Zobrazeno 1 - 10
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pro vyhledávání: '"Havu V"'
Publikováno v:
Phys. Rev. Applied 9, 034010 (2018)
The conductivity of carbon nanotube (CNT) networks can be improved markedly by doping with nitric acid. In the present work, CNTs and junctions of CNTs functionalized with NO$_3$ molecules are investigated to understand the microscopic mechanism of n
Externí odkaz:
http://arxiv.org/abs/1710.05769
We consider a direct optimization approach for ensemble density functional theory electronic structure calculations. The update operator for the electronic orbitals takes the structure of the Stiefel manifold into account and we present an optimizati
Externí odkaz:
http://arxiv.org/abs/1204.1205
We consider a minimization scheme based on the Householder transport operator for the Grassman manifold, where a point on the manifold is represented by a m x n matrix with orthonormal columns. In particular, we consider the case where m >> n and pre
Externí odkaz:
http://arxiv.org/abs/1204.1204
Autor:
Torsti, T., Eirola, T., Enkovaara, J., Hakala, T., Havu, P., Havu, V., Höynälänmaa, T., Ignatius, J., Lyly, M., Makkonen, I., Rantala, T. T., Ruokolainen, J., Ruotsalainen, K., Räsänen, E., Saarikoski, H., Puska, M. J.
A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the relevant partial differential equations. In this context, the main approa
Externí odkaz:
http://arxiv.org/abs/cond-mat/0601201
Autor:
Kokott S; The NOMAD Laboratory at the Fritz Haber Institute of the Max-Planck-Gesellschaft and IRIS Adlershof of the Humboldt-Universität zu Berlin, Berlin, Germany., Merz F; Lenovo HPC Innovation Center, Stuttgart, Germany., Yao Y; Thomas Lord Department of Mechanical Engineering and Material Science, Duke University, Durham, North Carolina 27708, USA., Carbogno C; The NOMAD Laboratory at the Fritz Haber Institute of the Max-Planck-Gesellschaft and IRIS Adlershof of the Humboldt-Universität zu Berlin, Berlin, Germany., Rossi M; MPI for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany., Havu V; Department of Applied Physics, School of Science, Aalto University, Espoo, Finland., Rampp M; Max Planck Computing and Data Facility, 85748 Garching, Germany., Scheffler M; The NOMAD Laboratory at the Fritz Haber Institute of the Max-Planck-Gesellschaft and IRIS Adlershof of the Humboldt-Universität zu Berlin, Berlin, Germany., Blum V; Thomas Lord Department of Mechanical Engineering and Material Science, Duke University, Durham, North Carolina 27708, USA.; Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2024 Jul 14; Vol. 161 (2).
Publikováno v:
In Journal of Computational Physics 2009 228(22):8367-8379
Publikováno v:
Journal of Chemical Physics; 2015, Vol. 142 Issue 5, p1-9, 9p, 1 Color Photograph, 2 Diagrams, 1 Chart, 5 Graphs
Publikováno v:
Journal of Chemical Physics; 2/7/2006, Vol. 124 Issue 5, p054707, 8p, 2 Diagrams, 5 Graphs
The conductivity of carbon-nanotube (CNT) networks can be improved markedly by doping with nitric acid. In the present work, CNTs and junctions of CNTs functionalized with NO3 molecules are investigated to understand the microscopic mechanism of nitr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______661::e503c0603030605d74402fe977a0fac6
https://aaltodoc.aalto.fi/handle/123456789/30565
https://aaltodoc.aalto.fi/handle/123456789/30565
Autor:
Fangnon A; Department of Applied Physics, Aalto University, FI-00076 Aalto, Finland., Dvorak M; Department of Applied Physics, Aalto University, FI-00076 Aalto, Finland., Havu V; Department of Applied Physics, Aalto University, FI-00076 Aalto, Finland., Todorović M; Department of Mechanical and Materials Engineering, University of Turku, FI-20014 Turku, Finland., Li J; Electronic Materials Research Laboratory, Key Laboratory of the Ministry of Education & International Center for Dielectric Research, School of Electronic Science and Engineering, Xi'an Jiaotong University, Xi'an 710049, People's Republic of China., Rinke P; Department of Applied Physics, Aalto University, FI-00076 Aalto, Finland.
Publikováno v:
ACS applied materials & interfaces [ACS Appl Mater Interfaces] 2022 Mar 16; Vol. 14 (10), pp. 12758-12765. Date of Electronic Publication: 2022 Mar 04.