287 related articles for article (PubMed ID: 20687643)
1. Transferability of anharmonic force fields in simulations of molecular vibrations.
Parchanský V; Bour P
J Chem Phys; 2010 Jul; 133(4):044117. PubMed ID: 20687643
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging.
Dracínský M; Kaminský J; Bour P
J Chem Phys; 2009 Mar; 130(9):094106. PubMed ID: 19275395
[TBL] [Abstract][Full Text] [Related]
4. Multiple anharmonic vibrational probes of sugar structure and dynamics.
Cai K; Wang J
J Phys Chem B; 2009 Feb; 113(6):1681-92. PubMed ID: 19152255
[TBL] [Abstract][Full Text] [Related]
5. Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation.
Barone V
J Chem Phys; 2004 Feb; 120(7):3059-65. PubMed ID: 15268458
[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. Comparison of the numerical stability of methods for anharmonic calculations of vibrational molecular energies.
Danecek P; Bour P
J Comput Chem; 2007 Jul; 28(10):1617-24. PubMed ID: 17340607
[TBL] [Abstract][Full Text] [Related]
8. 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]
9. Anharmonic analysis of the vibrational spectrum of ketene by density functional theory using second-order perturbative approach.
Gupta VP
Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jul; 67(3-4):870-6. PubMed ID: 17049910
[TBL] [Abstract][Full Text] [Related]
10. Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties.
Kongsted J; Christiansen O
J Chem Phys; 2006 Sep; 125(12):124108. PubMed ID: 17014167
[TBL] [Abstract][Full Text] [Related]
11. Vibrational anharmonicity and harmonic force fields for dichloromethane from quantum-chemical calculations.
McKean DC; Craig NC; Law MM
J Phys Chem A; 2008 Oct; 112(40):10006-16. PubMed ID: 18774789
[TBL] [Abstract][Full Text] [Related]
12. 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]
13. Ab initio study of spectroscopic constants and anharmonic force field of 74GeCl2.
Pang W; Wang M; Yang C; Zhang Y
J Chem Phys; 2007 May; 126(19):194301. PubMed ID: 17523798
[TBL] [Abstract][Full Text] [Related]
14. Anharmonic force fields of naphthalene-h8 and naphthalene-d8.
Cané E; Miani A; Trombetti A
J Phys Chem A; 2007 Aug; 111(33):8218-22. PubMed ID: 17672437
[TBL] [Abstract][Full Text] [Related]
15. Trans-1-chloro-2-fluoroethylene: microwave spectra and anharmonic force field.
Cazzoli G; Puzzarini C; Gambi A
J Chem Phys; 2004 Apr; 120(14):6495-501. PubMed ID: 15267539
[TBL] [Abstract][Full Text] [Related]
16. Scaled quantum chemical force fields for 1,1-difluorocyclopropane and the influence of vibrational anharmonicity.
McKean DC; Craig NC; Law MM
J Phys Chem A; 2008 Jul; 112(29):6760-71. PubMed ID: 18582021
[TBL] [Abstract][Full Text] [Related]
17. 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]
18. Vibrational coupled cluster theory.
Christiansen O
J Chem Phys; 2004 Feb; 120(5):2149-59. PubMed ID: 15268353
[TBL] [Abstract][Full Text] [Related]
19. A Fourier Transform Method for Generation of Anharmonic Vibrational Molecular Spectra.
Ivani I; Baumruk V; Bouř P
J Chem Theory Comput; 2010 Jul; 6(7):2095-102. PubMed ID: 26615937
[TBL] [Abstract][Full Text] [Related]
20. 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]
[Next] [New Search]