170 related articles for article (PubMed ID: 28414469)
21. 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]
22. Origin of the 900 cm(-1) broad double-hump OH vibrational feature of strongly hydrogen-bonded carboxylic acids.
Van Hoozen BL; Petersen PB
J Chem Phys; 2015 Mar; 142(10):104308. PubMed ID: 25770541
[TBL] [Abstract][Full Text] [Related]
23. Proton dynamics in the strong chelate hydrogen bond of crystalline picolinic acid N-oxide. A new computational approach and infrared, raman and INS study.
Stare J; Panek J; Eckert J; Grdadolnik J; Mavri J; Hadzi D
J Phys Chem A; 2008 Feb; 112(7):1576-86. PubMed ID: 18225869
[TBL] [Abstract][Full Text] [Related]
24. DFT calculations and experimental FT-IR, FT-Raman, NMR, UV-Vis spectral studies of 3-fluorophenylboronic acid.
Karabacak M; Kose E; Sas EB; Kurt M; Asiri AM; Atac A
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 136 Pt B():306-20. PubMed ID: 25448934
[TBL] [Abstract][Full Text] [Related]
25. Anharmonic vibrational modes of nucleic acid bases revealed by 2D IR spectroscopy.
Peng CS; Jones KC; Tokmakoff A
J Am Chem Soc; 2011 Oct; 133(39):15650-60. PubMed ID: 21861514
[TBL] [Abstract][Full Text] [Related]
26. 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]
27. The spectroscopic FT-IR gas phase, FT-IR, FT-Raman, polarizabilities analysis of Naphthoic acid by density functional methods.
Chandra S; Saleem H; Sundaraganesan N; Sebastian S
Spectrochim Acta A Mol Biomol Spectrosc; 2009 Oct; 74(3):704-13. PubMed ID: 19720562
[TBL] [Abstract][Full Text] [Related]
28. Vibrational spectra, quantum chemical calculations and spectral assignments of 1,1-difluoro-1-silacyclohexane.
Guirgis GA; Dukes HW; Wyatt JK; Nielsen CJ; Horn A; Aleksa V; Klaeboe P
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 136 Pt A():51-7. PubMed ID: 24238936
[TBL] [Abstract][Full Text] [Related]
29. Molecular structure, spectroscopic studies and first-order molecular hyperpolarizabilities of ferulic acid by density functional study.
Sebastian S; Sundaraganesan N; Manoharan S
Spectrochim Acta A Mol Biomol Spectrosc; 2009 Oct; 74(2):312-23. PubMed ID: 19581124
[TBL] [Abstract][Full Text] [Related]
30. Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations.
Moorthi PP; Gunasekaran S; Ramkumaar GR
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Apr; 124():365-74. PubMed ID: 24508874
[TBL] [Abstract][Full Text] [Related]
31. Vibrational and theoretical study of diacetylenic acids.
Roman M; Baranska M
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 137():652-60. PubMed ID: 25244298
[TBL] [Abstract][Full Text] [Related]
32. 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]
33. Solvation station: microsolvation for modeling vibrational sum-frequency spectra of acids at aqueous interfaces.
Valley NA; Richmond GL
J Chem Theory Comput; 2015 Oct; 11(10):4780-90. PubMed ID: 26574267
[TBL] [Abstract][Full Text] [Related]
34. A structure-based analysis of the vibrational spectra of nitrosyl ligands in transition-metal coordination complexes and clusters.
De La Cruz C; Sheppard N
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Jan; 78(1):7-28. PubMed ID: 21123107
[TBL] [Abstract][Full Text] [Related]
35. Molecular structure, vibrational spectra, natural bond orbital and thermodynamic analysis of 3,6-dichloro-4-methylpyridazine and 3,6-dichloropyridazine-4-carboxylic acid by dft approach.
Prabavathi N; Senthil Nayaki N; Venkatram Reddy B
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 136 Pt B():1134-48. PubMed ID: 25459510
[TBL] [Abstract][Full Text] [Related]
36. Electrostatic influence of QA reduction on the IR vibrational mode of the 10a-ester C==O of HA demonstrated by mutations at residues Glu L104 and Trp L100 in reaction centers from Rhodobacter sphaeroides.
Breton J; Nabedryk E; Allen JP; Williams JC
Biochemistry; 1997 Apr; 36(15):4515-25. PubMed ID: 9109660
[TBL] [Abstract][Full Text] [Related]
37. Molecular structure, intramolecular hydrogen bonding and vibrational spectral investigation of 2-fluoro benzamide--a DFT approach.
Krishnakumar V; Murugeswari K; Surumbarkuzhali N
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Oct; 114():410-20. PubMed ID: 23792236
[TBL] [Abstract][Full Text] [Related]
38. Vibrational spectra and natural bond orbital analysis of the herbicidal molecule 2(4-chlorophenoxy)-2-methyl propionic acid.
Monicka JC; James C
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb; 78(2):718-25. PubMed ID: 21185226
[TBL] [Abstract][Full Text] [Related]
39. Effects of alkyl side chains on properties of aliphatic amino acids probed using quantum chemical calculations.
Ganesan A; Wang F; Brunger M; Prince K
J Synchrotron Radiat; 2011 Sep; 18(Pt 5):733-42. PubMed ID: 21862853
[TBL] [Abstract][Full Text] [Related]
40. 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]
[Previous] [Next] [New Search]
