153 related articles for article (PubMed ID: 26627954)
1. 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]
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. CCSD(T) study of CD3-O-CD3 and CH3-O-CD3 far-infrared spectra.
Senent ML; Dominguez-Gomez R; Carvajal M; Villa M
J Phys Chem A; 2012 Jun; 116(25):6901-10. PubMed ID: 22642772
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. 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]
6. Molecular structure, vibrational spectra, NBO analysis and molecular packing prediction of 3-nitroacetanilide by ab initio HF and density functional theory.
Li XH; Li TW; Ju WW; Yong YL; Zhang XZ
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan; 118():503-9. PubMed ID: 24080582
[TBL] [Abstract][Full Text] [Related]
7. Ab initio and DFT studies of the structure and vibrational spectra of anhydrous caffeine.
Srivastava SK; Singh VB
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov; 115():45-50. PubMed ID: 23831977
[TBL] [Abstract][Full Text] [Related]
8. 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]
9. 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]
10. 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]
11. 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]
12. Formation of an ion-pair molecule with a single NH(+)...Cl(-) hydrogen bond: Raman spectra of 1,1,3,3-tetramethylguanidinium chloride in the solid state, in solution, and in the vapor phase.
Berg RW; Riisager A; Fehrmann R
J Phys Chem A; 2008 Sep; 112(37):8585-92. PubMed ID: 18714951
[TBL] [Abstract][Full Text] [Related]
13. 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]
14. 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]
15. Vibrational analysis of 4-chloro-3-nitrobenzonitrile by quantum chemical calculations.
Sert Y; Çırak Ç; Ucun F
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Apr; 107():248-55. PubMed ID: 23434551
[TBL] [Abstract][Full Text] [Related]
16. Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF)2 and (H2O)2 from Ab Initio Electronic Structure Computations.
Howard JC; Gray JL; Hardwick AJ; Nguyen LT; Tschumper GS
J Chem Theory Comput; 2014 Dec; 10(12):5426-35. PubMed ID: 26583226
[TBL] [Abstract][Full Text] [Related]
17. Structures, Energetics, and IR Spectra of Monohydrated Inorganic Acids: Ab initio and DFT Study.
Kołaski M; Zakharenko AA; Karthikeyan S; Kim KS
J Chem Theory Comput; 2011 Oct; 7(10):3447-59. PubMed ID: 26598173
[TBL] [Abstract][Full Text] [Related]
18. Theoretical model of infrared spectra of hydrogen bonds in molecular crystals and its application to interpretation of infrared spectra of 1-methylthymine.
Boczar M; Boda Ł; Wójcik MJ
J Chem Phys; 2006 Aug; 125(8):084709. PubMed ID: 16965041
[TBL] [Abstract][Full Text] [Related]
19. Vibrational spectroscopic investigation and DFT studies on 2,2',4,4'-tetrabromodiphenyl ether.
Qiu S; Liu L; Jin X; Zhang A; Wu K; Wang L
Spectrochim Acta A Mol Biomol Spectrosc; 2010 Oct; 77(3):572-8. PubMed ID: 20650676
[TBL] [Abstract][Full Text] [Related]
20. 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]
[Next] [New Search]
