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Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.
J Chem Phys. 2009 Jul 7;131(1):014101. doi: 10.1063/1.3148892.
J Chem Phys. 2009.
PMID: 19586090
Free article.
Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers.
Kelkkanen AK, Lundqvist BI, Nørskov JK.
Kelkkanen AK, et al.
J Chem Phys. 2009 Jul 28;131(4):046102. doi: 10.1063/1.3193462.
J Chem Phys. 2009.
PMID: 19655929
Free article.
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Ab initio van der waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like.
Møgelhøj A, Kelkkanen AK, Wikfeldt KT, Schiøtz J, Mortensen JJ, Pettersson LG, Lundqvist BI, Jacobsen KW, Nilsson A, Nørskov JK.
Møgelhøj A, et al. Among authors: kelkkanen ak.
J Phys Chem B. 2011 Dec 8;115(48):14149-60. doi: 10.1021/jp2040345. Epub 2011 Aug 1.
J Phys Chem B. 2011.
PMID: 21806000
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A density functional for sparse matter.
Langreth DC, Lundqvist BI, Chakarova-Käck SD, Cooper VR, Dion M, Hyldgaard P, Kelkkanen A, Kleis J, Kong L, Li S, Moses PG, Murray E, Puzder A, Rydberg H, Schröder E, Thonhauser T.
Langreth DC, et al. Among authors: kelkkanen a.
J Phys Condens Matter. 2009 Feb 25;21(8):084203. doi: 10.1088/0953-8984/21/8/084203. Epub 2009 Jan 30.
J Phys Condens Matter. 2009.
PMID: 21817355
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