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527 related items for PubMed ID: 17997539

  • 1. Ab initio calculations on low-energy conformers of alpha-cyclodextrin.
    Anconi CP, Nascimento CS, Fedoce-Lopes J, Dos Santos HF, De Almeida WB.
    J Phys Chem A; 2007 Dec 06; 111(48):12127-35. PubMed ID: 17997539
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  • 2. Hartree-Fock and density functional theory study of alpha-cyclodextrin conformers.
    Jiménez V, Alderete JB.
    J Phys Chem A; 2008 Jan 31; 112(4):678-85. PubMed ID: 18177023
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  • 3. The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations.
    Vincent MA, Hillier IH, Morgado CA, Burton NA, Shan X.
    J Chem Phys; 2008 Jan 28; 128(4):044313. PubMed ID: 18247955
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  • 4. Structure and IR spectrum of phenylalanyl-glycyl-glycine tripetide in the gas-phase: IR/UV experiments, ab initio quantum chemical calculations, and molecular dynamic simulations.
    Reha D, Valdés H, Vondrásek J, Hobza P, Abu-Riziq A, Crews B, de Vries MS.
    Chemistry; 2005 Nov 18; 11(23):6803-17. PubMed ID: 16092140
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  • 6. Dynamics of flexible cycloalkanes. Ab initio and DFT study of the conformational energy hypersurface of cyclononane.
    Suvire FD, Santagata LN, Bombasaro JA, Enriz RD.
    J Comput Chem; 2006 Jan 30; 27(2):188-202. PubMed ID: 16323160
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  • 7. Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory.
    Perczel A, Farkas O, Jákli I, Topol IA, Csizmadia IG.
    J Comput Chem; 2003 Jul 15; 24(9):1026-42. PubMed ID: 12759903
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  • 10. Molecular structure and conformational composition of 1,3-dihydroxyacetone studied by combined analysis of gas-phase electron diffraction data, rotational constants, and results of theoretical calculations. Ideal gas thermodynamic properties of 1,3-dihydroxyacetone.
    Dorofeeva OV, Vogt N, Vogt J, Popik MV, Rykov AN, Vilkov LV.
    J Phys Chem A; 2007 Jul 19; 111(28):6434-42. PubMed ID: 17595068
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  • 11. Structure of isolated tryptophyl-glycine dipeptide and tryptophyl-glycyl-glycine tripeptide: ab initio SCC-DFTB-D molecular dynamics simulations and high-level correlated ab initio quantum chemical calculations.
    Valdés H, Reha D, Hobza P.
    J Phys Chem B; 2006 Mar 30; 110(12):6385-96. PubMed ID: 16553458
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  • 12. Polyglycine conformational analysis: calculated vs experimental gas-phase basicities and proton affinities.
    Chung-Phillips A.
    J Phys Chem A; 2005 Jul 07; 109(26):5917-32. PubMed ID: 16833926
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  • 13. 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 28; 110(38):11136-44. PubMed ID: 16986848
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  • 14. Theoretical studies on hydrogen bonding, NMR chemical shifts and electron density topography in alpha, beta and gamma-cyclodextrin conformers.
    Pinjari RV, Joshi KA, Gejji SP.
    J Phys Chem A; 2007 Dec 27; 111(51):13583-9. PubMed ID: 18052135
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  • 15. Ab-initio and density functional study of L- and D-forms of alanine and serine in gas phase and bulk aqueous medium.
    Upadhyay DM, Rai AK, Rai DK, Singh AN, Kumar A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Apr 27; 66(4-5):909-18. PubMed ID: 16872882
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  • 16. 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 27; 67(5):1421-9. PubMed ID: 17150406
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  • 17. Matrix-isolation study and ab initio calculations of the structure and spectra of hydroxyacetone.
    Sharma A, Reva I, Fausto R.
    J Phys Chem A; 2008 Jul 03; 112(26):5935-46. PubMed ID: 18537231
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  • 19. FT-IR, NIR-FT-Raman and gas phase infrared spectra of 3-aminoacetophenone by density functional theory and ab initio Hartree-Fock calculations.
    Subramanian MK, Anbarasan PM, Ilangovan V, Babu SM.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Nov 01; 71(1):59-67. PubMed ID: 18178129
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  • 20. Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptide.
    Valdés H, Klusák V, Pitonák M, Exner O, Starý I, Hobza P, Rulísek L.
    J Comput Chem; 2008 Apr 30; 29(6):861-70. PubMed ID: 17963233
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