156 related articles for article (PubMed ID: 22132857)
1. Correction of vibrational broadening in molecular dynamics clusters with the normal mode optimization method.
Hudecová J; Hopmann KH; Bouř P
J Phys Chem B; 2012 Jan; 116(1):336-42. PubMed ID: 22132857
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. Interpretation of Raman and Raman optical activity spectra of a flexible sugar derivative, the gluconic acid anion.
Kaminský J; Kapitán J; Baumruk V; Bednárová L; Bour P
J Phys Chem A; 2009 Apr; 113(15):3594-601. PubMed ID: 19309136
[TBL] [Abstract][Full Text] [Related]
4. Simulations of vibrational spectra from classical trajectories: calibration with ab initio force fields.
Hornícek J; Kaprálová P; Bour P
J Chem Phys; 2007 Aug; 127(8):084502. PubMed ID: 17764264
[TBL] [Abstract][Full Text] [Related]
5. Explicit versus implicit solvent modeling of Raman optical activity spectra.
Hopmann KH; Ruud K; Pecul M; Kudelski A; Dračínský M; Bouř P
J Phys Chem B; 2011 Apr; 115(14):4128-37. PubMed ID: 21417248
[TBL] [Abstract][Full Text] [Related]
6. Computational vibrational spectroscopy of peptides and proteins in one and two dimensions.
Jeon J; Yang S; Choi JH; Cho M
Acc Chem Res; 2009 Sep; 42(9):1280-9. PubMed ID: 19456096
[TBL] [Abstract][Full Text] [Related]
7. Structure and vibrational motion of insulin from Raman optical activity spectra.
Yamamoto S; Kaminský J; Bouř P
Anal Chem; 2012 Mar; 84(5):2440-51. PubMed ID: 22263577
[TBL] [Abstract][Full Text] [Related]
8. Parallel variable selection of molecular dynamics clusters as a tool for calculation of spectroscopic properties.
Kessler J; Dračínský M; Bouř P
J Comput Chem; 2013 Feb; 34(5):366-71. PubMed ID: 23047456
[TBL] [Abstract][Full Text] [Related]
9. Vibrational analysis of I2*- x nCO2 clusters (n = 1-10): a first principle study on microsolvation.
Pathak AK; Mukherjee T; Maity DK
J Phys Chem A; 2008 Nov; 112(47):12037-44. PubMed ID: 18986129
[TBL] [Abstract][Full Text] [Related]
10. On-the-fly ab intito calculations of anharmonic vibrational frequencies: local-monomer theory and application to HCl clusters.
Mancini JS; Bowman JM
J Chem Phys; 2013 Oct; 139(16):164115. PubMed ID: 24182012
[TBL] [Abstract][Full Text] [Related]
11. Anharmonic force field and vibrational dynamics of CH2F2 up to 5000 cm(-1) studied by Fourier transform infrared spectroscopy and state-of-the-art ab initio calculations.
Tasinato N; Regini G; Stoppa P; Pietropolli Charmet A; Gambi A
J Chem Phys; 2012 Jun; 136(21):214302. PubMed ID: 22697538
[TBL] [Abstract][Full Text] [Related]
12. Vibrational optical activity of cysteine in aqueous solution: a comparison of theoretical and experimental spectra.
Kamiński M; Kudelski A; Pecul M
J Phys Chem B; 2012 Apr; 116(16):4976-90. PubMed ID: 22452552
[TBL] [Abstract][Full Text] [Related]
13. Infrared and vibrational CD spectra of partially solvated alpha-helices: DFT-based simulations with explicit solvent.
Turner DR; Kubelka J
J Phys Chem B; 2007 Feb; 111(7):1834-45. PubMed ID: 17256894
[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. 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]
16. Vibrational spectra from atomic fluctuations in dynamics simulations. II. Solvent-induced frequency fluctuations at femtosecond time resolution.
Schmitz M; Tavan P
J Chem Phys; 2004 Dec; 121(24):12247-58. PubMed ID: 15606242
[TBL] [Abstract][Full Text] [Related]
17. Simulation of Raman optical activity of multi-component monosaccharide samples.
Melcrová A; Kessler J; Bouř P; Kaminský J
Phys Chem Chem Phys; 2016 Jan; 18(3):2130-42. PubMed ID: 26689801
[TBL] [Abstract][Full Text] [Related]
18. Circular dichroism and optical rotation of lactamide and 2-aminopropanol in aqueous solution.
Pikulska A; Hopmann KH; Bloino J; Pecul M
J Phys Chem B; 2013 May; 117(17):5136-47. PubMed ID: 23530529
[TBL] [Abstract][Full Text] [Related]
19. Vibrational mode frequencies of H4SiO4, D4SiO4, H6Si2O7, and H6Si3O9 in aqueous environment, obtained from ab initio molecular dynamics.
Spiekermann G; Steele-MacInnis M; Kowalski PM; Schmidt C; Jahn S
J Chem Phys; 2012 Oct; 137(16):164506. PubMed ID: 23126729
[TBL] [Abstract][Full Text] [Related]
20. Vibrational Raman optical activity of 1-phenylethanol and 1-phenylethylamine: revisiting old friends.
Kapitán J; Johannessen C; Bour P; Hecht L; Barron LD
Chirality; 2009; 21 Suppl 1():E4-12. PubMed ID: 19544353
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]