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Similar articles for PubMed (Select 22483009)

1.

Investigating the calculation of anharmonic vibrational frequencies using force fields derived from density functional theory.

Hanson-Heine MW, George MW, Besley NA.

J Phys Chem A. 2012 May 3;116(17):4417-25. doi: 10.1021/jp301670f. Epub 2012 Apr 19.

PMID:
22483009
2.

Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets.

Laury ML, Carlson MJ, Wilson AK.

J Comput Chem. 2012 Nov 15;33(30):2380-7. doi: 10.1002/jcc.23073. Epub 2012 Jul 19.

PMID:
22815183
4.

Anharmonic vibrational frequency shifts upon interaction of phenol+ with the open shell ligand O2. The performance of DFT methods versus MP2.

Kocevski V, Pejov L.

J Phys Chem A. 2012 Mar 1;116(8):1939-49. doi: 10.1021/jp209801s. Epub 2012 Feb 15.

PMID:
22276555
5.

Periodic density functional theory and local-MP2 study of the librational modes of Ice XI.

Erba A, Casassa S, Dovesi R, Maschio L, Pisani C.

J Chem Phys. 2009 Feb 21;130(7):074505. doi: 10.1063/1.3076921.

PMID:
19239300
6.

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 11;109(31):6974-84.

PMID:
16834057
7.

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 9;111(31):7374-81. Epub 2007 May 15.

PMID:
17500546
8.

Harmonic vibrational frequencies: scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets.

Laury ML, Boesch SE, Haken I, Sinha P, Wheeler RA, Wilson AK.

J Comput Chem. 2011 Aug;32(11):2339-47. doi: 10.1002/jcc.21811. Epub 2011 May 19.

PMID:
21598273
9.

Estimation, computation, and experimental correction of molecular zero-point vibrational energies.

Csonka GI, Ruzsinszky A, Perdew JP.

J Phys Chem A. 2005 Aug 4;109(30):6779-89.

PMID:
16834032
10.
11.

Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches.

Ramírez-Solís A, Poteau R, Vela A, Daudey JP.

J Chem Phys. 2005 Apr 22;122(16):164306.

PMID:
15945683
12.

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. Epub 2006 Sep 10.

PMID:
17049910
13.

Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability.

Suponitsky KY, Tafur S, Masunov AE.

J Chem Phys. 2008 Jul 28;129(4):044109. doi: 10.1063/1.2936121.

PMID:
18681636
14.

An evaluation of scaling factors for multiparameter scaling procedures based on DFT force fields.

Borowski P.

J Phys Chem A. 2012 Apr 19;116(15):3866-80. doi: 10.1021/jp212201f. Epub 2012 Mar 20.

PMID:
22372987
15.

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 Jr, Bour P.

J Chem Phys. 2007 Jun 14;126(22):224513.

PMID:
17581069
16.

Density-functional theory study of vibrational relaxation of CO stretching excitation on Si(100).

Sakong S, Kratzer P, Han X, Lass K, Weingart O, Hasselbrink E.

J Chem Phys. 2008 Nov 7;129(17):174702. doi: 10.1063/1.2993254.

PMID:
19045365
17.
18.

Rapid anharmonic vibrational corrections derived from partial Hessian analysis.

Hanson-Heine MW, George MW, Besley NA.

J Chem Phys. 2012 Jun 14;136(22):224102. doi: 10.1063/1.4727853.

PMID:
22713031
19.

Performance of density functional theory for 3d transition metal-containing complexes: utilization of the correlation consistent basis sets.

Tekarli SM, Drummond ML, Williams TG, Cundari TR, Wilson AK.

J Phys Chem A. 2009 Jul 30;113(30):8607-14. doi: 10.1021/jp811503v.

PMID:
19572689
20.

Density functional theory study of vibrational spectra of acridine and phenazine.

Fu A, Du D, Zhou Z.

Spectrochim Acta A Mol Biomol Spectrosc. 2003 Jan 15;59(2):245-53.

PMID:
12685897
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