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Items: 6

1.

Selective ultrafast probing of transient hot chemisorbed and precursor states of CO on Ru(0001).

Beye M, Anniyev T, Coffee R, Dell'Angela M, Föhlisch A, Gladh J, Katayama T, Kaya S, Krupin O, Møgelhøj A, Nilsson A, Nordlund D, Nørskov JK, Öberg H, Ogasawara H, Pettersson LG, Schlotter WF, Sellberg JA, Sorgenfrei F, Turner JJ, Wolf M, Wurth W, Oström H.

Phys Rev Lett. 2013 May 3;110(18):186101. Epub 2013 May 1.

PMID:
23683223
2.

Real-time observation of surface bond breaking with an x-ray laser.

Dell'Angela M, Anniyev T, Beye M, Coffee R, Föhlisch A, Gladh J, Katayama T, Kaya S, Krupin O, LaRue J, Møgelhøj A, Nordlund D, Nørskov JK, Oberg H, Ogasawara H, Oström H, Pettersson LG, Schlotter WF, Sellberg JA, Sorgenfrei F, Turner JJ, Wolf M, Wurth W, Nilsson A.

Science. 2013 Mar 15;339(6125):1302-5. doi: 10.1126/science.1231711.

3.

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.

J Phys Chem B. 2011 Dec 8;115(48):14149-60. doi: 10.1021/jp2040345. Epub 2011 Aug 1.

PMID:
21806000
4.

Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics.

Møgelhøj A, Aidas K, Mikkelsen KV, Sauer SP, Kongsted J.

J Chem Phys. 2009 Apr 7;130(13):134508. doi: 10.1063/1.3098255.

PMID:
19355752
5.

On the performance of quantum chemical methods to predict solvatochromic effects: the case of acrolein in aqueous solution.

Aidas K, Møgelhoj A, Nilsson EJ, Johnson MS, Mikkelsen KV, Christiansen O, Söderhjelm P, Kongsted J.

J Chem Phys. 2008 May 21;128(19):194503. doi: 10.1063/1.2918537.

PMID:
18500876
6.

Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches.

Aidas K, Møgelhøj A, Kjaer H, Nielsen CB, Mikkelsen KV, Ruud K, Christiansen O, Kongsted J.

J Phys Chem A. 2007 May 24;111(20):4199-210. Epub 2007 May 3.

PMID:
17474726

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