Beć KB - Search Results

1

Distinct Difference in Sensitivity of NIR vs. IR Bands of Melamine to Inter-Molecular Interactions with Impact on Analytical Spectroscopy Explained by Anharmonic Quantum Mechanical Study.

Grabska J, Beć KB, Kirchler CG, Ozaki Y, Huck CW. Grabska J, et al. Among authors: bec kb. Molecules. 2019 Apr 10;24(7):1402. doi: 10.3390/molecules24071402. Molecules. 2019. PMID: 30974741 Free PMC article.

2

A spectroscopic and theoretical study in the near-infrared region of low concentration aliphatic alcohols.

Beć KB, Futami Y, Wójcik MJ, Ozaki Y. Beć KB, et al. Phys Chem Chem Phys. 2016 May 11;18(19):13666-82. doi: 10.1039/c6cp00924g. Phys Chem Chem Phys. 2016. PMID: 27137865

3

Spectroscopic and Computational Study of Acetic Acid and Its Cyclic Dimer in the Near-Infrared Region.

Beć KB, Futami Y, Wójcik MJ, Nakajima T, Ozaki Y. Beć KB, et al. J Phys Chem A. 2016 Aug 11;120(31):6170-83. doi: 10.1021/acs.jpca.6b04470. Epub 2016 Aug 2. J Phys Chem A. 2016. PMID: 27482762

4

Critical evaluation of spectral information of benchtop vs. portable near-infrared spectrometers: quantum chemistry and two-dimensional correlation spectroscopy for a better understanding of PLS regression models of the rosmarinic acid content in Rosmarini folium.

Kirchler CG, Pezzei CK, Beć KB, Mayr S, Ishigaki M, Ozaki Y, Huck CW. Kirchler CG, et al. Among authors: bec kb. Analyst. 2017 Jan 26;142(3):455-464. doi: 10.1039/c6an02439d. Analyst. 2017. PMID: 27975094

5

Influence of Non-fundamental Modes on Mid-infrared Spectra: Anharmonic DFT Study of Aliphatic Ethers.

Beć KB, Grabska J, Ozaki Y, Hawranek JP, Huck CW. Beć KB, et al. J Phys Chem A. 2017 Feb 23;121(7):1412-1424. doi: 10.1021/acs.jpca.6b11734. Epub 2017 Feb 13. J Phys Chem A. 2017. PMID: 28139932

6

Temperature Drift of Conformational Equilibria of Butyl Alcohols Studied by Near-Infrared Spectroscopy and Fully Anharmonic DFT.

Grabska J, Beć KB, Ozaki Y, Huck CW. Grabska J, et al. Among authors: bec kb. J Phys Chem A. 2017 Mar 9;121(9):1950-1961. doi: 10.1021/acs.jpca.7b00646. Epub 2017 Feb 27. J Phys Chem A. 2017. PMID: 28218851

7

Critical Evaluation of NIR and ATR-IR Spectroscopic Quantifications of Rosmarinic Acid in Rosmarini folium Supported by Quantum Chemical Calculations.

Kirchler CG, Pezzei CK, Beć KB, Henn R, Ishigaki M, Ozaki Y, Huck CW. Kirchler CG, et al. Among authors: bec kb. Planta Med. 2017 Aug;83(12-13):1076-1084. doi: 10.1055/s-0043-107032. Epub 2017 Apr 7. Planta Med. 2017. PMID: 28388786

8

Correlations between Structure and Near-Infrared Spectra of Saturated and Unsaturated Carboxylic Acids. Insight from Anharmonic Density Functional Theory Calculations.

Grabska J, Ishigaki M, Beć KB, Wójcik MJ, Ozaki Y. Grabska J, et al. Among authors: bec kb. J Phys Chem A. 2017 May 11;121(18):3437-3451. doi: 10.1021/acs.jpca.7b02053. Epub 2017 Apr 28. J Phys Chem A. 2017. PMID: 28414469

9

Spectra-structure correlations of saturated and unsaturated medium-chain fatty acids. Near-infrared and anharmonic DFT study of hexanoic acid and sorbic acid.

Grabska J, Beć KB, Ishigaki M, Wójcik MJ, Ozaki Y. Grabska J, et al. Among authors: bec kb. Spectrochim Acta A Mol Biomol Spectrosc. 2017 Oct 5;185:35-44. doi: 10.1016/j.saa.2017.05.024. Epub 2017 May 13. Spectrochim Acta A Mol Biomol Spectrosc. 2017. PMID: 28535459

10

Interpretation of the Ã ← X[combining tilde] transition of hydrated protons in aqueous solutions observed in the far-UV region with quantum chemical calculations.

Goto T, Beć KB, Ozaki Y. Goto T, et al. Among authors: bec kb. Phys Chem Chem Phys. 2017 Aug 16;19(32):21490-21499. doi: 10.1039/c7cp01766a. Phys Chem Chem Phys. 2017. PMID: 28762400

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