| 1 |
Comparison of the Hydrogen Bond Interaction Dynamics in the Guanine and Cytosine Crystals: Ab Initio Molecular Dynamics and Spectroscopic Study
Brela MZ, Klimas O, Surmiak E, Boczar M, Nakajima T, Wojcik MJ
Journal of Physical Chemistry A, 123(50), 10757, 2019 |
| 2 |
Proton dynamics in crystalline tropolone studied by Born-Oppenheimer molecular simulations
Brela MZ, Wojcik MJ, Boczar M, Witek LJ, Yonehara T, Nakajima T, Ozaki Y
Chemical Physics Letters, 707, 54, 2018 |
| 3 |
Understanding the Structure of the Hydrogen Bond Network and Its Influence on Vibrational Spectra in a Prototypical Aprotic Ionic Liquid
Brela MZ, Kubisiak P, Eilmes A
Journal of Physical Chemistry B, 122(41), 9527, 2018 |
| 4 |
The Born-Oppenheimer molecular simulations of infrared spectra of crystalline poly-(R)-3-hydroxybutyrate with analysis of weak C-H center dot center dot center dot O=C hydrogen bonds
Brela MZ, Boczar M, Wojcik MJ, Sato H, Nakajima T, Ozaki Y
Chemical Physics Letters, 678, 112, 2017 |
| 5 |
Infrared Spectroscopy and Born-Oppenheimer Molecular Dynamics Simulation Study on Deuterium Substitution in the Crystalline Benzoic Acid
Glug M, Brela MZ, Boczar M, Turek AM, Boda L, Wojcik MJ, Nakajima T, Ozaki Y
Journal of Physical Chemistry B, 121(3), 479, 2017 |
| 6 |
Born-Oppenheimer Molecular Dynamics Study on Proton Dynamics of Strong Hydrogen Bonds in Aspirin Crystals, with Emphasis on Differences between Two Crystal Forms
Brela MZ, Wojcik MJ, Witek LJ, Boczar M, Wrona E, Hashim R, Ozaki Y
Journal of Physical Chemistry B, 120(16), 3854, 2016 |
| 7 |
Car-Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Vitamin C with Analysis of Double Minimum Proton Potentials for Medium-Strong Hydrogen Bonds
Brela MZ, Wojcik MJ, Boczar M, Witek L, Yasuda M, Ozaki Y
Journal of Physical Chemistry B, 119(25), 7922, 2015 |
| 8 |
Car-Parrinello simulation of the vibrational spectra of strong hydrogen bonds with isotopic substitution effects: Application to oxalic acid dihydrate
Brela MZ, Wojcik MJ, Boczar M, Hashim R
Chemical Physics Letters, 558, 88, 2013 |
