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
Khodayeki, S.; Maftuhin, W.; Walter, M., Force dependent barriers from analytic potentials within elastic environments, ChemPhysChem 13/19 (2022) e20220023, 8 pp. Link
Mondal, K.; Megha; Banerjee, A.; Fortunelli, A.; Walter, M.; Moseler, M., Ab initio modeling of the ZnO-Cu(111) interface, The Journal of Physical Chemistry C 126/1 (2022) 764-771 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