Fraunhofer-Gesellschaft

Publica

Hier finden Sie wissenschaftliche Publikationen aus den Fraunhofer-Instituten.
2020Combined Al and C alloying enables mechanism-oriented design of multi-principal element alloys
Kies, Fabian; Ikeda, Yuji; Ewald, Simon; Schleifenbaum, Johannes Henrich; Hallstedt, Bengt; Körmann, Fritz; Haase, Christian
Journal Article
2019Facile and efficient atomic hydrogenation enabled black TiO₂ with enhanced photo‐electrochemical activity via a favorably low‐energy‐barrier pathway
Wang, X.; Mayrhofer, L.; Höfer, M.; Estrade, S.; Lopez-Conesa, L.; Zhou, H.; Lin, Y.; Peiró, F.; Fan, Z.; Shen, H.; Schäfer, L.; Moseler, M.; Bräuer, G.; Waag, A.
Journal Article
2019Stability and IR spectroscopy of zwitterionic form of β-alanine in water clusters
Ghassemizadeh, R.; Moore, B.; Momose, T.; Walter, M.
Journal Article
2018Compositional optimization of hard-magnetic phases with machine-learning models
Möller, J.; Körner, W.; Krugel, G.; Urban, D.F.; Elsässer, C.
Journal Article
2018Role of oxygen functional groups in the friction of water-lubricated low-index diamond surfaces
Kuwahara, T.; Moras, G.; Moseler, M.
Journal Article
2017First principles DFT study of interstitial hydrogen and oxygen atoms in the MAX phase Ti2AlN
Colonna, F.; Elsässer, C.
Journal Article
2015Practice-oriented optical thin film growth simulation via multiple scale approach
Turowski, M.; Jupé, M.; Melzig, T.; Moskovkin, P.; Daniel, A.; Pflug, A.; Lucas, S.; Ristau, D.
Journal Article, Conference Paper
2015Simulation in thin film technology
Turowski, M.; Jupe, M.; Ehlers, H.; Melzig, T.; Pflug, A.; Ristau, D.
Conference Paper
20131,3-diketone fluids and their complexes with iron
Walter, M.; Amann, T.; Li, K.; Kailer, A.; Rühe, J.; Moseler, M.
Journal Article
2013Ab initio screening methodology applied to the search for new permanent magnetic materials
Drebov, N.; Martinez-Limia, A.; Kunz, L.; Gola, A.; Shigematsu, T.; Eckl, T.; Gumbsch, P.; Elsässer, C.
Journal Article
2012Decay kinetics of cluster-beam-deposited metal particles
Grönhagen, N.; Järvi, T.T.; Miroslawski, N.; Hövel, H.; Moseler, M.
Journal Article
2011Progressive shortening of sp-hybridized carbon chains through oxygen-induced cleavage
Moras, G.; Pastewka, L.; Walter, M.; Schnagl, J.; Gumbsch, P.; Moseler, M.
Journal Article
2010Determination of structure and electronic properties of free, supported and ligand protected metal clusters by density functional theory
Walter, M.; Moseler, M.
Conference Paper
2010Electronic structure and transport properties of transition-metaI/ SrTi03(100) heterojunctions
Kalivoda, E.M.
Conference Paper
2010Mechanisms of initial oxidation of the Co(0001) and Cr(110) surfaces
Zimmermann, J.; Ciacchi, L.C.
Journal Article
2010Origin of the selective Cr oxidation in CoCr alloy surfaces
Zimmermann, J.; Ciacchi, L.C.
Journal Article
2010Werkstofftrends: Werkstoffsimulation mittels Dichtefunktionaltheorie
Reschke, S.; Kohlhoff, J.; Grüne, M.
Journal Article
2009Atomistic study of structure and stability of thin Ni films on Fe surfaces
Hashibon, A.; Schravendijk, P.; Elsässer, C.; Gumbsch, P.
Journal Article
2009Materials simulation
Gumbsch, P.; Götz, T.
Book Article
2009Schottky barriers at transition-metal/SrTiO3(001) interfaces
Mrovec, M.; Albina, J.-M.; Meyer, B.; Elsässer, C.
Journal Article
2008First-principles density functional theory study of phase transformation in NbCr2 and TaCr2
Vedmedenko, O.; Rösch, F.; Elsässer, C.
Journal Article
2007Modelling the onset of oxide formation on metal surfaces from first principles
Colombi Ciacchi, L.
Journal Article
2006Density-functional based tight-binding study of small gold clusters
Koskinen, P.; Häkkinen, H.; Seifert, G.; Sanna, S.; Frauenheim, T.; Moseler, M.
Journal Article
2006Oxidation of small gas phase Pd clusters: A density functional study
Huber, B.; Häkkinen, H.; Landman, U.; Moseler, M.
Conference Paper, Journal Article
2005Bonding of thin Pd films on (100)SrTiO3 substrates: Ab initio density functional theory investigations
Benthem, K. van; Elsässer, C.; Rühle, M.
Journal Article
2005A contribution of molecular dynamics simulation to sophisticated engineering of coating processes applied to PVD DC sputter deposition
Westkämper, E.; Klein, P.; Gottwald, B.; Sommadossi, S.-A.; Baumann, P.; Gemmler, A.
Journal Article
2004Ab initio simulation of free and supported clusters
Moseler, M.
Conference Paper
2004Electronic correlations, magnetism, and structure of Fe-Al systems: An LDA+U study
Lechermann, F.; Fähnle, M.; Meyer, B.; Elsässer, C.
Journal Article
2004Die Molekulardynamik-Methode (MD) als Beitrag zum gezielten Engineering von Beschichtungsprozessen am Beispiel des Sputterns
Westkämper, E.; Klein, P.; Gottwald, B.; Sommadossi, S.-A.; Gemmler, A.
Conference Paper
2003Ab initio simulation of clusters: Modeling the deposition dynamics and the catalytic properties of PdN on MgO surface F-centres
Moseler, M.; Huber, B.; Häkkinen, H.; Landmann, U.
Conference Paper
2003Core-hole effects on the ELNES of absorption edges in SrTiO3
Benthem, K. van; Elsässer, C.; Rühle, M.
Conference Paper, Journal Article