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Journal Abstract Search

934 related items for PubMed ID: 21888438

  • 21.
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  • 22. Ab initio potential energy surfaces for NH((3)sigma(-))-NH((3)sigma(-)) with analytical long range.
    Janssen LM, Groenenboom GC, van der Avoird A, Zuchowski PS, Podeszwa R.
    J Chem Phys; 2009 Dec 14; 131(22):224314. PubMed ID: 20001043
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  • 23. Dissociative dynamics of spin-triplet and spin-singlet O2 on Ag(100).
    Alducin M, Busnengo HF, Díez Muiño R.
    J Chem Phys; 2008 Dec 14; 129(22):224702. PubMed ID: 19071934
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  • 24. Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling.
    Ludwig J, Vlachos DG.
    J Chem Phys; 2007 Oct 21; 127(15):154716. PubMed ID: 17949200
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  • 28. High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formation of nickel carbide (NiC) and its cation (NiC+).
    Lau KC, Chang YC, Shi X, Ng CY.
    J Chem Phys; 2010 Sep 21; 133(11):114304. PubMed ID: 20866136
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  • 30. Development of generalized potential-energy surfaces using many-body expansions, neural networks, and moiety energy approximations.
    Malshe M, Narulkar R, Raff LM, Hagan M, Bukkapatnam S, Agrawal PM, Komanduri R.
    J Chem Phys; 2009 May 14; 130(18):184102. PubMed ID: 19449903
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  • 31. Ab initio calculations for the Zn 2s and 2p core level binding energies in Zn oxo compounds and ZnO.
    Rössler N, Kotsis K, Staemmler V.
    Phys Chem Chem Phys; 2006 Feb 14; 8(6):697-706. PubMed ID: 16482309
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  • 35. Exact quantum scattering study of the Ne+H(2) (+) reaction on a new ab initio potential energy surface.
    Lv SJ, Zhang PY, Han KL, He GZ.
    J Chem Phys; 2010 Jan 07; 132(1):014303. PubMed ID: 20078157
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  • 37. Experimental and theoretical investigations of the inelastic and reactive scattering dynamics of O(3p) + D2.
    Garton DJ, Brunsvold AL, Minton TK, Troya D, Maiti B, Schatz GC.
    J Phys Chem A; 2006 Feb 02; 110(4):1327-41. PubMed ID: 16435793
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  • 38. State-to-state reaction probabilities for the H+O2(v,j)-->O+OH(v',j') reaction on three potential energy surfaces.
    Hankel M, Smith SC, Meijer AJ.
    J Chem Phys; 2007 Aug 14; 127(6):064316. PubMed ID: 17705605
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  • 40. Accurate ab initio intermolecular potential energy surface for the quintet state of the O2(3Sigma(g)-)-O2(3Sigma(g)-) dimer.
    Bartolomei M, Carmona-Novillo E, Hernández MI, Campos-Martínez J, Hernandez-Lamoneda R.
    J Chem Phys; 2008 Jun 07; 128(21):214304. PubMed ID: 18537419
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