652 related articles for article (PubMed ID: 27482762)
1. 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]
2. 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]
3. 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
J Phys Chem A; 2017 May; 121(18):3437-3451. PubMed ID: 28414469
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane.
Charmet AP; Stoppa P; Tasinato N; Giorgianni S; Barone V; Biczysko M; Bloino J; Cappelli C; Carnimeo I; Puzzarini C
J Chem Phys; 2013 Oct; 139(16):164302. PubMed ID: 24182024
[TBL] [Abstract][Full Text] [Related]
6. Vibrational dynamics of hydrogen-bonded complexes in solutions studied with ultrafast infrared pump-probe spectroscopy.
Banno M; Ohta K; Yamaguchi S; Hirai S; Tominaga K
Acc Chem Res; 2009 Sep; 42(9):1259-69. PubMed ID: 19754112
[TBL] [Abstract][Full Text] [Related]
7. Quantum-mechanical study of energies, structures, and vibrational spectra of the H(D)Cl complexed with dimethyl ether.
Boda Ł; Boczar M; Gług M; Wójcik MJ
J Chem Phys; 2015 Nov; 143(20):204302. PubMed ID: 26627954
[TBL] [Abstract][Full Text] [Related]
8. 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]
9. 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]
10. 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
Spectrochim Acta A Mol Biomol Spectrosc; 2017 Oct; 185():35-44. PubMed ID: 28535459
[TBL] [Abstract][Full Text] [Related]
11. Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies.
Biczysko M; Panek P; Scalmani G; Bloino J; Barone V
J Chem Theory Comput; 2010 Jul; 6(7):2115-25. PubMed ID: 26615939
[TBL] [Abstract][Full Text] [Related]
12. Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies.
Barnes L; Schindler B; Compagnon I; Allouche AR
J Mol Model; 2016 Nov; 22(11):285. PubMed ID: 27807714
[TBL] [Abstract][Full Text] [Related]
13. NIR Spectra Simulations by Anharmonic DFT-Saturated and Unsaturated Long-Chain Fatty Acids.
Grabska J; Beć KB; Ishigaki M; Huck CW; Ozaki Y
J Phys Chem B; 2018 Jul; 122(27):6931-6944. PubMed ID: 29894632
[TBL] [Abstract][Full Text] [Related]
14. 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]
15. Vibrational exciton coupling in homo and hetero dimers of carboxylic acids studied by linear infrared and Raman jet spectroscopy.
Meyer KAE; Suhm MA
J Chem Phys; 2018 Sep; 149(10):104307. PubMed ID: 30219016
[TBL] [Abstract][Full Text] [Related]
16. 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]
17. Anharmonic midinfrared vibrational spectra of benzoic acid monomer and dimer.
Antony J; von Helden G; Meijer G; Schmidt B
J Chem Phys; 2005 Jul; 123(1):014305. PubMed ID: 16035833
[TBL] [Abstract][Full Text] [Related]
18. Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory.
Miliordos E; Aprà E; Xantheas SS
J Chem Phys; 2013 Sep; 139(11):114302. PubMed ID: 24070285
[TBL] [Abstract][Full Text] [Related]
19. Two-dimensional infrared spectroscopy of intermolecular hydrogen bonds in the condensed phase.
Elsaesser T
Acc Chem Res; 2009 Sep; 42(9):1220-8. PubMed ID: 19425543
[TBL] [Abstract][Full Text] [Related]
20. Study of NH stretching vibrations in small ammonia clusters by infrared spectroscopy in He droplets and ab initio calculations.
Slipchenko MN; Sartakov BG; Vilesov AF; Xantheas SS
J Phys Chem A; 2007 Aug; 111(31):7460-71. PubMed ID: 17530831
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
