화학공학소재연구정보센터
검색결과 : 26건
No. Article
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 IR Spectra of Crystalline Nucleobases: Combination of Periodic Harmonic Calculations with Anharmonic Corrections Based on Finite Models
Bec KB, Grabska J, Czarnecki MA, Huck CW, Wojcik MJ, Nakajima T, Ozaki Y
Journal of Physical Chemistry B, 123(47), 10001, 2019
3 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
4 Equivalence between the Classical and Quantum IR Spectral Density Approaches of Weak H-Bonds in the Absence of Damping
Rekik N, Suleiman J, Blaise P, Wojcik MJ
Journal of Physical Chemistry A, 122(8), 2108, 2018
5 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
6 Correlations between Structure and Near-Infrared Spectra of Saturated and Unsaturated Carboxylic Acids. Insight from Anharmonic Density Functional Theory Calculations
Grabska J, Ishigaki M, Bec KB, Wojcik MJ, Ozaki Y
Journal of Physical Chemistry A, 121(18), 3437, 2017
7 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
8 Spectroscopic and Computational Study of Acetic Acid and Its Cyclic Dimer in the Near-Infrared Region
Bec KB, Futami Y, Wojcik MJ, Nakajima T, Ozaki Y
Journal of Physical Chemistry A, 120(31), 6170, 2016
9 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
10 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