162 related articles for article (PubMed ID: 22396216)
1. Temperature dependence of vibrational modes of CH3CC(ads) and I(ads) coadsorbed on Ag(111): ab initio molecular dynamics approach.
Lin JS; Lu SY; Tseng PJ; Chou WC
J Comput Chem; 2012 May; 33(13):1274-83. PubMed ID: 22396216
[TBL] [Abstract][Full Text] [Related]
2. Temperature effects on adsorption and diffusion dynamics of CH3CH2(ads) and H3C-C≡C(ads) on Ag(111) surface and their self-coupling reactions: ab initio molecular dynamics approach.
Lu SY; Lin JS
J Chem Phys; 2014 Jan; 140(2):024706. PubMed ID: 24437901
[TBL] [Abstract][Full Text] [Related]
3. Ab initio molecular dynamics study of ethylene adsorption onto Si(001) surface: short-time Fourier transform analysis of structural coordinate autocorrelation function.
Lee YT; Lin JS
J Comput Chem; 2013 Dec; 34(31):2697-706. PubMed ID: 24105930
[TBL] [Abstract][Full Text] [Related]
4. Chemical mechanism of surface-enhanced Raman scattering spectrum of pyridine adsorbed on Ag cluster: ab initio molecular dynamics approach.
Su JP; Lee YT; Lu SY; Lin JS
J Comput Chem; 2013 Dec; 34(32):2806-15. PubMed ID: 24166008
[TBL] [Abstract][Full Text] [Related]
5. FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-methyluracil (thymine).
Singh JS
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 137():625-40. PubMed ID: 25244296
[TBL] [Abstract][Full Text] [Related]
6. Critical interpretation of CH- and OH- stretching regions for infrared spectra of methanol clusters (CH₃OH)n (n = 2-5) using self-consistent-charge density functional tight-binding molecular dynamics simulations.
Nishimura Y; Lee YP; Irle S; Witek HA
J Chem Phys; 2014 Sep; 141(9):094303. PubMed ID: 25194368
[TBL] [Abstract][Full Text] [Related]
7. Conformational stability, structural parameters and vibrational assignment from variable temperature infrared spectra of krypton solutions and ab initio calculations of ethylisothiocyanate.
Durig JR; Zheng C
Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov; 68(3):783-95. PubMed ID: 17433767
[TBL] [Abstract][Full Text] [Related]
8. Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment.
Liu H; Wang Y; Bowman JM
J Chem Phys; 2015 May; 142(19):194502. PubMed ID: 26001464
[TBL] [Abstract][Full Text] [Related]
9. A systematic benchmarking of computational vibrational spectroscopy with DFTB3: Normal mode analysis and fast Fourier transform dipole autocorrelation function.
Inakollu VSS; Yu H
J Comput Chem; 2018 Sep; 39(25):2067-2078. PubMed ID: 30368840
[TBL] [Abstract][Full Text] [Related]
10. Tracking the chemistry of unsaturated C3H3 groups adsorbed on a silver surface: propargyl-allenyl-acetylide triple bond migration, self-hydrogenation, and carbon-carbon bond formation.
Kung H; Wu SM; Wu YJ; Yang YW; Chiang CM
J Am Chem Soc; 2008 Aug; 130(31):10263-73. PubMed ID: 18613681
[TBL] [Abstract][Full Text] [Related]
11. Matrix-isolation study and ab initio calculations of the structure and spectra of hydroxyacetone.
Sharma A; Reva I; Fausto R
J Phys Chem A; 2008 Jul; 112(26):5935-46. PubMed ID: 18537231
[TBL] [Abstract][Full Text] [Related]
12. Interface-specific ultrafast two-dimensional vibrational spectroscopy.
Bredenbeck J; Ghosh A; Nienhuys HK; Bonn M
Acc Chem Res; 2009 Sep; 42(9):1332-42. PubMed ID: 19441810
[TBL] [Abstract][Full Text] [Related]
13. Simulating two-dimensional infrared-Raman and Raman spectroscopies for intermolecular and intramolecular modes of liquid water.
Ito H; Tanimura Y
J Chem Phys; 2016 Feb; 144(7):074201. PubMed ID: 26896979
[TBL] [Abstract][Full Text] [Related]
14. Adsorption and vibrational spectroscopy of ammonia at mordenite: ab initio study.
Bucko T; Hafner J; Benco L
J Chem Phys; 2004 Jun; 120(21):10263-77. PubMed ID: 15268051
[TBL] [Abstract][Full Text] [Related]
15. Vibrational modes of methane in the structure H clathrate hydrate from ab initio molecular dynamics simulation.
Hiratsuka M; Ohmura R; Sum AK; Yasuoka K
J Chem Phys; 2012 Oct; 137(14):144306. PubMed ID: 23061847
[TBL] [Abstract][Full Text] [Related]
16. Ab initio HF and DFT simulations, FT-IR and FT-Raman vibrational analysis of alpha-chlorotoluene.
Nagabalasubramanian PB; Periandy S; Mohan S
Spectrochim Acta A Mol Biomol Spectrosc; 2010 Sep; 77(1):150-9. PubMed ID: 20537941
[TBL] [Abstract][Full Text] [Related]
17. IR spectra of N-methylacetamide in water predicted by combined quantum mechanical/molecular mechanical molecular dynamics simulations.
Yang S; Cho M
J Chem Phys; 2005 Oct; 123(13):134503. PubMed ID: 16223310
[TBL] [Abstract][Full Text] [Related]
18. Adsorption kinetics, orientation, and self-assembling of N-acetyl-L-cysteine on gold: a combined ATR-IR, PM-IRRAS, and QCM study.
Bieri M; Bürgi T
J Phys Chem B; 2005 Dec; 109(47):22476-85. PubMed ID: 16853928
[TBL] [Abstract][Full Text] [Related]
19. Dynamical properties of hydrogen sulphide motion in its clathrate hydrate from ab initio and classical isobaric-isothermal molecular dynamics.
English NJ; Tse JS
J Phys Chem A; 2011 Jun; 115(23):6226-32. PubMed ID: 21391544
[TBL] [Abstract][Full Text] [Related]
20. Absolute intensities of CH stretching overtones in alkenes.
Rong Z; Henry BR; Robinson TW; Kjaergaard HG
J Phys Chem A; 2005 Feb; 109(6):1033-41. PubMed ID: 16833411
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]