These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
107 related articles for article (PubMed ID: 26606353)
1. Atomic Velocity Projection Method: A New Analysis Method for Vibrational Spectra in Terms of Internal Coordinates for a Better Understanding of Zeolite Nanogrowth. Van Houteghem M; Verstraelen T; Van Neck D; Kirschhock C; A Martens J; Waroquier M; Van Speybroeck V J Chem Theory Comput; 2011 Apr; 7(4):1045-61. PubMed ID: 26606353 [TBL] [Abstract][Full Text] [Related]
2. Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations. Mathias G; Baer MD J Chem Theory Comput; 2011 Jul; 7(7):2028-39. PubMed ID: 26606474 [TBL] [Abstract][Full Text] [Related]
3. Vibrational spectra from atomic fluctuations in dynamics simulations. I. Theory, limitations, and a sample application. Schmitz M; Tavan P J Chem Phys; 2004 Dec; 121(24):12233-46. PubMed ID: 15606241 [TBL] [Abstract][Full Text] [Related]
4. Vibrational energy distribution analysis (VEDA): scopes and limitations. Jamróz MH Spectrochim Acta A Mol Biomol Spectrosc; 2013 Oct; 114():220-30. PubMed ID: 23778167 [TBL] [Abstract][Full Text] [Related]
5. 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]
6. 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]
7. 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]
8. Internal coordinate density of state from molecular dynamics simulation. Lai PK; Lin ST J Comput Chem; 2015 Mar; 36(8):507-17. PubMed ID: 25565300 [TBL] [Abstract][Full Text] [Related]
10. First-principle calculation of reduced masses in vibrational analysis using generalized internal coordinates: some crucial aspects and examples. Stare J J Chem Inf Model; 2007; 47(3):840-50. PubMed ID: 17487962 [TBL] [Abstract][Full Text] [Related]
11. 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]
12. 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]
13. 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]
14. 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]
15. A comparative study of molecular dynamics in Cartesian and in internal coordinates: dynamical instability in the latter caused by nonlinearity of the equations of motion. Lee SH; Palmo K; Krimm S J Comput Chem; 2007 Apr; 28(6):1107-18. PubMed ID: 17279495 [TBL] [Abstract][Full Text] [Related]
16. Constructing Periodic Phase Space Orbits from ab Initio Molecular Dynamics Trajectories to Analyze Vibrational Spectra: Case Study of the Zundel (H5O2(+)) Cation. Dietrick SM; Iyengar SS J Chem Theory Comput; 2012 Dec; 8(12):4876-90. PubMed ID: 26593181 [TBL] [Abstract][Full Text] [Related]
17. Vibrational spectra, ab initio/DFT electronic structure calculations, and normal coordinate analysis of 2-bromo-5-fluorobenzaldehyde. Hiremath CS; Sundius T Spectrochim Acta A Mol Biomol Spectrosc; 2009 Dec; 74(5):1260-7. PubMed ID: 19864179 [TBL] [Abstract][Full Text] [Related]
18. General internal coordinate gradient vectors and the vibrational kinetic energy operator of centrally-connected penta-atomic systems. Part I. Manson SA; Law MM Phys Chem Chem Phys; 2006 Jun; 8(24):2848-54. PubMed ID: 16775640 [TBL] [Abstract][Full Text] [Related]
19. Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: the vertical transition approximation. D'Alessandro M; Aschi M; Mazzuca C; Palleschi A; Amadei A J Chem Phys; 2013 Sep; 139(11):114102. PubMed ID: 24070274 [TBL] [Abstract][Full Text] [Related]
20. Automatic differentiation method for numerical construction of the rotational-vibrational Hamiltonian as a power series in the curvilinear internal coordinates using the Eckart frame. Yachmenev A; Yurchenko SN J Chem Phys; 2015 Jul; 143(1):014105. PubMed ID: 26156463 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]