351 related articles for article (PubMed ID: 16223290)
1. Torsional potential of 4,4'-bipyridine: ab initio analysis of dispersion and vibrational effects.
Pérez-Jiménez AJ; Sancho-García JC; Pérez-Jordá JM
J Chem Phys; 2005 Oct; 123(13):134309. PubMed ID: 16223290
[TBL] [Abstract][Full Text] [Related]
2. The extremely flat torsional potential energy surface of oxalyl chloride.
Kim S; Wheeler SE; Deyonker NJ; Schaefer HF
J Chem Phys; 2005 Jun; 122(23):234313. PubMed ID: 16008447
[TBL] [Abstract][Full Text] [Related]
3. Conformational stability, structural parameters and vibrational assignment from variable temperature infrared spectra of krypton solutions and ab initio calculations of ethylisothiocyanate.
Durig JR; Zheng C
Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov; 68(3):783-95. PubMed ID: 17433767
[TBL] [Abstract][Full Text] [Related]
4. Conformational stability of cyclobutanol from temperature dependent infrared spectra of xenon solutions, r0 structural parameters, ab initio calculations and vibrational assignment.
Durig JR; Ganguly A; El Defrawy AM; Gounev TK; Guirgis GA
Spectrochim Acta A Mol Biomol Spectrosc; 2008 Dec; 71(4):1379-89. PubMed ID: 18602334
[TBL] [Abstract][Full Text] [Related]
5. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
Pai CC; Li AH; Chao SD
J Phys Chem A; 2007 Nov; 111(46):11922-9. PubMed ID: 17963367
[TBL] [Abstract][Full Text] [Related]
6. Conformational stabilities of 1,1-dicyclopropylethene determined from variable-temperature infrared spectra of xenon solutions and ab initio calculations.
Durig JR; Zheng C; Guirgis GA; Wurrey CJ
J Phys Chem A; 2005 Mar; 109(8):1650-61. PubMed ID: 16833490
[TBL] [Abstract][Full Text] [Related]
7. Conformational stability from rare gas solutions, r0 structural parameters, barriers to internal rotation, and ab initio calculations for vinyl silyl fluoride.
Nashed YE; Qtaitat MA; Zheng C; Zhou X; Guirgis GA; Sullivan JF; Durig JR
J Phys Chem A; 2009 Feb; 113(8):1653-62. PubMed ID: 19199671
[TBL] [Abstract][Full Text] [Related]
8. Conformational stability from temperature-dependent fourier transform infrared spectra of noble gas solutions, r0 structural parameters, and barriers to internal rotation for ethylamine.
Durig JR; Zheng C; Gounev TK; Herrebout WA; van der Veken BJ
J Phys Chem A; 2006 May; 110(17):5674-84. PubMed ID: 16640362
[TBL] [Abstract][Full Text] [Related]
9. Conformational structure of gaseous 3-chloropropanoyl chloride by electron diffraction, normal coordinate analysis, and ab initio molecular orbital, and density functional theory calculations.
Johansen TH; Hagen K
J Phys Chem A; 2006 Sep; 110(38):11136-44. PubMed ID: 16986848
[TBL] [Abstract][Full Text] [Related]
10. Conformational studies of cyclopropylmethyl isothiocyanate from temperature-dependent FT-IR spectra of rare gas solutions and ab initio calculations.
Zheng C; Guirgis GA; Herrebout WA; van der Veken BJ; Wurrey CJ; Durig JR
J Phys Chem A; 2006 Jul; 110(29):9057-70. PubMed ID: 16854016
[TBL] [Abstract][Full Text] [Related]
11. Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization.
de Jong GT; Solà M; Visscher L; Bickelhaupt FM
J Chem Phys; 2004 Nov; 121(20):9982-92. PubMed ID: 15549873
[TBL] [Abstract][Full Text] [Related]
12. Ab initio conformational analysis of nucleic acid components: intrinsic energetic contributions to nucleic acid structure and dynamics.
Foloppe N; Nilsson L; MacKerell AD
Biopolymers; 2001-2002; 61(1):61-76. PubMed ID: 11891629
[TBL] [Abstract][Full Text] [Related]
13. Theoretical study of pyridine and 4,4'-bipyridine adsorption on the lewis acid sites of alumina surfaces based on ab initio and density functional cluster calculations.
Kassab E; Castellà-Ventura M
J Phys Chem B; 2005 Jul; 109(28):13716-28. PubMed ID: 16852719
[TBL] [Abstract][Full Text] [Related]
14. Conformations of allyl amine: theory vs experiment.
Galabov B; Kim S; Xie Y; Schaefer HF; Leininger ML; Durig JR
J Phys Chem A; 2008 Mar; 112(10):2120-4. PubMed ID: 18247513
[TBL] [Abstract][Full Text] [Related]
15. An ab initio and DFT study of structure and vibrational spectra of disiloxane H3SiOSiH3 conformers. Comparison to experimental data.
Carteret C; Labrosse A; Assfeld X
Spectrochim Acta A Mol Biomol Spectrosc; 2007 Aug; 67(5):1421-9. PubMed ID: 17150406
[TBL] [Abstract][Full Text] [Related]
16. Vibrational spectrum, ab initio calculation, conformational equilibria and torsional modes of 1,3-dibromopropane.
Nalewanski MS; Tambouret YP; Lentini ST; Stidham HD; Guirgis GA
Spectrochim Acta A Mol Biomol Spectrosc; 2005 May; 61(7):1547-57. PubMed ID: 15820889
[TBL] [Abstract][Full Text] [Related]
17. Quantitative prediction of gas-phase (15)N and (31)P nuclear magnetic shielding constants.
Prochnow E; Auer AA
J Chem Phys; 2010 Feb; 132(6):064109. PubMed ID: 20151735
[TBL] [Abstract][Full Text] [Related]
18. Well-balanced basis sets for second-order Møller-Plesset treatment of argon-aromatic molecule complexes.
Makarewicz J
J Chem Phys; 2004 Nov; 121(18):8755-68. PubMed ID: 15527339
[TBL] [Abstract][Full Text] [Related]
19. Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study.
De Jong GT; Geerke DP; Diefenbach A; Solà M; Bickelhaupt FM
J Comput Chem; 2005 Jul; 26(10):1006-20. PubMed ID: 15880815
[TBL] [Abstract][Full Text] [Related]
20. Ab initio determination of optical rotatory dispersion in the conformationally flexible molecule (R)-epichlorohydrin.
Tam MC; Crawford TD
J Phys Chem A; 2006 Feb; 110(6):2290-8. PubMed ID: 16466267
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]