. Jakubowska, 2018 .

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

M. Pecul, K. Ruud, 2011, Physical chemistry chemical physics : PCCP.

What factors influence the metal-proton spin-spin coupling constants in mercury- and cadmium-substutited rubredoxin?

M. Pecul, Małgorzata Kauch, 2014, The journal of physical chemistry. A.

A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides.

M. Pecul, M. Repiský, Artur Wodyński, 2012, The Journal of chemical physics.

Spin-spin coupling constants in [corrected] artificial DNA intercalated with silver cations: theoretical prediction.

M. Pecul, Małgorzata Kauch, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

The quantum-chemical calculation of NMR indirect spin-spin coupling constants

Trygve Helgaker, M. Pecul, T. Helgaker, 2008 .

Conformational Effects on the Optical Rotation of Alanine and Proline

M. Pecul, K. Ruud, T. Helgaker, 2004 .

Modeling of Solvation Effects on Chiroptical Spectra

M. Pecul, 2012 .

Vibrational Raman and Raman optical activity spectra of D-lactic acid, D-lactate, and D-glyceraldehyde: Ab initio calculations

M. Pecul, J. Leszczynski, A. Rizzo, 2002 .

Electronic Circular Dichroism Spectroscopy in Structural Analysis of Biomolecular Systems

M. Pecul, W. Dzwolak, 2014 .

Polarizable continuum model study of solvent effects on electronic circular dichroism parameters.

M. Pecul, K. Ruud, S. Coriani, 2005, The Journal of chemical physics.

Ab initio study of magnetochiral birefringence

P. Jørgensen, M. Pecul, A. Rizzo, 2002 .

Benchmark calculations of the shielding constants in the water dimer

M. Pecul, J. Sadlej, Józef R. Lewandowski, 2001 .

Circular dichroism and optical rotation of lactamide and 2-aminopropanol in aqueous solution.

M. Pecul, J. Bloino, K. H. Hopmann, 2013, The journal of physical chemistry. B.

Chiral bias of amyloid fibrils revealed by the twisted conformation of Thioflavin T: An induced circular dichroism/DFT study

M. Pecul, W. Dzwolak, 2005, FEBS letters.

Relativistic Four-Component DFT Calculations of Vibrational Frequencies

M. Pecul, K. Ruud, K. Jakubowska, 2021, The journal of physical chemistry. A.

Nuclear Magnetic Resonance parameters of mercury atom and water molecule complex: Relativistic calculations

M. Pecul, K. Jakubowska, 2019 .

A computational protocol for the study of circularly polarized phosphorescence and circular dichroism in spin-forbidden absorption.

M. Pecul, A. Rizzo, S. Coriani, 2015, Physical chemistry chemical physics : PCCP.

The Ab Initio Calculation of Optical Rotation and Electronic Circular Dichroism

M. Pecul, K. Ruud, 2005 .

The selectivity of diglycolamide (TODGA) and bis-triazine-bipyridine (BTBP) ligands in actinide/lanthanide complexation and solvent extraction separation - a theoretical approach.

M. Pecul, Artur Wodyński, J. Narbutt, 2015, Dalton transactions.

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, 2000 .

Full configuration-interaction and coupled-cluster calculations of the indirect spin–spin coupling constant of BH

J. Gauss, M. Pecul, A. Auer, 2003 .

Solvent effects on Raman optical activity spectra calculated using the polarizable continuum model.

Luca Frediani, Kenneth Ruud, Chiara Cappelli, 2006, The journal of physical chemistry. A.

Singlet excited states of Be2

P. Jørgensen, M. Pecul, M. Jaszuński, 2000 .

Density functional and coupled cluster calculations of dynamic hyperpolarizabilities and their geometry derivatives

M. Pecul, Magdalena Pecul, 2005 .

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.

M. Pecul, Artur Wodyński, 2014, The Journal of chemical physics.

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)]

M. Pecul, Radovan Bast, T. Saue, 2012 .

Interaction of 2‐mercaptoethanesulfonate monolayers on silver with sodium cations

M. Pecul, A. Kudelski, J. Bukowska, 2002 .

New applications and challenges for computational ROA spectroscopy.

M. Pecul, 2009, Chirality.

Theoretical investigation on the linear and nonlinear susceptibilities of urea crystal.

M. Pecul, B. Champagne, E. Botek, 2008, The Journal of chemical physics.

Linear response coupled cluster calculation of Raman scattering cross sections

Antonio Rizzo, M. Pecul, A. Rizzo, 2002 .

Thioflavin T: Electronic Circular Dichroism and Circularly Polarized Luminescence Induced by Amyloid Fibrils.

M. Pecul, G. Longhi, S. Abbate, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Electronic circular dichroism of fluorescent proteins: a computational study.

M. Pecul, M. T. P. Beerepoot, A. H. Steindal, 2015, The journal of physical chemistry. B.

Electronic circular dichroism of disulphide bridge: ab initio quantum-chemical calculations.

M. Pecul, T. Helgaker, P. Salek, 2007, The Journal of chemical physics.

The effect of triple excitations in coupled cluster calculations of Raman scattering cross-sections

Sonia Coriani, M. Pecul, S. Coriani, 2002 .

Spin-spin coupling constants transmitted through Ir-H...H-N dihydrogen bonds.

M. Pecul, M. Olejniczak, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Induced circular dichroism of thioflavin T interacting with acetylcholinesterase: A computational study

M. Pecul, A. Rybicka, 2015 .

A protein backbone ψ and φ angle dependence of 2JN(i),Cα1;(i -1): The new NMR experiment and quantum chemical calculations

M. Pecul, W. Koźmiński, I. Zhukov, 2005 .

The selectivity of diglycolamide (TODGA) and bis-triazine-bipyridine (BTBP) ligands in actinide/lanthanide complexation and solvent extraction separation - a theoretical approach.

M. Pecul, Artur Wodyński, J. Narbutt, 2015, Dalton transactions.