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Journal Abstract Search

502 related items for PubMed ID: 19009592

  • 1. On the nature of the pi --> pi* ionic excited states: the V state of ethene as a prototype.
    Angeli C.
    J Comput Chem; 2009 Jun; 30(8):1319-33. PubMed ID: 19009592
    [Abstract] [Full Text] [Related]

  • 2. A computational strategy for geometry optimization of ionic and covalent excited states, applied to butadiene and hexatriene.
    Boggio-Pasqua M, Bearpark MJ, Klene M, Robb MA.
    J Chem Phys; 2004 May 01; 120(17):7849-60. PubMed ID: 15267700
    [Abstract] [Full Text] [Related]

  • 3. Ab initio calculation of the electronic structures of the (7)Sigma+ ground and A (7)Pi and a (5)Sigma+ excited states of MnH.
    Tomonari M, Nagashima U, Hirano T.
    J Chem Phys; 2009 Apr 21; 130(15):154105. PubMed ID: 19388734
    [Abstract] [Full Text] [Related]

  • 4. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.
    Koch DM, Peslherbe GH.
    J Phys Chem B; 2008 Jan 17; 112(2):636-49. PubMed ID: 18183959
    [Abstract] [Full Text] [Related]

  • 5. Ab initio n-electron valence state perturbation theory study of the adiabatic transitions in carbonyl molecules: formaldehyde, acetaldehyde, and acetone.
    Angeli C, Borini S, Ferrighi L, Cimiraglia R.
    J Chem Phys; 2005 Mar 15; 122(11):114304. PubMed ID: 15836212
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  • 10. High-resolution millimeter wave spectroscopy and multichannel quantum defect theory of the hyperfine structure in high Rydberg states of molecular hydrogen H2.
    Osterwalder A, Wüest A, Merkt F, Jungen Ch.
    J Chem Phys; 2004 Dec 15; 121(23):11810-38. PubMed ID: 15634145
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  • 11. Ultraviolet photodissociation dynamics of 2-methyl, 3-furanthiol: tuning pi-conjugation in sulfur substituted heterocycles.
    Oliver TA, King GA, Nix MG, Ashfold MN.
    J Phys Chem A; 2010 Jan 28; 114(3):1338-46. PubMed ID: 19705816
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  • 12. Ab initio excited state properties and dynamics of a prototype sigma-bridged-donor-acceptor molecule.
    Tapavicza E, Tavernelli I, Rothlisberger U.
    J Phys Chem A; 2009 Sep 03; 113(35):9595-602. PubMed ID: 19663389
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  • 13. Ab initio study of the mechanism for photoinduced Yl-oxygen exchange in uranyl(VI) in acidic aqueous solution.
    Réal F, Vallet V, Wahlgren U, Grenthe I.
    J Am Chem Soc; 2008 Sep 03; 130(35):11742-51. PubMed ID: 18686948
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  • 14. Pi sigma* excited states in molecular photochemistry.
    Ashfold MN, King GA, Murdock D, Nix MG, Oliver TA, Sage AG.
    Phys Chem Chem Phys; 2010 Feb 14; 12(6):1218-38. PubMed ID: 20119599
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  • 15. Enhanced Access to the Dark Triplet States of (7)Li(2) through New Singlet-Triplet A(1)Sigma(+)(u) approximately b(3)Pi(u) Perturbation Window Levels: Perturbation-Facilitated Optical-Optical Double Resonance Study of the 2(3)Sigma(+)(g) State.
    Lazarov G, Lyyra AM, Li L.
    J Mol Spectrosc; 2001 Jan 14; 205(1):73-80. PubMed ID: 11148109
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  • 16. An interpretation of the anomalous (1)Pi vibronic structure in the far-UV spectrum of CO.
    Lefebvre-Brion H, Liebermann HP, Vázquez GJ.
    J Chem Phys; 2010 Jan 14; 132(2):024311. PubMed ID: 20095678
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  • 17. Quantum chemical study and experimental observation of a new band system of C(2), e 3Pi(g)-c 3Sigma(u)+.
    Nakajima M, Joester JA, Page NI, Reilly NJ, Bacskay GB, Schmidt TW, Kable SH.
    J Chem Phys; 2009 Jul 28; 131(4):044301. PubMed ID: 19655861
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  • 18. Theoretical study on the electronic states of NaLi.
    Petsalakis ID, Tzeli D, Theodorakopoulos G.
    J Chem Phys; 2008 Aug 07; 129(5):054306. PubMed ID: 18698899
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  • 19. Potential energy curves for the (1)Sigma(+) and (1,3)Pi states of CO.
    Vázquez GJ, Amero JM, Liebermann HP, Lefebvre-Brion H.
    J Phys Chem A; 2009 Nov 26; 113(47):13395-401. PubMed ID: 19757842
    [Abstract] [Full Text] [Related]

  • 20. Revisiting Mulliken's concepts about Rydberg states and Rydberg-valence interactions from large-scale Ab initio calculations on the acetylene molecule.
    Laruelle F, Boyé-Péronne S, Gauyacq D, Liévin J.
    J Phys Chem A; 2009 Nov 26; 113(47):13210-20. PubMed ID: 19639976
    [Abstract] [Full Text] [Related]

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