Publications: Multiscale modeling and tribosimulation

Publications

2021-2022

Badorrek, J.; Walter, M., Computational study on noncovalent interactions between (n, n) single-walled carbon nanotubes and simple lignin model-compounds, Journal of Computational Chemistry 43/5 (2022) 340-348 Link

Falk, K.; Reichenbach, T.; Gkagkas, K.; Moseler, M.; Moras, G., Relating dry friction to interdigitation of surface passivation species: a molecular dynamics study on amorphous carbon, Materials 15/9 (2022) Art. 3247, 17 pp. Link

Fiedler, J.; Walter, M.; Buhmann, S. Y., Effective screening of medium-assisted van der Waals interactions between embedded particles, The Journal of Chemical Physics 154/10 (2021) 104102 1-10 Link

Goga, N.; Mayrhofer, L.; Tranca I.; Nedea, S.;Heijmans, K.; Ponnuchamy, V.; Vasilateanu, A., A review of recent developments in molecular dynamics simulations of the photoelectrochemical water splitting process, Catalysts 11/7 (2021) Art. 807, 25 pp. Link

Higuchi, Y.; Asano, Y.; Kuwahara, T. ; Hishida, M., Rotational dynamics of water at phospholipid bilayer depending on the head groups studied by molecular dynamics simulations, Langmuir 37/17 (2021) 5329-5338 Link

Klemenz, A.; Mayrhofer, L.; Lenczowski, B.; Moseler, M., Carbon nanotubes as fillers for composites with enhanced thermal conductivity, Physical Review Materials 5/8 (2021) 086001 1-7 Link

Kuwahara, T.; Long, Y.; De Barros Bouchet, M.-I.; Martin, J. M.; Moras, G.; Moseler, M., Superlow friction of a-C:H coatings in vacuum: passivation regimes and structural characterization of the sliding interfaces, Coatings 11/9 (2021) Artikel 1069, 15 pp. Link

Long, Y.; Kuwahara, T.; De Barros Bouchet, M.-I.; Ristić, A.; Dörr, N.; Lubrecht, T.; Dupuy, L.; Moras, G.; Martin, J. M.; Moseler, M., In situ synthesis of graphene nitride nanolayers on glycerol-lubricated Si3N4 for superlubricity applications, ACS Applied Nano Materials 4/3 (2021) 2721-2732 Link

Raisch, M.; Maftuhin, W.; Walter, M.; Sommer, M., A mechanochromic donor-acceptor torsional spring, Nature Communications 12 (2021) Art. 4243, 10 pp. Link

Reichenbach, T.; Moras, G.; Pastewka, L.; Moseler, M., Solid-phase silicon homoepitaxy via shear-induced amorphization and recrystallization, Physical Review Letters 127/12 (2021) 126101 1-6 Link

Salinas Ruiz, V. R.; Kuwahara, T.; Galipaud, J.; Masenelli-Varlot, K.; Hassine, M. B.; Héau, C.; Stoll, M.; Mayrhofer, L.; Moras, G.; Martin, J. M.; Moseler, M.; de Barros Bouchet, M.-I., Interplay of mechanics and chemistry governs wear of diamond-like carbon coatings interacting with ZDDP-additivated lubricants, Nature Communications 12 (2021) Art. 450, 15 pp. Link

Savio, D.; Hamann, J.; Romero, P. A.; Klingshirn, C.; Bactavatchalou, R.; Dienwiebel, M.; Moseler, M., Multiscale friction simulation of dry polymer contacts: Reaching experimental length scales by coupling molecular dynamics and contact mechanics, Tribology Letters 69/2 (2021) Art. 70, 16 pp. Link

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2020

Codrignani, A.; Savio, D.; Pastewka, L.; Frohnapfel, B.; van Ostayen, R., Optimization of surface textures in hydrodynamic lubrication through the adjoint method, Tribology International 148 (2020) Art. 106352, 12 pp. Link

Cui, K.; Mali, K. S.; Wu, D.; Feng, X.; Müllern, K.; Walter, M.; DeFeyter, S.; Mertens, S.F.L, Ambient bistable single dipole switching in a moleculmar monolayer, Angewandte Chemie. International Edition 59/33 (2020) 14049-14053 Link

Das, S.; Fiedler, J.; Stauffert, O.; Walter, M.; Buhmann, S.Y.; Presselt, M., Macroscopic quantum electrodynamics and density functional theory approaches to dispersion interactions between fullerenes, Physical Chemistry Chemical Physics PCCP 22/40 (2020) 23295-23306 Link

Falk, K.; Savio, D.; Moseler, M., Nonempirical free volume viscosity model for alkane lubricants under severe pressures, Physical Review Letters 124/10-13 (2020) 105501 1-6 Link

Gola, A.; Schwaiger, R.; Gumbsch, P.; Pastewka, L., Pattern formation during deformation of metallic nanolaminates, Physical Review Materials 4/1 (2020) 013603 1-8 Link

Hartl, B.; Sharma, S.; Brügner, O.; Mertens, S.F.L.; Walter, M.; Kahl, G., Reliable computational prediction of the supramolecular ordering of complex molecules under electrochemical conditions, Journal of Chemical Theory and Computation 18/6 (2020) 5227-5243 Link

Pham, C. V.; Liu, L.; Britton, B.; Walter, M.; Holdcroft, S.; Thiele, S., Stabilization of Li–S batteries with a lean electrolyte via ion-exchange trapping of lithium polysulfides using a cationic, polybenzimidazolium binder, Sustainable Energy & Fuels 4/3 (2020) 1180-1190 Link

Reichenbach, T.; Mayrhofer, L.; Kuwahara, T.; Moseler, M.; Moras, G., Steric effects control dry friction of H- and F-terminated carbon surfaces, ACS Applied Materials & Interfaces 12/7 (2020) 8805-8816 Link

Reichenbach, T.; Walter, M.; Moseler, M.; Hammer, B.; Bruix, A., Effects of gas-phase conditions and particle size on the properties of Cu(111)-supported ZnyOx particles revealed by global optimization and ab initio thermodynamics, The Journal of Physical Chemistry C 123/51 (2019) 30903-30916 Link

Walter, M.; Moseler, M., Ab initio wavelength-dependent raman spectra: Placzek approximation and beyond, Journal of Chemical Theory and Computation 16/1 (2020) 576-58 Link

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2019

Burk, L.; Walter, M.; Asmacher, A. C.; Gliem, M.; Moseler, M.; Mühlhaupt, R., Mechanochemically aminated multilayer graphene for carbon/polypropylene graft polymers and nanocomposites, eXPRESS Polymer Letters 13/3 (2019) 286-301 Link

Fiedler, J.; D.F. Parsons, D.F.; Burger, F.; Thiyam, P.; Walter, M.; Brevik, I.; Persson, C.; Buhmann S.; Boström, M., Impact of effective polarisability models on the near field interaction of dissolved greenhouse gases at ice and air interfaces, Physical Chemistry Chemical Physics PCCP 21/38 (2019) 21296-21304 Link

Fiedler, J.; Spallek, F.; Thiyam, P.; Persson, C.; Boström, M.; Walter, M.; Buhmann, S. Y., Dispersion forces in inhomogeneous planarly layered media: A one-dimensional model for effective polarizabilities, Physical Review A 99/6 (2019) 062512 1-10 Link

Ghassemizadeh, R.; Moore, B.; Momose, T.; Walter, M., Stability and ir spectroscopy of zwitterionic form of β-alanine in water clusters, The Journal of Physical Chemistry B 123/20 (2019) 4392-4399 Link

Held, A.; Moseler, M., Ab initio thermodynamics study of ambient gases reacting with amorphous carbon, Physical Review B 99/5 (2019) 054207 1-16 Link

Jana, R.; Savio, D.; Deringer, V.L.; Pastewka, L., Structural and elastic properties of amorphous carbon from simulated quenching at low rates, Modelling and Simulation in Materials Science and Engineering MSMSE 27/8 (2019) 085009 1-14 Link

Kuwahara, T.; Romero, P. A.; Makowski, S.; Weihnacht, V.; Moras, G.; Moseler, M., Mechano-chemical decomposition of organic friction modifiers with multiple reactive centres induces superlubricity of ta-C, Nature Communications 10 (2019) Artikel-Nr. 151, 11 pp. Link

Leduc, J.; Gönüllü, Y.; Ruoko, T.-P.; Fischer, T.; Mayrhofer, L.; Tkachenko, C.-L. D.; Held, A.; Moseler, M., Sanya, M., Electronically coupled uranium and iron oxide heterojunctions as efficient water oxidation catalysts, Advanced Functional Materials 29/50 (2019) 1905005 1-7 Link

Li, S.; Pastewka, L.; Gumbsch, P., Glass formation by severe plastic deformation of crystalline Cu|Zr nano-layers, Acta Materialia 165 (2019) 755-586 Link

Romero, P.; Mayrhofer, L.; Stoyanov P.; Merz, R.; Kopnarski, M.; Dienwiebel, M.; Moseler, M., Atomistic insights into lubricated tungsten/diamond sliding contacts, Frontiers in Mechanical Engineering 5 (2019) Artikel-Nr. 6, 11 pp. Link

Stauffert, O.; Izadnia, S.; Stienkemeier, F.; Walter, M., Optical signatures of pentacene in soft rare-gas environments, The Journal of Chemical Physics 150/24 (2019) 244703 1-9 Link

Stauffert, O.; Walter, M.; Berciu, M.; Krem, R. V., Substituent effects on the Su-Schrieffer-Heeger electron-phonon coupling in conjugated polyenes, Physical Review B 100/23 (2019) 235129 1-9 Link

Walter, M.; Vogel, M.; Zamudio-Bayer, V.; Lindbad, R.; Teichenbach, T.; Hirsch, K.; Langenberg, A.; Rittmann, J.; Kulesza, A.; Mitric, R.; Moseler, M.; Möller, T.; von Issendorff, B.; Lau, J. T., Experimental and theoretical 2p core-level spectra of size-selected gas-phase aluminum and silicon cluster cations: Chemical shifts, geometric structure, and coordination-dependent screening, Physical Chemistry Chemical Physics PCCP 21/12 (2019) 6651-6661 Link

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., Facile and efficient atomic hydrogenation enabled black TiO2 with enhanced photo-electrochemical activity via a favorably low-energy-barrier pathway, Advanced Energy Materials 9/33 (2019) 1900725 1-14 Link

Weber, B.; Suhina, T.; Junge, T.; Pastewka, L.; Brouwer, A.M.; Bonn, D., Molecular probes reveal deviations from Amontons' law in multi-asperity frictional contacts, Nature Communications 9/1 (2019) Artikel-Nr. 888, 7 pp. Link

Zhou, Y.; Moseler, M.; Müser, H., Solution of boundary-element problems using the fast-inertial-relaxation-engine method, Physical Review B 99/14 (2019) 144103 1-8 Link

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2018

Badorrek, J.; Walter, M.; Laborie, MP, Tuning intermolecular interaction between lignin and carbon nanotubes in fiber composites - a combined experimental and ab-initio modeling study, Journal of Renewable Materials 6/3 (2018) 325-335 Link

Brügner, O.; Walter, M., Temperature and loading rate dependent rupture forces from universal paths in mechanochemistry, Physical Review Materials 2/11 (2018) 113603 1-6 Link

Buchs, G.; Bercioux, D.; Mayrhofer, L.; Gröning, O., Confined electron and hole states in semiconducting carbon nanotube sub-10 nm artificial quantum dots, Carbon 132 (2018) 304-311 Link

Chellali, M.R.; Nandam, S.H.; Li, S.; Fawey, M.H.; Moreno-Pineda, E.; Velasco, L.; Boll, T.; Pastewka, L.; Kruk, R.; Gumbsch, P.; Hahn, H., Amorphous nickel nanophases inducing ferromagnetism in equiatomic Ni-Ti alloy, Acta Materialia 161 (2018) 47-53 Link

Gola, A.; Gumbsch, P.; Pastewka, L., Atomic-scale simulation of structure and mechanical properties of Cu1- xAgx | Ni multilayer systems, Acta Materialia 150 (2018) 236-247 Link

Greiner, C.; Liu, Z.; Schneider, R. ; Pastewka, L.; Gumbsch, P., The origin of surface microstructure evolution in sliding friction, Scripta Materialia 153 (2018) 63-67 Link

Klemenz, A.; Gola, A.; Moseler, M.; Pastewka, L., Contact mechanics of graphene-covered metal surfaces, Applied Physics Letters 112/6 (2018) 061601 1-12 Link

Kuwahara; T.; Moras, G.; Moseler, M., Role of oxygen functional groups in the friction of water-lubricated low-index diamond surfaces, Physical Review Materials 2/7 (2018) 073606 1-11 Link

Moras, G.; Klemenz, A.; Reichenbach, T.; Gola, A.; Uetsuka, H.; Moseler, M.; Pastewka, L., Shear melting of silicon and diamond and the disappearance of the polyamorphic transition under shear, Physical Review Materials 2/8 (2018) 083601 1-6 Link

Savio, D.; Falk, K.; Moseler, M., Slipping domains in water-lubricated microsystems for improved load support, Tribology International 120 (2018) 269-279 Link

Weber, B.; Suhina, T.; Junge, T.; Pastewka, L.;  Brouwer, A.M.; Bonn, D.,  Molecular probes reveal deviations from Amontons' law in multi-asperity frictional contacts, Nature Communications 9 (2018) Art. 888, 7 pp. Link

Würdemann, R.; Walter, M.,  Charge transfer excitations with range separated functionals using improved virtual orbitals, Journal of Chemical Theory and Computation 14/7 (2018) 3667-3676 Link

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2017

Amann, T.; Kailer, A.; Oberle, N.; Li, K.; Walter, M.; List, M.; Rühe, J.; Macroscopic superlow friction of steel and diamond-like carbon lubricated with a formanisotropic 1,3-diketone; ACS Omega 2/11 (2017) 8330-8342 Link

Brügner, O.; Reichenbach, T.; Sommer, M.; Walter, M.; Substituent correlations characterized by Hammett constants in the Spiropyran Merocyanine Transition; The Journal of Physical Chemistry A 121/13 (2017) 2683-2687 Link

Chan, N.; Balakrishna, S.G.; Klemenz, A.; Moseler, M.; Egberts, P.; Bennewitz, R.; Contrast in nanoscale friction between rotational domains of graphene on Pt(111); Carbon 113 (2017) 132-138 Link

Codrignani, A.; Savio, D.; Magagnato, F.; Frohnapfel, B.; A scaling parameter for pressure losses and thermal effects in lubricant flows with viscous dissipation; Tribology International 113 (2017) 238-244 Link

Cui, K.; Mali, K.S.; Wu, D.; Feng, X.; Müllen, K.; Walter, M.;  De Feyter, S.; Mertens, S.F.L., Reversible anion-driven switching of an organic 2D crystal at a solid–liquid interface, Small 13/46 (2017) 1702379 1-8 Link

Fiedler, J.; Thiyam, P.; Kurumbail, A.; Burger, F.A.; Walter, M.; Persson, C.; Brevik, I.; Parsons, D.F.; Boström, M.; Buhmann, S.Y., Effective polarizability models, The Journal of Physical Chemistry A 121/51 (2017) 9742-9751 Link

Jacobs, T.; Junge, T.; Pastewka, L.; Quantitative characterization of surface topography using spectral analysis; Surface Topography: Metrology and Properties 5/1 (2017) 013001 1-18 Link

Kuwahara, T.; Moras, G.; Moseler, M.; Friction regimes of water-lubricated diamond (111): role of interfacial ether groups and tribo-induced aromatic surface reconstructions; Physical Review Letters 119/9 (2017) 96101 1-6 Link

Schmidt, S.B.; Kempe, F.; Brügner, O.; Walter, M.; Sommer, M.; Alkyl-substituted spiropyrans: Electronic effects, model compounds and synthesis of aliphatic main-chain copolymers; Polymer Chemistry 8/35 (2017) 5407-5414 Link

Stauffert, O.; Ghassemizadeh, R.; Walter, M.; Spectroscopic signatures of triplet states in acenes; Journal of Physics B: Atomic, Molecular and Optical Physics 50/15 (2017) 154007 1-9 Link

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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

Gad, A.; Hoffmann, M. W. G.; Casals, O.; Mayrhofer, L.; Fabrega, C.; Caccamo, L.; Hernandez-Ramirez, F.; Mohajerani, M. S.; Moseler, M.; Shen, H.; Waag, A.; Prades, J. D.; Integrated strategy toward self-powering and selectivity tuning of semiconductor gas sensors; ACS Sensors 1/10 (2016) 1256-1264 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

Walter, M.; Moseler, M.; Pastewka, L.; Offset-corrected Δ-Kohn-Sham scheme for semiempirical prediction of absolute x-ray photoelectron energies in molecules and solids; Physical Review B 94/4 (2016) 041112 R 1-5 Link

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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.); Curran Associates, Inc. Red Hook, NY, USA (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.); Curran Associates, Inc. Red Hook, NY, USA (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 1-12 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 1-9 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.); Curran Associates, Inc. Red Hook, NY, USA (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. (Ed.) Curran Associates, Inc. Red Hook, NY, USA (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 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 107/14 (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 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 84/15 (2011) 155431 1-16 Link

Mayrhofer, L.; Bercioux, D.; Pseudospin-dependent scattering in carbon nanotubes; Physical Review B 84/11 (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 44/3 (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 Science2/8 (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 5/5 (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; Trends in Computational Nanomechanics. Challenges and Advances in Computational Chemistry and Physics Vol 9.; 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 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; Schriften des Forschungszentrums Jülich, IAS Series 3, Proc. of NIC Symposium 2010; Münster G.; Wolf, D.; Kremer, M. (Eds.); 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 B 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; EPL Europhysics Letters 85/5 (2009) 57001 1-6 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; Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atom 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 80/15 (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 (2008) 161402 1-4 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 55/2 (2007) 753-762

Henrich, B.; Cupelli, C.; Moseler, M.; Santer, M.; An adhesive DPD wall model for dynamic wetting; EPL Europhysics Letters 80/6 (2007) 60004 1-7 Link

Huber, B.; Moseler, M.; Predicting experimental signatures for the oxidation of magnesia supported palladium clusters by density functional theory; The European Physical Journal D 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 98/1 (2007) 015701 1-4 Link

Kostko, O.; Huber, B.; Moseler, M.; von Issendorff, B.; Structure determination of medium-sized sodium clusters; Physical Review Letters 98/4(2007)  043401 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 52/2-3 (2007) 230-254 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 55/15 (2007) 5187-5199 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; ChemPhysChem 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) 170201 1-4 Link

Häkkinen, H.; Moseler, M.; 55-atom clusters of silver and gold: Symmetry breaking by relativistic effects; Computational Materials Science 35/3 (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; Computational Materials Science 35/3 (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 Physics 8/9 (2006) 11 pp. Link

Mundt, M.; Kummel, S.; Huber, B.; Moseler, M.; Photoelectron spectra of sodium clusters: The problem of interpreting Kohn-Sham eigenvalues; Physical Review B 73/20 (2006) 205407 1-6 Link

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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 Letters 94/16 (2005) 165503 1-4 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 Letters 93/9 (2004) 093401 1-4 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 pp. Link

Häkkinen, H.; Moseler, M.; Landman, U.; Bonding in Cu, Ag and Au clusters: Relativistic effects, trends and surprises; Physical Review Letters 89/3 (2002) 033401 1-4

Moseler, M.; Häkkinen, H.; Landman, U.; Supported magnetic nanoclusters: Softlanding of Pd clusters on a MgO surface; Physical Review Letters 89/17 (2002) 176103 1-4

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 Letters 89/28 (2002) 286801 1-4

Moseler, M.; Häkkinen, H.; Barnett, R. N.; Landman, U.; Structure and magnetism of neutral and anionic palladium clusters; Physical Review Letters 86/12 (2001) 2545-2548

Moseler, M.; Häkkinen, H.; Landman, U.; Photoabsorption spectra of Nan+ clusters: line broadening mechanisms; Physical Review Letters 87/5 (2001) 053401 1-4

Rattunde, O.; Moseler, M.; Häfele, A.; Kraft, J.; Rieser, D.; Haberland, H.; Surface smoothing by energetic cluster impact; Journal of Applied Physics 90/7 (2001) 3226 -3231

Moseler, M.; Landman, U.; Formation, stability and breakup of nanojets; Science 289/5482 (2000) 1165-1169

Moseler, M.; Rattunde, O.; Nordiek, J.; Haberland, H.; On the origin of surface smoothing by energetic cluster impact: molecular dynamics simulation and mesoscopic modelling; Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 164-165 (2000) 522-536

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