270 related articles for article (PubMed ID: 17176129)
1. Exploring the effect of anharmonicity of molecular vibrations on thermodynamic properties.
Njegic B; Gordon MS
J Chem Phys; 2006 Dec; 125(22):224102. PubMed ID: 17176129
[TBL] [Abstract][Full Text] [Related]
2. Vibrational spectroscopy of protonated imidazole and its complexes with water molecules: ab initio anharmonic calculations and experiments.
Adesokan AA; Chaban GM; Dopfer O; Gerber RB
J Phys Chem A; 2007 Aug; 111(31):7374-81. PubMed ID: 17500546
[TBL] [Abstract][Full Text] [Related]
3. Predicting accurate vibrational frequencies for highly anharmonic systems.
Njegic B; Gordon MS
J Chem Phys; 2008 Oct; 129(16):164107. PubMed ID: 19045247
[TBL] [Abstract][Full Text] [Related]
4. Vibrational spectroscopy of the G...C base pair: experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings.
Brauer B; Gerber RB; Kabelác M; Hobza P; Bakker JM; Abo Riziq AG; de Vries MS
J Phys Chem A; 2005 Aug; 109(31):6974-84. PubMed ID: 16834057
[TBL] [Abstract][Full Text] [Related]
5. Vibrational spectroscopy of (SO4(2-)).(H2O)n clusters, n=1-5: harmonic and anharmonic calculations and experiment.
Miller Y; Chaban GM; Zhou J; Asmis KR; Neumark DM; Gerber RB
J Chem Phys; 2007 Sep; 127(9):094305. PubMed ID: 17824737
[TBL] [Abstract][Full Text] [Related]
6. Anharmonic vibrational spectroscopy calculations for proton-bound amino acid dimers.
Adesokan AA; Gerber RB
J Phys Chem A; 2009 Mar; 113(10):1905-12. PubMed ID: 19061325
[TBL] [Abstract][Full Text] [Related]
7. Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm.
Benoit DM
J Chem Phys; 2006 Dec; 125(24):244110. PubMed ID: 17199343
[TBL] [Abstract][Full Text] [Related]
8. Anharmonic vibrational calculations modeling the raman spectra of intermediates in the photoactive yellow protein (PYP) photocycle.
Adesokan AA; Pan D; Fredj E; Mathies RA; Gerber RB
J Am Chem Soc; 2007 Apr; 129(15):4584-94. PubMed ID: 17378558
[TBL] [Abstract][Full Text] [Related]
9. Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules.
Rodriguez-Garcia V; Yagi K; Hirao K; Iwata S; Hirata S
J Chem Phys; 2006 Jul; 125(1):014109. PubMed ID: 16863289
[TBL] [Abstract][Full Text] [Related]
10. Ab initio vibrational calculations for H2SO4 and H2SO4 x H2O: spectroscopy and the nature of the anharmonic couplings.
Miller Y; Chaban GM; Gerber RB
J Phys Chem A; 2005 Jul; 109(29):6565-74. PubMed ID: 16834003
[TBL] [Abstract][Full Text] [Related]
11. Optimized coordinates for anharmonic vibrational structure theories.
Yagi K; Keçeli M; Hirata S
J Chem Phys; 2012 Nov; 137(20):204118. PubMed ID: 23205992
[TBL] [Abstract][Full Text] [Related]
12. On the number of significant mode-mode anharmonic couplings in vibrational calculations: Correlation-corrected vibrational self-consistent field treatment of di-, tri-, and tetrapeptides.
Pele L; Gerber RB
J Chem Phys; 2008 Apr; 128(16):165105. PubMed ID: 18447509
[TBL] [Abstract][Full Text] [Related]
13. Terahertz spectra and normal mode analysis of the crystalline VA class dipeptide nanotubes.
Zhang H; Siegrist K; Plusquellic DF; Gregurick SK
J Am Chem Soc; 2008 Dec; 130(52):17846-57. PubMed ID: 19055402
[TBL] [Abstract][Full Text] [Related]
14. Effect of model potential of adsorptive bond on the thermodynamic properties of adsorbed CO molecules on Ni(111) surface.
Shamkhali AN; Parsafar G
J Phys Chem B; 2006 Oct; 110(41):20435-44. PubMed ID: 17034228
[TBL] [Abstract][Full Text] [Related]
15. Vibrational anharmonicity of small gold and silver clusters using the VSCF method.
Mancera LA; Benoit DM
Phys Chem Chem Phys; 2016 Jan; 18(1):529-49. PubMed ID: 26619274
[TBL] [Abstract][Full Text] [Related]
16. Anharmonic overtone and combination states of glycine and two model peptides examined by vibrational self-consistent field theory.
Meng K; Wang J
Phys Chem Chem Phys; 2011 Feb; 13(6):2001-13. PubMed ID: 21173967
[TBL] [Abstract][Full Text] [Related]
17. First-principles theories for anharmonic lattice vibrations.
Hirata S; Keçeli M; Yagi K
J Chem Phys; 2010 Jul; 133(3):034109. PubMed ID: 20649310
[TBL] [Abstract][Full Text] [Related]
18. Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates.
Hanson-Heine MW
J Chem Phys; 2015 Oct; 143(16):164104. PubMed ID: 26520495
[TBL] [Abstract][Full Text] [Related]
19. Size-extensive vibrational self-consistent field method.
Keçeli M; Hirata S
J Chem Phys; 2011 Oct; 135(13):134108. PubMed ID: 21992283
[TBL] [Abstract][Full Text] [Related]
20. Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis.
Scribano Y; Lauvergnat DM; Benoit DM
J Chem Phys; 2010 Sep; 133(9):094103. PubMed ID: 20831311
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
