Beiträge in Zeitschriften, Büchern und auf Konferenzen sowie Dissertationen und Projektberichte

Publikationen Multiskalenmodellierung und Tribosimulation

Veröffentlichungen

2016

Caccamo, L.; Cocco, G.; Martín, G.; Zhou, H.; Fundling, S.; Gad, A.; Mohajerani, M.S.; Abdelfatah, M.; Estradé, S.; Peiró, F.; Dziony, W.; Bremers, H.; Hangleiter, A.; Mayrhofer, L.; Lilienkamp, G.; Moseler, M.; Daum, W.; Waag, A.; Insights into interfacial changes and photoelectrochemical stability of InxGa1–xN (0001) photoanode Surfaces in liquid environments; ACS Applied Materials & Interfaces 8/12 (2016) 8232–8238 Link

Mayrhofer, L.; Moras, G.; Mulakaluri, N.; Rajagopalan, S.; Stevens, P.A.; Moseler M.; Fluorine-terminated diamond surfaces as dense dipole lattices: The electrostatic origin of polar hydrophobicity; Journal of the American Chemical Society 138/12 (2016) 4018–4028 Link

Mehta, M.; Kodan, N.; Kumar, S.; Kaushal, A.; Mayrhofer, L.; Walter, M.; Moseler, M.; Dey, A.; Hydrogen treated anatase TiO2: a new experimental approach and further insights from theory; Journal of Materials Chemistry A 4/7 (2016) 2670-2681 Link

Mettenboerger, A.; Gonullu, Y.; Fischer, T.; Heisig, T.; Sasinska, A.; Maccato, C.; Carraro, G.; Sada, C.; Barreca, D.; Mayrhofer, L.; Moseler, M.; Held, A.; Mathur, S.; Interfacial insight in multi-junction metal oxide photoanodes for water splitting applications; Nano Energy 19 (2016) 415-427 Link

Pastewka, L.; Robbins, M.O.; Contact area of rough spheres: Large scale simulations and simple scaling laws; Applied Physics Letters 108/22 (2016) 22160 1-5 Link

Primc, D.; Zeng, G.B.; Leute, R.; Walter, M.; Mayrhofer, L.; Niederberger, M.; Chemical substitution - Alignment of the surface potentials for efficient charge transport in nanocrystalline TiO2 photocatalysts; Chemistry of Materials 28/12 (2016) 4223-4230 Link

Savio, D.; Pastewka, L.; Gumbsch, P.; Boundary lubrication of heterogeneous surfaces and the onset of cavitation in frictional contacts; Science Advances 2/3 (2016) e1501585 1-6 Link

Singh, A.P.; Kodan, N.; Mehta, B.R.; Held A.; Mayrhofer L.; Moseler M.; Band edge engineering in BiVO4/TiO2 heterostructure: enhanced photoelectrochemical performance through improved charge transfer; ACS Catalysis 6/8 (2016) 5311–5318 Link

von Lautz, J.; Pastewka, L.; Gumbsch, P.; Moseler, M.; Molecular dynamic simulation of collision-induced third-body formation in hydrogen-free diamond-like carbon asperities; Tribology Letters 63/2 (2016) 26 1-9 Link

2015

Carraro, G.; Maccato, C.; Gasparotto, A.; Barreca, D.; Walter, M.; Mayrhofer, L.; Moseler, M.; Venzo, A.; Seraglia, R.; Marega, C.; An old workhorse for new applications: Fe(dpm)3 as a precursor for low-temperature PECVD of iron(III) oxide; Physical Chemistry Chemical Physics PCCP 17/17 (2015) 11174-11181 Link

De Barros Bouchet, M.I.; Matta, C.; Vacher, B.; Le-Mogne, Th.; Martin, J.M.; von Lautz, J.C.; Ma, T.; Pastewka, L.; Otschik, J.; Gumbsch, P.; Moseler, M.; Energy filtering transmission electron microscopy and atomistic simulations of tribo-induced hybridization change of nanocrystalline diamond coating; Carbon 87 (2015) 317-329 Link

Lagger, H.; Breinlinger, T.; Di Renzo, A.; Di Maio, F.P.; Korvink, J.; Moseler, M.; Bierwisch, C.; Influence of hydrodynamic drag model on shear stress in the simulation of magnetorheological fluids; Journal of Non-Newtonian Fluid Mechanics 218 (2015) 16-26 Link

Lepcha, A.; Maccato, C.; Mettenbörger, A.; Andreu, T.; Mayrhofer, L.; Walter, M.; Olthof, S.; Ruoko, T.-P.; Klein, A.; Moseler, M.; Meerholz, K.; Morante, J.R.; Barreca, D.; Mathur, S.; Electrospun black titania nanofibers: Influence of hydrogen plasma-induced disorder on the electronic structure and photoelectrochemical performance; The Journal of Physical Chemistry C 119/33 (2015) 18835−18842 Link

Li, K.; Amann, T.; List, M.; Walter, M.; Moseler, M.; Kailer, A.; Rühe, J.; Ultralow friction of steel surfaces using a 1,3-diketone lubricant in the thin film lubrication regime; Langmuir 31/40 (2015) 11033–11039 Link

Peguiron, A.; Colombi Ciacchi, L.; De Vita, A.; Kermode, J.R.; Moras, G.; Accuracy of buffered-force QM/MM simulations of silica; The Journal of Chemical Physics 142/6 (2015) 064116 1-12 Link

Stoyanov, P.; Merz, R.; Romero, P.; Wählisch, F.C.; Torrents Abad, O.; Gralla, R.; Stemmer, P.; Kopnarski, M.; Moseler, M.; Bennewitz, R.; Dienwiebel, M.; Surface softening in metal-ceramic sliding contacts: an experimental and numerical investigation; ACS Nano 9/2 (2015) 1478–1491 Link

Würdemann, R.; Kristoffersen, H. H.; Moseler, M.; Walter, M.; Density functional theory and chromium: Insights from the dimers; The Journal of Chemical Physics 142/12 (2015) 124316 1-9 Link

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2014

Beckmann, N.; Romero, P.A.; Linsler, D.; Dienwiebel, M.; Stolz, U.; Moseler, M.; Gumbsch, P.; Origins of folding instabilities on polycrystalline metal surfaces; Physical Review Applied 2/6 (2014) 064004 1-7 Link

Hassan, M.; Walter, M.; Moseler, M.; Interactions of polymers with reduced graphene oxide: van der waals binding energies of benzene on graphene with defects; Physical Chemistry Chemical Physics PCCP 16/1 (2014) 33-37 Link

Held, A.; Walter, M.; Simplified continuum solvent model with a smooth cavity based on volumetric data; The Journal of Chemical Physics 141/17 (2014) 174108 1-13 Link

Hoffmann, M.W.G.; Mayrhofer, L.; Casals, O.; Caccamo, L.; Hernandez-Ramirez, F.; Lilienkamp, G.; Daum, W.; Moseler, M.; Waag, A.; Shen, H.; Prades, J.D.; A highly selective and self-powered gas sensor via organic surface functionalization of p-Si/n-ZnO diodes; Advanced Materials 26/47 (2014) 8017-8022 Link

Hoffmann, M.W.G.; Prades, J.D.; Mayrhofer, L.; Hernandez-Ramirez, F.; Jarvi, T.T.; Moseler, M.; Waag, A.; Shen, H.; Highly selective SAM-nanowire hybrid NO2 sensor: insight into charge transfer dynamics and alignment of frontier molecular orbitals; Advanced Functional Materials 24/5 (2014) 595-602 Link

Kauzlarić, D.; Dynowski, M.; Pastewka, L.; Greiner, A.; Korvink, J.G.; SYMPLER: SYMbolic ParticLE simulatoR with grid-computing interface; Computer Physics Communications 185/3 (2014) 1085-1099 Link

Klemenz, A.; Pastewka, L.; Balakrishna, S.G.; Caron, A.; Bennewitz, R.; Moseler, M.; Atomic scale mechanisms of friction reduction and wear protection by graphene; NANO Letters 14/12 (2014) 7145–7152 Link

Kunze, T.; Posselt, M.; Gemming, S.; Seifert, G.; Konicek, A.; Carpick, R.; Pastewka, L.; Moseler, M.; Wear, plasticity, and rehybridization in tetrahedral amorphous carbon; Tribology Letters 53/1 (2014) 119-126 Link

Lagger, H.; Bierwisch, C.; Korvink. J.G.; Moseler, M.; Discrete element study of viscous flow in magnetorheological fluids; Rheologica Acta 53/5-6 (2014) 417-443 Link

Mettenbörger, A.; Singh, T.; Singh, A.P.; Järvi, T.T.; Moseler, M.; Valldor, M.; Mathur, S.; Plasma-chemical reduction of iron oxide photoanodes for efficient solar hydrogen production; International Journal of Hydrogen Energy 39/10 (2014) 4828-4835 Link

Pastewka, L.; Robbins, M.O.; Contact between rough surfaces and a criterion for macroscopic adhesion; PNAS, Proceedings of the National Academy of Sciences of the United States of America 111/9 (2014) 3298–3303 Link

Romero, A.P.; Pastewka, L.; von Lautz, J.; Moseler, M.; Surface passivation and boundary lubrication of self-mated tetrahedral amorphous carbon asperities under extreme tribological conditions; Friction 2/2 (2014) 193–208 Link

Stoyanov, P.; Romero, P.A.; Merz, R.; Kopnarski, M.; Stricker, M.; Stemmer, P.; Dienwiebel, M.; Moseler, M.; Nanoscale sliding friction phenomena at the interface of diamond-like carbon and tungsten; Acta Materialia 67 (2014) 395-408 Link

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2013

Bercioux, D.; Mayrhofer, L.; Pseudo-spin filter in metallic single-walled carbon nanotubes; in Proc. of 7th Annual IEEE International Conference on Nano/Micro Engineered and Molecular Systems IEEE-NEMS 2012; Institute of Electrical and Electronics Engineers IEEE, New York, NY, USA (2013) 294-297 Link

Borchers, K.; Bierwisch, C.; Engelhardt, S.; Graf, C.; Hoch, E.; Jaeger, R.; Kluger, P.; Krüger, H.; Meyer, W.; Novosel, E.; Refle, O.; Schuh, C.; Seiler, N.; Tovar, G.; Wegener, M.; Ziegler, T.; Biocompatible elastomers for 3D biomaterials by additive manufacturing; European Cells and Materials 26/1 (2013) 1 Link

Held, A.; Moseler, M.; Walter, M.; Charging properties of gold-clusters in different environments; Physical Review B 87/4 (2013) 045411 1-11 Link

Järvi, T.; Mayrhofer, L.; Polvi, J.; Nordlund, K.; Pastewka, L.; Moseler, M.; Adaptive molecular decomposition: Large-scale quantum chemistry for liquids; The Journal of chemical physics 138/10 (2013) 104108 1-10 Link

Kaib, T.; Bron, P.; Haddadpour, S.; Mayrhofer, L.; Pastewka, L.; Jaervi, T.T.; Moseler, M.; Roling, B.; Dehnen, S.; Lithium chalcogenidotetrelates: LiChT – synthesis and characterization of new Li+ ion conducting Li/Sn/Se compounds; Chemistry of Materials 25/15 (2013) 2961-2969 Link

Kaib, T.; Haddadpour, S.; Andersen, H.F.; Mayrhofer, L.; Järvi; T.T.; Moseler, M.; Möller, K.C.; Dehnen, S.; Quaternary diamond-like chalcogenidometalate networks as efficient anode material in lithium-ion batteries; Advanced Functional Materials 23/46 (2013) 5693-5699 Link

Klemenz, A.; Pastewka, L.; Caron, A.; Ganeshamurty, B.; Bennewitz, R.; Moseler; M.; Wear of supported grapheme; in Proc. of 5th World Tribology Congress WTC 2013; Raparelli, T.; Gola, M. (Eds.); Italian Tribology Association AIT, Torino, Italy (2013) 721-722 Link

Lin, Y.; Xie, D.; Massa, W.; Mayrhofer, L.; Lippert, S.; Ewers, B.; Chernikov, A.; Koch, M.; Dehnen, S.; Changes in the structural dimensionality of selenidostannates in ionic liquids: formation, structures, stability, and photoconductivity; Chemistry – A European Journal 19/27 (2013) 8806-8813 Link

Lyashenko, I. A.; Pastewka, L.; Persson, B.N.J.; Comment on friction between a viscoelastic body and a rigid surface with random self-affine roughness; Physical Review Letters 111/18 (2013) 189401 Link

Lyashenko, I.A.; Pastewka, L.; Persson, B.N.J.; On the validity of the method of reduction of dimensionality: area of contact, average interfacial separation and contact stiffness; Tribology Letters 52/2 (2013) 223-229 Link

Moras, G.; Pastewka, L.; Mulakaluri, N.; Gumbsch, P.; Moseler, M.; Atomistic simulations of tribochemical reactions at carbon surfaces; in Proc. of 5th World Tribology Congress WTC 2013; Raparelli, T.; Gola, M.; (Eds.); Italian Tribology Association AIT, Torino, Italy (2013) 799-800 Link

Pastewka, L.; Klemenz, A.; Gumbsch, P.; Moseler, M.; Screened empirical bond-order potentials for Si-C; Physical Review B 87/20 (2013) 205410 12 Seiten Link

Pastewka, L.; Malola, S.; Moseler, M.; Koskinen, P.; Li+ adsorption at prismatic graphite surfaces enhances interlayer cohesion; Journal of Power Sources 239 (2013) 321-325 Link

Pastewka, L.; Prodanov, N.; Lorenz, B.; Müser, M.; Robbins, M.O.; Persson, B.N.J.; Finite-size scaling in the interfacial stiffness of rough elastic contacts; Physical Review E 87/6 (2013) 062809 9 Seiten Link

Romero, P.A.; Järvi, T.; Beckmann, N.; Moseler, M.; Coarsened third body grains alleviate sliding between pure nanocrystalline surfaces; in Proc. of 5th World Tribology Congress WTC 2013; Raparelli, T.; Gola, M. (Eds.); Italian Tribology Association AIT, Torino, Italy (2013) 263 Link

Stoyanov, P.; Romero, P.; Jaervi, T.T.; Pastewka, L.; Scherge, M.; Stemmer, P.; Fischer, A.; Dienwiebel, M.; Moseler, M.; Experimental and numerical atomistic investigation of the third body formation process in dry tungsten/tungsten-carbide tribo couples; Tribology Letters 50/1 (2013) 67-80 Link

Stoyanov, P.; Stemmer, P.; Jaervi, T.T.; Merz, R.; Romero, P.R.; Scherge, M.; Kopnarski, M.; Moseler, M.; Fischer, A.; Dienwiebel, M.; Friction and wear mechanisms of tungsten – carbon systems: a comparison of dry and lubricated conditions; ACS Applied Material Interfaces 5/13 (2013) 6123-6135 Link

von Lautz, J.; Pastewka, L.; Moseler, M.; A mesoscopic model for the wear in tetrahedral amorphous carbon under shear; in Proc. of 5th World Tribology Congress WTC 2013; Raparelli, T.; Gola, M. (Eds.); Italian Tribology Association AIT, Torino, Italy (2013) 736-737 Link

Walter, M.; Amann, T.; Li, K.; Kailer, A.; Rühe, J.; Moseler, M.; 1,3-Diketone fluids and their complexes with iron; Journal of Physical Chemistry A 117/16 (2013) 3369-3376 Link

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2012

Butenuth, A.; Moras, G.; Schneider, J.; Koleini, M.; Koppen, S.; Meissner, R.; Wright, L.B.; Walsh, T.R.; Ciacchi, C.L.; Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces; Physica Status Solidi B 249/2 (2012) 292-305 Link

Grönhagen, N.; Järvi, T.; Miroslawski, N.; Hövel, H.; Moseler, M.; Decay kinetics of cluster-beam-deposited metal particles; Journal of Physical Chemistry C 116/36 (2012) 19327-19334 Link

Järvi, T.; Nordlund, K.; Sputtering of freestanding metal nanocrystals, Nuclear Instruments and Methods in Physics Research, Section B. Beam interactions with materials and atoms; in Proc. of the 17th International Conference on Ion Beam Modification of Materials 272 (2012) 66-69 Link

Moseler, M.; Walter, M.; Oxidation of magnesia-supported Pd30 nanoclusters and catalyzed CO combustion: size-selected experiments and first-principles theory; Journal of Physical Chemistry C 116/17 (2012) 9594-9607 Link

Moseler, M.; Walter, M.; Yoon, B.; Landman, U.; Habibpour, V.; Harding, C.; Kunz, S.; Heiz, U.; Oxidation state and symmetry of magnesia-supported Pd13Ox nanocatalysts influence activation barriers of CO oxidation; Journal of the American Chemical Society 134/18 (2012) 7690-7699 Link

Pastewka, L.; Mrovec, M.; Moseler, M.; Gumbsch, P.; Bond order potentials for fracture, wear, and plasticity; MRS Bulletin 37/5 (2012), 493-503 Link

Pastewka, L.; Sharp, T.A.; Robbins, M.O.; Seamless elastic boundaries for atomistic calculations; Physical Review B 86/7 (2012) 075459 1-12 Link

Polvi, J.; Luukkonen, P.; Nordlund, K.; Järvi, T.; Kemper, T.; Sinnott, S.; Primary radiation defect production in polyethylene and cellulose; Journal of Physical Chemistry B 116/47 (2012) 13932-13938 Link

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2011

Costelle, L.; Järvi, T.; Räisänen, M.; Tuboltsev, V.; Binding of deposited gold clusters to thiol self-assembled monolayers on Au(111) surfaces; Applied Physics Letters 98/4 (2011) 043107 1-3 Link

Gosvami, N.; Feldmann, M.; Peguiron, J.; Moseler, M.; Schirmeisen, A.; Bennewitz, R.; Ageing of a microscopic sliding gold contact at low temperatures; Physical Review Letters 107 (2011) 144303 1-5 Link

Järvi, T. T.; Duin, van A. C.; Nordlund, K.; Goddard, W. A. III; Development of interatomic reaxFF potentials for Au-S-C-H systems; The Journal of Physical Chemistry A 115/37 (2011) 10315-10322 Link

Järvi, T. T.; Pastewka, L.; Mayrhofer, L.; Moseler, M.; Charge-transfer model for carbonaceous electrodes in polar environments; Physical Review B 83/16 (2011) 165418 1-6 Link

Kauzlaric, D.; Pastewka, L.; Meyer, H.; Heldele, R.; Schulz, M.; Weber, O.; Piotter, V.; Hausselt, J.; Greiner, A.; Korvink, J.G.; Smoothed particle hydrodynamics simulation of shear-induced powder migration in injection moulding; Philosophical transactions of the Royal Society A, Mathematical, physical, and engineering sciences 369/1944 (2011) 2320-2328 Link

Kit, O. O.; Pastewka, L.; Koskinen, P.; Revised periodic boundary conditions: Fundamentals, electrostatics, and the tight-binding approximation; Physical Review B 84 (2011) 155431 1-16 Link

Mayrhofer, L.; Bercioux, D.; Pseudospin-dependent scattering in carbon nanotubes; Physical Review B 84 (2011) 115126 1-5 Link

Moras, G.; Pastewka, L.; Gumbsch, P.; Moseler, M.; Formation and oxidation of linear carbon chains and their role in the wear of carbon materials; Tribology Letters 44 (2011) 355-365 Link

Moras, G.; Pastewka, L.; Walter, M.; Schnagl, J.; Gumbsch, P.; Moseler, M.; Progressive shortening of sp-hybridized carbon chains through oxygen-induced cleavage; Journal of Physical Chemistry C 115/50 (2011) 24653-24661 Link

Moseler, M.; Cervantes-Sodi, F.; Hofmann, S.; Csanyi, G.; Ferrari, A.; Dynamic catalyst restructuring during carbon nanotube growth; ACS Nano 4/12 (2010) 7587-7595 Link

Moseler, M.; Cervantes-Sodi, F.; Klemenz, A.; Hofmann, S.; Csanyi, G.; Ferrari, A.; Reply to »Comment on dynamic catalyst restructuring during carbon nanotube growth«; ACS NANO 5/2 (2011) 686-687 Link

Pastewka, L.; Moser, S.; Gumbsch, P.; Moseler, M.; Anisotropic mechanical amorphization drives wear in diamond; Nature Materials 10/1 (2011) 34-38 Link

Walter, M.; Moseler, M.; Whetten R. L.; Häkkinen, H.; A 58-electron superatom-complex model for the magic phosphine-protected gold clusters (Schmid-gold, nanogold®) of 1.4-nm dimension; Chemical Science 8 (2011) 1583-1587 Link

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2009-2010

Duffe S.; Grönhagen, N.; Patryarcha, L.; Sieben, B.; Yin, C.; von Issendorff, B.; Moseler, M.; Hövel, H.; Penetration of thin C60 films by metal nanoparticles; Nature Nanotechnology 5 (2010) 335-339 Link

Koller, S.; Mayrhofer, L; Grifoni, M.; Spin-dependent transport through interacting graphene armchair nanoribbons; New Journal of Physics 12/3 (2010) 033038 1-35 Link

Moras, G.; Choudhury, R.; Kermode, J. R.; Csányi, G.; Payne, M. C.; De Vita, A.; Hybrid quantum/classical modeling of material systems: the »learn on the fly« molecular dynamics scheme; in Trends in Computational Nanomechanics: Transcending Length and Time Scales, Dumictrica, T. (Ed.), Springer Netherlands Dordrecht (2010) 1-23 Link

Pastewka, L.; Peguiron, J.; Gumbsch, P.; Moseler, M.; Molecular dynamics simulation of gold solid film lubrication; International Journal of Materials Research 101/8 (2010) 981-988 Link

Pastewka, L.; Moser, S.; Moseler, M.; Atomistic insights into the running-in, lubrication, and failure of hydrogenated diamond-like carbon coatings; Tribology Letters 39/1 (2010) 49-61 Link

Walter, M.; Moseler, M.; How to observe the oxidation of magnesia supported Pd clusters by scanning tunneling microscopy; Physica status solidi (b) – basic solid state physics 247/5 (2010) 1016-1022 Link

Walter, M.; Moseler, M.; Determination of structure and electronic properties of free, supported and ligand protected metal clusters by density functional theory; in Schriften des Forschungszentrums Jülich NIC Symposium 2010, IAS Series, Forschungszentrum Jülich, Jülich (2010) 199-206 Link

Hormann, C.; Meier, S.; Moseler, M.; The importance of non-local shadowing for the topography evolution of a-C:H films grown by toluene based plasma enhanced chemical vapor deposition; The European physical journal, Condensed matter physics 69/2 (2009) 187-194 Link

Huber, B.; Moseler, M.; Kostko, O.; von Issendorff, B.; Structural evolution of the sodium cluster anions Na-20(-)-Na-57(-); Physical Review B 80/23 (2009) 235425 1-6 Link

Koller, S.; Mayrhofer, L.; Grifoni, M.; Graphene armchair nanoribbon single-electron transistors: the peculiar influence of end states; Europhysics Letters 85/5 (2009) 57001 Link

Pastewka, L.; Salzer, R.; Graff, A.; Altmann, F.; Moseler, M.; Surface amorphization of silicon during Ga+ focused-ion beam milling; Nuclear Instruments & methods in physics research, in Proc. of 9th International Conference on Computer Simulation of Radiation Effects in Solids, 267/18 (2009) 3072-3075 Link

Pastewka; L.; Koskinen, P.; Elsässer, C.; Moseler, M.; Understanding the microscopic processes that govern the charge-induced deformation of carbon nanotubes; Physical Review B, 80 (2009) 155428/1-15 Link

Pastewka, L.; Pou, P.; Perez, R.; Gumbsch, P.; Moseler, M.; Describing bond-breaking processes by reactive potentials: the importance of an environment-dependent interaction range; Physical Review B, 78/16, 161402 (2008) M81/2008 Link

Wonisch, A.; Kraft, T.; Moseler, M.; Riedel, H.; Effect of different particle size distributions on solid-state sintering; Journal of the American Ceramic Society 92/7 (2009); 1428-1434 Link

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2006-2007

Duffe, S.; Irawan, T.; Bieletzki, M.; Richter, T.; Sieben, B.; Yin, C.; von Issendorf, B.; Moseler, M.; Hövel, H.; Softlanding and STM imaging of Ag561 clusters on a C60 mono-layer; The European Physical Journal 45/3 (2007) 401-408 Link

Henrich, B.; Wonisch, A.; Kraft, T.; Moseler, M.; Riedel, H.; Discrete Element Simulations on the Influence of Rearrangement during Sintering; Acta Materialia 55, 753 (2007) Link

Henrich, B.; Cupelli, C.; Moseler, M.; Santer, M.; An adhesive DPD wall model for dynamic wetting; Europhys. Lett. 80, 60004 (2007) Link

Huber, B.; Moseler, M.; Predicting experimental signatures for the oxidation of magnesia supported palladium clusters by density functional theory; The European Physical Journal 45/3 (2007) 485-489 Link

Koskinen, P.; Häkkinen, H.; Huber, B.; v. Issendorff, B.; Moseler, M.; Liquid-Liquid Phase Coexistence in Gold Clusters: 2D or not 2D?; Physical Review Letters 98, 015701 (2007) Link

Kostko, O.; Huber, B.; Moseler, M.; von Issendorff, B.; Structure determination of medium-sized sodium clusters; Physical Review Letters 98, 043401 (2007) 1-4 Link

Mrovec, M.; Moseler, M.; Elsässer, C.; Gumbsch, P.; Atomistic modeling of hydrocarbon systems using analytic bond-order potentials; Progress in Materials Science 52, 131 (2007) Link

Wonisch, A.; Guillon, O.; Kraft, T.; Moseler, M.; Riedel, H.; Rödel, J.; Stress-induced anisotropy of sintering alumina: Discrete element modelling and experiments; Acta Materialia 55, 5187 (2007) Link

Yoon, B.; Koskinen, P.; Huber, B.; Kostko, O.; von Issendorff, B.; Häkkinen, H.; Moseler, M.; Landman, U.; Size-dependent Structural Evolution and Chemical Reactivity of Gold Clusters; Chem. Phys. Chem. 8/1 (2007) 157-161 Link

Bitzek, E.; Koskinen, P.; Gähler, F.; Moseler, M.; Gumbsch, P.; Structural Relaxation Made Simple; Physical Review letters 97/17 (2006) Link

Häkkinen, H.; Moseler, M.; 55-atom clusters of silver and gold: Symmetry breaking by relativistic effects; in Proc. of 4th International Conference, Computational materials science 35/6 (2006) 332-336 Link

Huber, B.; Koskinen, P.; Häkkinen, H.; Moseler, M.; Oxidation of magnesia-supported Pd-clusters leads to the ultimate limit of epitaxy with a catalytic function; Nature Materials 5/1 (2006) 44-47 Link

Huber, B.; Häkkinen, H.; Landman, U.; Moseler, M.; Oxidation of small gas phase Pd clusters: a density functional study; in Proc. of 4th International Conference, Computational materials science 35, (2006) 371-374 Link

Koskinen, P.; Häkkinen, H.; Sanna, S.; Frauenheim, T.; Seifert, G.; Moseler, M.; Density-functional based tight-binding study of small gold clusters; New Journal of Physical, online Journal 8, 9 (2006) 11 Link

Mundt, M.; Kummel, S.; Huber, B.; Moseler, M.; Relating photoelectron spectra to Kohn-Sham eigenvalues for sodium clusters; Physical Review B 73, 205407 (2006)

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2000-2005

Moseler, M.; Gumbsch, P.; Casiraghi, C.; Ferrari, A.; Robertson, J.; The ultrasmoothness of diamond-like carbon surfaces; Science 309/5740 (2005) 1545-1548 Link

Moseler, M.; Riedel, H.; Gumbsch, P.; Stäring, J.; Mehlig, B.; Understanding of the phase transformation from fullerite to amorphous carbon at the microscopic level; Physical Review Letter 94, 165503 (2005) Link

Häkkinen, H.; Moseler, M.; Kostko, O.; Morgner, N.; Astruc Hoffmann, M.; v. Issendorff, B.; Symmetry and electronic structure of noble-metal nanoparticles and the role of relativity; Physical Review Letter 93, 093401 (2004) Link

Moseler, M.; Huber, B.; Häkkinen, H.; Landman, U.; Wrigge, G.; Astruc Hoffmann, M.; v. Issendorff, B.; Thermal effects in the photoelectron spectra of Na(N-) clusters (N=4-19); Physical Review B 68/16 (2003) 6 Link

Häkkinen, H.; Moseler, M.; Landman, U.; Bonding in Cu, Ag and Au clusters: Relativistic effects, trends and surprises; Physical Review Letter 89, 033401 (2002)

Moseler, M.; Häkkinen, H.; Landman, U.; Supported magnetic nanoclusters: Softlanding of Pd clusters on a MgO surface; Physical Review Letter 89, 176103 (2002)

Santer, M.; Mehlig, B.; Moseler, M.; Optical response of two-dimensional electron fluids beyond the Kohn regime: Strong nonparabolic confinement and intense laser light; Physical Review Letter 89, 286801 (2002)

Moseler, M.; Häkkinen, H.; Barnett, R. N.; Landman, U.; Structure and magnetism of neutral and anionic palladium clusters; Physical Review Letter 86, 2545 (2001)

Moseler, M.; Häkkinen, H.; Landman, U.; Photoabsorption spectra of Nan+ clusters: line broadening mechanisms; Physical Review Letter 87, 053401 (2001)

Rattunde, O.; Moseler, M.; Häfele, A.; Kraft, J.; Rieser, D.; Haberland, H., Surface smooth-ing by energetic cluster impact; Journal of Applied Physics 90, 3226 (2001)

Moseler, M.; Landman, U.; Formation, Stability and Breakup of Nanojets; Science 289, 1165 (2000)

Moseler, M.; Rattunde, O.; Nordiek, J.; Haberland, H.; On the origin of surface smoothing by energetic cluster impact: molecular dynamics simulation and mesoscopic modelling; Nucl. Instruments & Methods B 164, 522 (2000)

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