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.
387 related articles for article (PubMed ID: 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; 116(17):4417-25. PubMed ID: 22483009 [TBL] [Abstract][Full Text] [Related]
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; 33(30):2380-7. PubMed ID: 22815183 [TBL] [Abstract][Full Text] [Related]
3. 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; 116(8):1939-49. PubMed ID: 22276555 [TBL] [Abstract][Full Text] [Related]
4. 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]
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; 130(7):074505. PubMed ID: 19239300 [TBL] [Abstract][Full Text] [Related]
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; 109(31):6974-84. PubMed ID: 16834057 [TBL] [Abstract][Full Text] [Related]
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; 111(31):7374-81. PubMed ID: 17500546 [TBL] [Abstract][Full Text] [Related]
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. PubMed ID: 21598273 [TBL] [Abstract][Full Text] [Related]
10. Assessment of the performance of density-functional methods for calculations on iron porphyrins and related compounds. Liao MS; Watts JD; Huang MJ J Comput Chem; 2006 Oct; 27(13):1577-92. PubMed ID: 16868988 [TBL] [Abstract][Full Text] [Related]
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; 122(16):164306. PubMed ID: 15945683 [TBL] [Abstract][Full Text] [Related]
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. PubMed ID: 17049910 [TBL] [Abstract][Full Text] [Related]
13. Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability. Suponitsky KY; Tafur S; Masunov AE J Chem Phys; 2008 Jul; 129(4):044109. PubMed ID: 18681636 [TBL] [Abstract][Full Text] [Related]
14. An evaluation of scaling factors for multiparameter scaling procedures based on DFT force fields. Borowski P J Phys Chem A; 2012 Apr; 116(15):3866-80. PubMed ID: 22372987 [TBL] [Abstract][Full Text] [Related]
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; Bour P J Chem Phys; 2007 Jun; 126(22):224513. PubMed ID: 17581069 [TBL] [Abstract][Full Text] [Related]
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; 129(17):174702. PubMed ID: 19045365 [TBL] [Abstract][Full Text] [Related]
17. Semiempirical hybrid density functional with perturbative second-order correlation. Grimme S J Chem Phys; 2006 Jan; 124(3):034108. PubMed ID: 16438568 [TBL] [Abstract][Full Text] [Related]
18. Rapid anharmonic vibrational corrections derived from partial Hessian analysis. Hanson-Heine MW; George MW; Besley NA J Chem Phys; 2012 Jun; 136(22):224102. PubMed ID: 22713031 [TBL] [Abstract][Full Text] [Related]
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; 113(30):8607-14. PubMed ID: 19572689 [TBL] [Abstract][Full Text] [Related]
20. Density functional theory study on the structure and vibrational frequencies of glycylglycine. Zhao B; Wang C; Zhao S; Qin M; Zhou Z; Sun Y Spectrochim Acta A Mol Biomol Spectrosc; 2008 Jul; 70(2):301-6. PubMed ID: 17919969 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]