| 1 |
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 |
| 2 |
NIR Spectra Simulations by Anharmonic DFT-Saturated and Unsaturated Long-Chain Fatty Acids
Grabska J, Bec KB, Ishigaki M, Huck CW, Ozaki Y
Journal of Physical Chemistry B, 122(27), 6931, 2018 |
| 3 |
Influence of Non-fundamental Modes on Mid-infrared Spectra: Anharmonic DFT Study of Aliphatic Ethers
Bec KB, Grabska J, Ozaki Y, Hawranek JP, Huck CW
Journal of Physical Chemistry A, 121(7), 1412, 2017 |
| 4 |
Temperature Drift of Conformational Equilibria of Butyl Alcohols Studied by Near-Infrared Spectroscopy and Fully Anharmonic DFT
Grabska J, Bec KB, Ozaki Y, Huck CW
Journal of Physical Chemistry A, 121(9), 1950, 2017 |
| 5 |
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 |
| 6 |
Spectroscopic and Quantum Mechanical Calculation Study of the Effect of Isotopic Substitution on NIR Spectra of Methanol
Grabska J, Czarnecki MA, Bec KB, Ozaki Y
Journal of Physical Chemistry A, 121(41), 7925, 2017 |
