Publications by authors named "Marek Boczar"

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Theoretical Study of Proton Tunneling in the Imidazole-Imidazolium Complex.
Łukasz Boda, Marek Boczar, Marek J Wójcik, Takahito Nakajima

J Phys Chem A· August 2021

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A comparison of the hydrogen bond interaction dynamics in the adenine and thymine crystals: BOMD and spectroscopic study.
Mateusz Z Brela, Oskar Klimas, Marek Boczar, Takahito Nakajima, Marek J Wójcik

Spectrochim Acta A Mol Biomol Spectrosc· August 2020

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Comparison of the Hydrogen Bond Interaction Dynamics in the Guanine and Cytosine Crystals: Ab Initio Molecular Dynamics and Spectroscopic Study.
Mateusz Z Brela, Oskar Klimas, Ewa Surmiak, Marek Boczar, Takahito Nakajima

J Phys Chem A· December 2019

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Path Integral Calculation of the Hydrogen/Deuterium Kinetic Isotope Effect in Monoamine Oxidase A-Catalyzed Decomposition of Benzylamine.
Mateusz Z Brela, Alja Prah, Marek Boczar, Jernej Stare, Janez Mavri

Molecules· November 2019

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Spectroscopic study of uracil, 1-methyluracil and 1-methyl-4-thiouracil: Hydrogen bond interactions in crystals and ab-initio molecular dynamics.
Mateusz Z Brela, Marek Boczar, Leszek M Malec, Marek J Wójcik, Takahito Nakajima

Spectrochim Acta A Mol Biomol Spectrosc· May 2018

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Infrared Spectroscopy and Born-Oppenheimer Molecular Dynamics Simulation Study on Deuterium Substitution in the Crystalline Benzoic Acid.
Maciej Gług, Mateusz Z Brela, Marek Boczar, Andrzej M Turek, Łukasz Boda

J Phys Chem B· January 2017

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Born-Oppenheimer Molecular Dynamics Study on Proton Dynamics of Strong Hydrogen Bonds in Aspirin Crystals, with Emphasis on Differences between Two Crystal Forms.
Mateusz Z Brela, Marek J Wójcik, Łukasz J Witek, Marek Boczar, Ewa Wrona

J Phys Chem B· April 2016

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Quantum-mechanical study of energies, structures, and vibrational spectra of the H(D)Cl complexed with dimethyl ether.
Łukasz Boda, Marek Boczar, Maciej Gług, Marek J Wójcik

J Chem Phys· November 2015

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Car-Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Vitamin C with Analysis of Double Minimum Proton Potentials for Medium-Strong Hydrogen Bonds.
Mateusz Z Brela, Marek J Wójcik, Marek Boczar, Łukasz Witek, Mitsuru Yasuda

J Phys Chem B· June 2015

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Investigation of hydrogen bonds properties in the terephthalic acid crystal, using molecular dynamics method.
Ewa Wierzbicka, Marek Boczar, Marek J Wójcik

Spectrochim Acta A Mol Biomol Spectrosc· September 2014

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Car-Parrinello simulation of the vibrational spectrum of a medium strong hydrogen bond by two-dimensional quantization of the nuclear motion: application to 2-hydroxy-5-nitrobenzamide.
Mateusz Brela, Jernej Stare, Gordana Pirc, Marija Sollner-Dolenc, Marek Boczar

J Phys Chem B· April 2012

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Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV).
Mariusz P Mitoraj, Rafał Kurczab, Marek Boczar, Artur Michalak

J Mol Model· November 2010

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Theoretical study of proton tunneling in the excited state of tropolone.
Marek J Wójcik, Łukasz Boda, Marek Boczar

J Chem Phys· April 2009

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Theoretical and spectroscopic study of infrared spectra of hydrogen-bonded 1-methyluracil crystal and its deuterated derivative.
Marek Boczar, Jacek Kwiendacz, Marek J Wójcik

J Chem Phys· April 2008

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Theoretical modeling of the O-H stretching IR bands of hydrogen-bonded dimers of benzoic acid in S(0) and S(1) electronic states.
Marek Boczar, Lukasz Boda, Marek J Wójcik

J Chem Phys· August 2007

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Theoretical model of infrared spectra of hydrogen bonds in molecular crystals and its application to interpretation of infrared spectra of 1-methylthymine.
Marek Boczar, Łukasz Boda, Marek J Wójcik

J Chem Phys· August 2006

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Theoretical modeling of infrared spectra of hydrogen-bonded crystals of salicylic acid.
Marek Boczar, Lukasz Boda, Marek J Wójcik

Spectrochim Acta A Mol Biomol Spectrosc· June 2006

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Theoretical model for a tetrad of hydrogen bonds and its application to interpretation of infrared spectra of salicylic acid.
Marek Boczar, Łukasz Boda, Marek J Wójcik

J Chem Phys· February 2006

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