198 related articles for article (PubMed ID: 31017787)
1. Overtones of νC≡N Vibration as a Probe of Structure of Liquid CH
Beć KB; Karczmit D; Kwaśniewicz M; Ozaki Y; Czarnecki MA
J Phys Chem A; 2019 May; 123(20):4431-4442. PubMed ID: 31017787
[TBL] [Abstract][Full Text] [Related]
2. 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
J Phys Chem A; 2016 Aug; 120(31):6170-83. PubMed ID: 27482762
[TBL] [Abstract][Full Text] [Related]
3. Accurate Infrared (IR) Spectra for Molecules Containing the C≡N Moiety by Anharmonic Computations with the Double Hybrid B2PLYP Density Functional.
Vazart F; Latouche C; Cimino P; Barone V
J Chem Theory Comput; 2015 Sep; 11(9):4364-9. PubMed ID: 26575929
[TBL] [Abstract][Full Text] [Related]
4. Spectra-Structure Correlations in Isotopomers of Ethanol (CX
Beć KB; Grabska J; Huck CW; Czarnecki MA
Molecules; 2019 Jun; 24(11):. PubMed ID: 31212669
[TBL] [Abstract][Full Text] [Related]
5. Spectra-structure correlations in NIR region of polymers from quantum chemical calculations. The cases of aromatic ring, C=O, C≡N and C-Cl functionalities.
Beć KB; Grabska J; Badzoka J; Huck CW
Spectrochim Acta A Mol Biomol Spectrosc; 2021 Dec; 262():120085. PubMed ID: 34174679
[TBL] [Abstract][Full Text] [Related]
6. 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
J Phys Chem A; 2017 Feb; 121(7):1412-1424. PubMed ID: 28139932
[TBL] [Abstract][Full Text] [Related]
7. Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation.
Carbonnière P; Erba A; Richter F; Dovesi R; Rerat M
J Chem Theory Comput; 2020 May; 16(5):3343-3351. PubMed ID: 32275427
[TBL] [Abstract][Full Text] [Related]
8. Anharmonic DFT Study of Near-Infrared Spectra of Caffeine: Vibrational Analysis of the Second Overtones and Ternary Combinations.
Grabska J; Beć KB; Ozaki Y; Huck CW
Molecules; 2021 Aug; 26(17):. PubMed ID: 34500645
[TBL] [Abstract][Full Text] [Related]
9. 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
Molecules; 2019 Apr; 24(7):. PubMed ID: 30974741
[TBL] [Abstract][Full Text] [Related]
10. Hydrogen-bonding effects on infrared spectra from anharmonic computations: uracil-water complexes and uracil dimers.
Fornaro T; Burini D; Biczysko M; Barone V
J Phys Chem A; 2015 May; 119(18):4224-36. PubMed ID: 25867793
[TBL] [Abstract][Full Text] [Related]
11. Infrared and Raman Spectroscopy of Eugenol, Isoeugenol, and Methyl Eugenol: Conformational Analysis and Vibrational Assignments from Density Functional Theory Calculations of the Anharmonic Fundamentals.
Chowdhry BZ; Ryall JP; Dines TJ; Mendham AP
J Phys Chem A; 2015 Nov; 119(46):11280-92. PubMed ID: 26496173
[TBL] [Abstract][Full Text] [Related]
12. How much anharmonicity is in vibrational spectra of CH
Singh S; Czarnecki MA
Spectrochim Acta A Mol Biomol Spectrosc; 2021 Mar; 248():119176. PubMed ID: 33257247
[TBL] [Abstract][Full Text] [Related]
13. Spectra-structure correlations in NIR region: Spectroscopic and anharmonic DFT study of n-hexanol, cyclohexanol and phenol.
Beć KB; Grabska J; Czarnecki MA
Spectrochim Acta A Mol Biomol Spectrosc; 2018 May; 197():176-184. PubMed ID: 29402559
[TBL] [Abstract][Full Text] [Related]
14. FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-halogenated uracils (5-X-uracils; X=F, Cl, Br, I).
Singh JS
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan; 117():502-18. PubMed ID: 24036044
[TBL] [Abstract][Full Text] [Related]
15. Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions.
Danecek P; Kapitán J; Baumruk V; Bednárová L; Kopecký V; Bour P
J Chem Phys; 2007 Jun; 126(22):224513. PubMed ID: 17581069
[TBL] [Abstract][Full Text] [Related]
16. A spectroscopic and theoretical study in the near-infrared region of low concentration aliphatic alcohols.
Beć KB; Futami Y; Wójcik MJ; Ozaki Y
Phys Chem Chem Phys; 2016 May; 18(19):13666-82. PubMed ID: 27137865
[TBL] [Abstract][Full Text] [Related]
17. [Infrared, Raman and density functional study of vibration spectra of 2, 3-dichloropyrazine].
Chen HJ; Guo L; Fang W; Jia GZ
Guang Pu Xue Yu Guang Pu Fen Xi; 2014 Nov; 34(11):2994-8. PubMed ID: 25752045
[TBL] [Abstract][Full Text] [Related]
18. IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-aminouracil.
Singh JS
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep; 130():313-28. PubMed ID: 24793482
[TBL] [Abstract][Full Text] [Related]
19. Photoenhancement of the C≡N Stretching Vibration Intensity of Aromatic Nitriles.
Liu J; Feng RR; Zhou L; Gai F; Zhang W
J Phys Chem Lett; 2022 Oct; 13(41):9745-9751. PubMed ID: 36222647
[TBL] [Abstract][Full Text] [Related]
20. Toward Fully Unsupervised Anharmonic Computations Complementing Experiment for Robust and Reliable Assignment and Interpretation of IR and VCD Spectra from Mid-IR to NIR: The Case of 2,3-Butanediol and
Paoloni L; Mazzeo G; Longhi G; Abbate S; Fusè M; Bloino J; Barone V
J Phys Chem A; 2020 Feb; 124(5):1011-1024. PubMed ID: 31922423
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]