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Journal Abstract Search

210 related items for PubMed ID: 19845329

  • 21. Pseudo-Jahn-Teller origin of the low barrier hydrogen bond in N(2)H(7) (+).
    García-Fernández P, García-Canales L, García-Lastra JM, Junquera J, Moreno M, Aramburu JA.
    J Chem Phys; 2008 Sep 28; 129(12):124313. PubMed ID: 19045029
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  • 22. Ab initio study of the Br(2P)-HBr van der Waals complex.
    Toboła R, Chałasiński G, Kłos J, Szcześniak MM.
    J Chem Phys; 2009 May 14; 130(18):184304. PubMed ID: 19449918
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  • 23. A systematic density functional study of the zero-field splitting in Mn(II) coordination compounds.
    Zein S, Duboc C, Lubitz W, Neese F.
    Inorg Chem; 2008 Jan 07; 47(1):134-42. PubMed ID: 18072763
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  • 24. Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory.
    Pierloot K, Vancoillie S.
    J Chem Phys; 2008 Jan 21; 128(3):034104. PubMed ID: 18205485
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  • 28. Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexes.
    Sundararajan M, Ganyushin D, Ye S, Neese F.
    Dalton Trans; 2009 Aug 14; (30):6021-36. PubMed ID: 19623403
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  • 32. Photoionization-induced dynamics of ammonia: ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation.
    Viel A, Eisfeld W, Neumann S, Domcke W, Manthe U.
    J Chem Phys; 2006 Jun 07; 124(21):214306. PubMed ID: 16774406
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  • 34. Diradicals, antiaromaticity, and the pseudo-Jahn-Teller effect: electronic and rovibronic structures of the cyclopentadienyl cation.
    Wörner HJ, Merkt F.
    J Chem Phys; 2007 Jul 21; 127(3):034303. PubMed ID: 17655439
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  • 35. Relative energy of the high-(5T2g) and low-(1A1g) spin states of [Fe(H2O)6]2+, [Fe(NH3)6]2+, and [Fe(bpy)3]2+: CASPT2 versus density functional theory.
    Pierloot K, Vancoillie S.
    J Chem Phys; 2006 Sep 28; 125(12):124303. PubMed ID: 17014170
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  • 40. Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab Initio Studies of Zero-Field Splittings.
    Stavretis SE, Atanasov M, Podlesnyak AA, Hunter SC, Neese F, Xue ZL.
    Inorg Chem; 2015 Oct 19; 54(20):9790-801. PubMed ID: 26428688
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