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| 2020 | Combined 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 | Zeitschriftenaufsatz |
| 2020 | Decomposition of ammonium dinitramide (ADN) elucidated by quantum chemical computations
Lang, Johannes; Bohn, Manfred | Konferenzbeitrag |
| 2020 | Determination of formation energies and phase diagrams of transition metal oxides with DFT+U
Mutter, D.; Urban, D.F.; Elsässer, C. | Zeitschriftenaufsatz |
| 2020 | Effect of an electric field during the deposition of silicon dioxide thin films by plasma enhanced atomic layer deposition: An experimental and computational study
Beladiya, V.; Becker, M.; Faraz, T.; Kessels, W.M.M.; Schenk, P.; Otto, F.; Fritz, T.; Gruenewald, M.; Helbing, C.; Jandt, K.D.; Tünnermann, A.; Sierka, M.; Szeghalmi, A. | Zeitschriftenaufsatz |
| 2020 | Formation and crystallographic orientation of NiSi2-Si interfaces
Fuchs, Florian; Bilal Khan, Muhammad; Deb, Dipjyoti; Pohl, Darius; Schuster, Jörg; Weber, Walter M.; Mühle, Uwe; Löffler, Markus; Georgiev, Yordan M.; Erbe, Artur; Gemming, Sibylle | Zeitschriftenaufsatz |
| 2019 | Facile 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. | Zeitschriftenaufsatz |
| 2019 | Stability and IR spectroscopy of zwitterionic form of β-alanine in water clusters
Ghassemizadeh, R.; Moore, B.; Momose, T.; Walter, M. | Zeitschriftenaufsatz |
| 2018 | Compositional optimization of hard-magnetic phases with machine-learning models
Möller, J.; Körner, W.; Krugel, G.; Urban, D.F.; Elsässer, C. | Zeitschriftenaufsatz |
| 2018 | Role of oxygen functional groups in the friction of water-lubricated low-index diamond surfaces
Kuwahara, T.; Moras, G.; Moseler, M. | Zeitschriftenaufsatz |
| 2017 | First principles DFT study of interstitial hydrogen and oxygen atoms in the MAX phase Ti2AlN
Colonna, F.; Elsässer, C. | Zeitschriftenaufsatz |
| 2015 | Practice-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. | Zeitschriftenaufsatz, Konferenzbeitrag |
| 2015 | Simulation in thin film technology
Turowski, M.; Jupe, M.; Ehlers, H.; Melzig, T.; Pflug, A.; Ristau, D. | Konferenzbeitrag |
| 2013 | 1,3-diketone fluids and their complexes with iron
Walter, M.; Amann, T.; Li, K.; Kailer, A.; Rühe, J.; Moseler, M. | Zeitschriftenaufsatz |
| 2013 | Ab 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. | Zeitschriftenaufsatz |
| 2012 | Decay kinetics of cluster-beam-deposited metal particles
Grönhagen, N.; Järvi, T.T.; Miroslawski, N.; Hövel, H.; Moseler, M. | Zeitschriftenaufsatz |
| 2011 | Progressive shortening of sp-hybridized carbon chains through oxygen-induced cleavage
Moras, G.; Pastewka, L.; Walter, M.; Schnagl, J.; Gumbsch, P.; Moseler, M. | Zeitschriftenaufsatz |
| 2010 | Determination of structure and electronic properties of free, supported and ligand protected metal clusters by density functional theory
Walter, M.; Moseler, M. | Konferenzbeitrag |
| 2010 | Electronic structure and transport properties of transition-metaI/ SrTi03(100) heterojunctions
Kalivoda, E.M. | Konferenzbeitrag |
| 2010 | Mechanisms of initial oxidation of the Co(0001) and Cr(110) surfaces
Zimmermann, J.; Ciacchi, L.C. | Zeitschriftenaufsatz |
| 2010 | Origin of the selective Cr oxidation in CoCr alloy surfaces
Zimmermann, J.; Ciacchi, L.C. | Zeitschriftenaufsatz |
| 2010 | Werkstofftrends: Werkstoffsimulation mittels Dichtefunktionaltheorie
Reschke, S.; Kohlhoff, J.; Grüne, M. | Zeitschriftenaufsatz |
| 2009 | Atomistic study of structure and stability of thin Ni films on Fe surfaces
Hashibon, A.; Schravendijk, P.; Elsässer, C.; Gumbsch, P. | Zeitschriftenaufsatz |
| 2009 | Materials simulation
Gumbsch, P.; Götz, T. | Aufsatz in Buch |
| 2009 | Schottky barriers at transition-metal/SrTiO3(001) interfaces
Mrovec, M.; Albina, J.-M.; Meyer, B.; Elsässer, C. | Zeitschriftenaufsatz |
| 2008 | First-principles density functional theory study of phase transformation in NbCr2 and TaCr2
Vedmedenko, O.; Rösch, F.; Elsässer, C. | Zeitschriftenaufsatz |
| 2007 | Modelling the onset of oxide formation on metal surfaces from first principles
Colombi Ciacchi, L. | Zeitschriftenaufsatz |
| 2006 | Density-functional based tight-binding study of small gold clusters
Koskinen, P.; Häkkinen, H.; Seifert, G.; Sanna, S.; Frauenheim, T.; Moseler, M. | Zeitschriftenaufsatz |
| 2006 | Oxidation of small gas phase Pd clusters: A density functional study
Huber, B.; Häkkinen, H.; Landman, U.; Moseler, M. | Konferenzbeitrag, Zeitschriftenaufsatz |
| 2005 | Bonding of thin Pd films on (100)SrTiO3 substrates: Ab initio density functional theory investigations
Benthem, K. van; Elsässer, C.; Rühle, M. | Zeitschriftenaufsatz |
| 2005 | A 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. | Zeitschriftenaufsatz |
| 2004 | Ab initio simulation of free and supported clusters
Moseler, M. | Konferenzbeitrag |
| 2004 | Electronic correlations, magnetism, and structure of Fe-Al systems: An LDA+U study
Lechermann, F.; Fähnle, M.; Meyer, B.; Elsässer, C. | Zeitschriftenaufsatz |
| 2004 | Die 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. | Konferenzbeitrag |
| 2003 | Ab 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. | Konferenzbeitrag |
| 2003 | Core-hole effects on the ELNES of absorption edges in SrTiO3
Benthem, K. van; Elsässer, C.; Rühle, M. | Konferenzbeitrag, Zeitschriftenaufsatz |