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Journal Abstract Search

716 related items for PubMed ID: 18465862

  • 1. A unified perspective on the hydrogen atom transfer and proton-coupled electron transfer mechanisms in terms of topographic features of the ground and excited potential energy surfaces as exemplified by the reaction between phenol and radicals.
    Tishchenko O, Truhlar DG, Ceulemans A, Nguyen MT.
    J Am Chem Soc; 2008 Jun 04; 130(22):7000-10. PubMed ID: 18465862
    [Abstract] [Full Text] [Related]

  • 2. Proton-coupled electron transfer versus hydrogen atom transfer: generation of charge-localized diabatic states.
    Sirjoosingh A, Hammes-Schiffer S.
    J Phys Chem A; 2011 Mar 24; 115(11):2367-77. PubMed ID: 21351757
    [Abstract] [Full Text] [Related]

  • 3. The curvature of the conical intersection seam: an approximate second-order analysis.
    Paterson MJ, Bearpark MJ, Robb MA, Blancafort L.
    J Chem Phys; 2004 Dec 15; 121(23):11562-71. PubMed ID: 15634121
    [Abstract] [Full Text] [Related]

  • 4. Mechanism of an Exceptional Class of photostabilizers: a seam of conical intersection parallel to excited state intramolecular proton transfer (ESIPT) in o-hydroxyphenyl-(1,3,5)-triazine.
    Paterson MJ, Robb MA, Blancafort L, DeBellis AD.
    J Phys Chem A; 2005 Aug 25; 109(33):7527-37. PubMed ID: 16834122
    [Abstract] [Full Text] [Related]

  • 5. An extended conical intersection seam associated with a manifold of decay paths: excited-state intramolecular proton transfer in O-hydroxybenzaldehyde.
    Migani A, Blancafort L, Robb MA, DeBellis AD.
    J Am Chem Soc; 2008 Jun 04; 130(22):6932-3. PubMed ID: 18473460
    [Abstract] [Full Text] [Related]

  • 6. Towards a highly efficient theoretical treatment of Jahn-Teller effects in molecular spectra: the 1 2A and 2 2A electronic states of the ethoxy radical.
    Young RA, Yarkony DR.
    J Chem Phys; 2006 Dec 21; 125(23):234301. PubMed ID: 17190552
    [Abstract] [Full Text] [Related]

  • 7. On the connectivity of seams of conical intersection: seam curvature.
    Yarkony DR.
    J Chem Phys; 2005 Nov 22; 123(20):204101. PubMed ID: 16351234
    [Abstract] [Full Text] [Related]

  • 8. The photochemistry of formaldehyde: internal conversion and molecular dissociation in a single step?
    Araujo M, Lasorne B, Bearpark MJ, Robb MA.
    J Phys Chem A; 2008 Aug 21; 112(33):7489-91. PubMed ID: 18652435
    [Abstract] [Full Text] [Related]

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  • 10. Interaction between LiH molecule and Li atom from state-of-the-art electronic structure calculations.
    Skomorowski W, Pawłowski F, Korona T, Moszynski R, Żuchowski PS, Hutson JM.
    J Chem Phys; 2011 Mar 21; 134(11):114109. PubMed ID: 21428609
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  • 12. Ab initio molecular dynamics of excited-state intramolecular proton transfer around a three-state conical intersection in malonaldehyde.
    Coe JD, Martínez TJ.
    J Phys Chem A; 2006 Jan 19; 110(2):618-30. PubMed ID: 16405334
    [Abstract] [Full Text] [Related]

  • 13. Photophysics of intramolecularly hydrogen-bonded aromatic systems: ab initio exploration of the excited-state deactivation mechanisms of salicylic acid.
    Sobolewski AL, Domcke W.
    Phys Chem Chem Phys; 2006 Aug 07; 8(29):3410-7. PubMed ID: 16855719
    [Abstract] [Full Text] [Related]

  • 14. Mechanism of the hydrogen transfer from the OH group to oxygen-centered radicals: proton-coupled electron-transfer versus radical hydrogen abstraction.
    Olivella S, Anglada JM, Solé A, Bofill JM.
    Chemistry; 2004 Jul 19; 10(14):3404-10. PubMed ID: 15252786
    [Abstract] [Full Text] [Related]

  • 15. A multireference configuration interaction investigation of the excited-state energy surfaces of fluoroethylene (C2H3F).
    Barbatti M, Aquino AJ, Lischka H.
    J Phys Chem A; 2005 Jun 16; 109(23):5168-75. PubMed ID: 16833872
    [Abstract] [Full Text] [Related]

  • 16. Beyond the van der Lugt/Oosterhoff model: when the conical intersection seam and the S1 minimum energy path do not cross.
    Nenov A, Kölle P, Robb MA, de Vivie-Riedle R.
    J Org Chem; 2010 Jan 01; 75(1):123-9. PubMed ID: 19954144
    [Abstract] [Full Text] [Related]

  • 17. Theoretical studies on the photochemical reaction mechanisms of o-xylylene. Effects of phenyl group for electrocyclic reaction mechanism.
    Sakai S, Yamada T.
    Phys Chem Chem Phys; 2008 Jul 14; 10(26):3861-6. PubMed ID: 18688384
    [Abstract] [Full Text] [Related]

  • 18. Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl.
    Sharma AR, Braams BJ, Carter S, Shepler BC, Bowman JM.
    J Chem Phys; 2009 May 07; 130(17):174301. PubMed ID: 19425770
    [Abstract] [Full Text] [Related]

  • 19. Kinetic effects of hydrogen bonds on proton-coupled electron transfer from phenols.
    Sjödin M, Irebo T, Utas JE, Lind J, Merényi G, Akermark B, Hammarström L.
    J Am Chem Soc; 2006 Oct 11; 128(40):13076-83. PubMed ID: 17017787
    [Abstract] [Full Text] [Related]

  • 20. On the extent and connectivity of conical intersection seams and the effects of three-state intersections.
    Coe JD, Ong MT, Levine BG, Martínez TJ.
    J Phys Chem A; 2008 Dec 11; 112(49):12559-67. PubMed ID: 19012385
    [Abstract] [Full Text] [Related]

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