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PyFrag 2019-Automating the exploration and analysis of reaction mechanisms.
J Comput Chem. 2019 Sep 30;40(25):2227-2233. doi: 10.1002/jcc.25871. Epub 2019 Jun 4.
J Comput Chem. 2019.
PMID: 31165500
Free PMC article.
Hybrid Density Functionals for Clusters of Late Transition Metals: Assessing Energetic and Structural Properties.
Soini TM, Genest A, Nikodem A, Rösch N.
Soini TM, et al.
J Chem Theory Comput. 2014 Oct 14;10(10):4408-16. doi: 10.1021/ct500703q.
J Chem Theory Comput. 2014.
PMID: 26588138
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Size-dependent properties of transition metal clusters: from molecules to crystals and surfaces--computational studies with the program ParaGauss.
Soini TM, Rösch N.
Soini TM, et al.
Phys Chem Chem Phys. 2015 Nov 21;17(43):28463-83. doi: 10.1039/c5cp04281j.
Phys Chem Chem Phys. 2015.
PMID: 26456800
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Assessment of hybrid density functionals for the adsorption of carbon monoxide on platinum model clusters.
Soini TM, Genest A, Rösch N.
Soini TM, et al.
J Phys Chem A. 2015 Apr 30;119(17):4051-6. doi: 10.1021/acs.jpca.5b01803. Epub 2015 Apr 16.
J Phys Chem A. 2015.
PMID: 25876734
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The DFT+Umol method and its application to the adsorption of CO on platinum model clusters.
Soini TM, Krüger S, Rösch N.
Soini TM, et al.
J Chem Phys. 2014 May 7;140(17):174709. doi: 10.1063/1.4872037.
J Chem Phys. 2014.
PMID: 24811657
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Scalable properties of metal clusters: a comparative study of modern exchange-correlation functionals.
Koitz R, Soini TM, Genest A, Trickey SB, Rösch N.
Koitz R, et al. Among authors: soini tm.
J Chem Phys. 2012 Jul 21;137(3):034102. doi: 10.1063/1.4733670.
J Chem Phys. 2012.
PMID: 22830678
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Topography and work function measurements of thin MgO(001) films on Ag(001) by nc-AFM and KPFM.
Bieletzki M, Hynninen T, Soini TM, Pivetta M, Henry CR, Foster AS, Esch F, Barth C, Heiz U.
Bieletzki M, et al. Among authors: soini tm.
Phys Chem Chem Phys. 2010 Apr 7;12(13):3203-9. doi: 10.1039/b923296f. Epub 2010 Feb 11.
Phys Chem Chem Phys. 2010.
PMID: 20237710
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