Zobrazeno 1 - 10
of 97
pro vyhledávání: '"Lehtovaara, Lauri"'
Autor:
Kuisma, Mikael, Sakko, Arto, Rossi, Tuomas P., Larsen, Ask H., Enkovaara, Jussi, Lehtovaara, Lauri, Rantala, Tapio T.
Publikováno v:
Phys. Rev. B 91, 115431, 2015
We observe using ab initio methods that localized surface plasmon resonances in icosahedral silver nanoparticles enter the asymptotic region already between diameters of 1 and 2 nm, converging close to the classical quasistatic limit around 3.4 eV. W
Externí odkaz:
http://arxiv.org/abs/1503.07234
Autor:
Amsler, Maximilian, Flores-Livas, José A., Lenosky, Thomas J., Lehtovaara, Lauri, Botti, Silvana, Marques, Miguel A. L., Goedecker, Stefan
Publikováno v:
Phys. Rev. Lett. 108, 117004 (2012)
A systematic ab initio search for low enthalpy phases of disilane (Si_2H_6) at high pressures was performed based on the minima hopping method. We found a novel metallic phase of disilane with Cmcm symmetry, which is enthalpically more favorable than
Externí odkaz:
http://arxiv.org/abs/1111.6302
We have derived equations for nonadiabatic Ehrenfest molecular dynamics which conserve the total energy in the case of time-dependent discretization for electrons. A discretization is time-dependent in all cases where it or part of it depends on the
Externí odkaz:
http://arxiv.org/abs/1109.6157
Autor:
Amsler, Maximilian, Flores-Livas, José A., Lehtovaara, Lauri, Balima, Felix, Ghasemi, S. Alireza, Machon, Denis, Pailhès, Stéphane, Willand, Alexander, Caliste, Damien, Botti, Silvana, Miguel, Alfonso San, Goedecker, Stefan, Marques, Miguel A. L.
Publikováno v:
Phys. Rev. Lett. 108, 117004 (2012)
Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material, which we refer to as Z-carbon, is formed by pure sp3 bonds and is th
Externí odkaz:
http://arxiv.org/abs/1109.1158
Publikováno v:
J. Chem. Phys. 131, 054103 (2009)
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured atomic meshes
Externí odkaz:
http://arxiv.org/abs/0902.2306
Autor:
Hulkko, Eero, Lahtinen, Tanja, Marjomäki, Varpu, Pohjolainen, Emmi, Saarnio, Ville, Sokolowska, Karolina, Ajitha, Ardra, Kuisma, Mikael, Lehtovaara, Lauri, Groenhof, Gerrit, Häkkinen, Hannu, Pettersson, Mika
Interactions between an atomically precise gold nanocluster Au102(p-MBA)44 (p-MBA = para mercaptobenzoic acid) and a fluorescent organic dye molecule (KU, azadioxatriangulenium) are studied. In solution, the constituents form spontaneously a weakly b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1222::c3265bf86daba7379c4f20e8d82ee432
http://urn.fi/URN:NBN:fi:jyu-202111085536
http://urn.fi/URN:NBN:fi:jyu-202111085536
Akademický článek
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Autor:
Hulkko, Eero, Lahtinen, Tanja, Marjomäki, Varpu, Pohjolainen, Emmi, Saarnio, Ville, Sokolowska, Karolina, Ajitha, Ardra, Kuisma, Mikael, Lehtovaara, Lauri, Groenhof, Gerrit, Häkkinen, Hannu, Pettersson, Mika
Publikováno v:
Nanoscale Advances; 12/7/2021, Vol. 3 Issue 23, p6649-6658, 10p
Akademický článek
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Publikováno v:
Journal of Chemical Physics; 4/14/2012, Vol. 136 Issue 14, p144103, 9p