Publikationen von Jörg Neugebauer
Alle Typen
Zeitschriftenartikel (314)
21.
Zeitschriftenartikel
6 (1), 014403 (2022)
Unveiling nonmonotonic chemical trends in the solubility of H in complex Fe–Cr–Mn carbides by means of ab initio based approaches. Physical Review Materials 22.
Zeitschriftenartikel
105 (1), 014103 (2022)
Limitations of empirical supercell extrapolation for calculations of point defects in bulk, at surfaces, and in two-dimensional materials. Physical Review B 23.
Zeitschriftenartikel
144 (2), S. 987 - 994 (2022)
Understanding Alkali Contamination in Colloidal Nanomaterials to Unlock Grain Boundary Impurity Engineering. Journal of the American Chemical Society 24.
Zeitschriftenartikel
Accurate computation of chemical contrast in field ion microscopy. Condensed Matter: Materials Science (2022)
25.
Zeitschriftenartikel
Controlled Doping of Electrocatalysts through Engineering Impurities. Advanced Materials, 2203030 (2022)
26.
Zeitschriftenartikel
Computationally accelerated experimental materials characterization -- drawing inspiration from high-throughput simulation workflows. Condensed Matter: Materials Science (2022)
27.
Zeitschriftenartikel
30 (1), 015002 (2021)
MEAM interatomic potentials of Ni, Re, and Ni–Re alloys for atomistic fracture simulations. Modelling and Simulation in Materials Science and Engineering 28.
Zeitschriftenartikel
7 (1), 34 (2021)
Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys. npj Computational Materials 29.
Zeitschriftenartikel
203, 114036 (2021)
Revealing atomic-scale vacancy-solute interaction in nickel. Scripta Materialia 30.
Zeitschriftenartikel
205, 114213 (2021)
Corrigendum to Revealing atomic-scale vacancy-solute interaction in nickel (Scripta Materialia (2021) 203, (114036) (S135964622100316X), (10.1016/j.scriptamat.2021.114036)). Scripta Materialia 31.
Zeitschriftenartikel
27 (6), S. 1454 - 1464 (2021)
Segmentation of Static and Dynamic Atomic-Resolution Microscopy Data Sets with Unsupervised Machine Learning Using Local Symmetry Descriptors. Microscopy and Microanalysis 32.
Zeitschriftenartikel
7 (1), 58 (2021)
Finite-size correction for slab supercell calculations of materials with spontaneous polarization. npj Computational Materials 33.
Zeitschriftenartikel
5 (7), 073801 (2021)
Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials. Physical Review Materials 34.
Zeitschriftenartikel
5 (5), 053803 (2021)
B2 ordering in body-centered-cubic AlNbTiV refractory high-entropy alloys. Physical Review Materials 35.
Zeitschriftenartikel
126 (16), 166802 (2021)
Impact of Water Coadsorption on the Electrode Potential of H–Pt(1 1 1)-Liquid Water Interfaces. Physical Review Letters 36.
Zeitschriftenartikel
5 (4), 044605 (2021)
Efficient electronic passivation scheme for computing low-symmetry compound semiconductor surfaces in density-functional theory slab calculations. Physical Review Materials 37.
Zeitschriftenartikel
14 (8), 1837 (2021)
A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc. Materials 38.
Zeitschriftenartikel
126 (13), 136803 (2021)
Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach. Physical Review Letters 39.
Zeitschriftenartikel
31 (7), 2007668 (2021)
Beyond Solid Solution High‐Entropy Alloys: Tailoring Magnetic Properties via Spinodal Decomposition. Advanced Functional Materials 40.
Zeitschriftenartikel
187 (11), 110065 (2021)
A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science