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Yang, J.; Todorova, M.; Neugebauer, J.: Comparative analysis of surface phase diagrams in aqueous environment: Implicit vs explicit solvation models. The Journal of Chemical Physics 160 (16), 164715 (2024)

Chakraborty, P.; Mouton, I.; Gault, B.; Tehranchi, A.; Neugebauer, J.; Hickel, T.: Effect of Sn on stacking fault energies in zirconium and its hydrides. Physical Review Materials 8 (3), 033605 (2024)

Zhu, L.-F.; Srinivasan, P.; Gong, Y.; Hickel, T.; Grabowski, B.; Körmann, F.; Neugebauer, J.: Melting properties of the refractory metals V and W and the binary VW alloy fully from first principles. Physical Review B 109, 094110 (2024)

Atila, A.; Bitzek, E.: Atomistic origins of deformation-induced structural anisotropy in metaphosphate glasses and its influence on mechanical properties. Journal of Non-Crystalline Solids 627, 122822 (2024)

Esakkiraja, N.; Vishwakarma, A.; Makineni, S. K.; Jayaram, V.; Hickel, T.; Divinski, S. V.; Paul, A.: Diffusion-controlled growth and microstructural evolution between Pt and Pd containing B2-NiAl bondcoats and Ni-based single crystal superalloy. Acta Materialia 266, 119687 (2024)

Kim, S.-H.; Bhatt, S.; Schreiber, D. K.; Neugebauer, J.; Freysoldt, C.; Gault, B.; Katnagallu, S.: Understanding atom probe’s analytical performance for iron oxides using correlation histograms and ab initio calculations. New Journal of Physics 26 (3), 033021 (2024)

Liu, J.; Li, B.-S.; Gardner, H.; Gong, Y.; Liu, F.; He, G.; Moorehead, M.; Parkin, C.; Couet, A.; Wilkinson, A. J. et al.; Armstrong, D. E. .: Origin of age softening in the refractory high-entropy alloys. Science Advances 9 (49), eadj1511 (2024)

Pan, Z.; Atila, A.; Bitzek, E.; Wondraczek, L.: Topology of anisotropic glasses from persistent homology analysis. Journal of Non-Crystalline Solids 627, 122801 (2024)

Surendralal, S.; Todorova, M.; Neugebauer, J.: Laterally Resolved Free Energy Profiles and Vibrational Spectra of Chemisorbed H Atoms on Pt(111). Journal of Chemical Theory and Computation 20 (5), pp. 2192 - 2201 (2024)

Dsouza, R.; Poul, M.; Huber, L.; Swinburne, T. D.; Neugebauer, J.: Sampling-free computation of finite temperature material properties in isochoric and isobaric ensembles using the mean-field anharmonic bond model. Physical Review B 109, 064108 (2024)

Hieke, S. W.; Frank, A.; Duarte, M. J.; Gopalan, H.; Patil, P.; Wetegrove, M.; Rohloff, M.; Kruth, A.; Pistidda, C.; Dornheim, M. et al.; Taube, K.; Dehm, G.; Scheu, C.: Stability and Failure Mechanisms of Al₂O₃|Al Bilayer Coatings Exposed to 300 Bar Hydrogen at 673 K. Advanced Engineering Materials 26 (4), 2300619 (2024)

Neuß, D.; McCaroll, I.; Zhang, S.; Woods, E.; Delis, W. J.; Tanure, L.; Springer, H.; Sandlöbes, S.; Yang, J.; Todorova, M. et al.; Zander, D.; Scheu, C.; Schneider, J. M.; Hans, M.: High-resolution chemical and structural characterization of the native oxide scale on a Mg-based alloy. Corrosion Science 227, 111776 (2024)

Schneider, M.; Couzinie, J.-P.; Shalabi, A.; Ibrahimkhel, F.; Ferrari, A.; Koermann, F.; Laplanche, G.: Effect of stacking fault energy on the thickness and density of annealing twins in recrystallized FCC medium and high-entropy alloys. Scripta Materialia 240, 115844 (2024)

Freter, L.; Lymperakis, L.; Schnedler, M.; Eisele, H.; Jin, L.; Liu, J.; Sun, Q.; Dunin-Borkowski, R. E.; Ebert, P.: Composition dependence of intrinsic surface states and Fermi-level pinning at ternary AlxGa1−xN m-plane surfaces. Journal of Vacuum Science & Technology A 42 (2), 023202 (2024)

Best, J. P.; Kanjilal, A.; Ghafarollahi, A.; Rehman, U.; Tian, C.; Bishara, H.; Bhat, M. K.; Christiansen, L.; Bitzek, E.; Stein, F. et al.; Dehm, G.: Fracture of the C15 CaAl₂ Laves phase at small length scales. Journal of Materials Science 59, pp. 12677 - 12694 (2024)

Geng, X.; Vega-Paredes, M.; Lu, X.; Chakraborty, P.; Li, Y.; Scheu, C.; Wang, Z.; Gault, B.: Concave Grain Boundaries Stabilized by Boron Segregation for Efficient and Durable Oxygen Reduction. Advanced Materials, 2404839 (2024)

Bitzek, E.: Unraveling the Origins of Fracture Toughness by integrating Micromechanical Testing & Atomistic Simulations. ECI Nanomechanical Testing in Materials Research and Development IX, Giardini Naxos, Messina Sicily, Italy (2024)

Bitzek, E.: Atoms, Defects & Microstructure: Studying Mechanical Properties with Atomistic Simulations. SAFRAN TECH, Paris Saclay, France (2024)

Dsouza, R.; Huber, L.; Swinburne, T. D.; Neugebauer, J.: Sampling-free thermodynamics in bulk crystalline metals from the mean-field anharmonic bond model. The 11th International Conference on Multiscale Materials Modeling, Prague, Czech Republic (2024)