
Publications of Jörg Neugebauer
All genres
Journal Article (294)
1.
Journal Article
105 (18), 184111 (2022)
Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping. Physical Review B 2.
Journal Article
105 (16), 064425 (2022)
Ab initio calculation of the magnetic Gibbs free energy of materials using magnetically constrained supercells. Physical Review B 3.
Journal Article
24, 013008 (2022)
Origins of the hydrogen signal in atom probe tomography: case studies of alkali and noble metals. New Journal of Physics 4.
Journal Article
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 5.
Journal Article
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 6.
Journal Article
144 (2), pp. 987 - 994 (2022)
Understanding Alkali Contamination in Colloidal Nanomaterials to Unlock Grain Boundary Impurity Engineering. Journal of the American Chemical Society 7.
Journal Article
Controlled Doping of Electrocatalysts through Engineering Impurities. Advanced Materials, 2203030 (2022)
8.
Journal Article
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 9.
Journal Article
7 (1), 34 (2021)
Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys. npj Computational Materials 10.
Journal Article
203, 114036 (2021)
Revealing atomic-scale vacancy-solute interaction in nickel. Scripta Materialia 11.
Journal Article
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 12.
Journal Article
27 (6), pp. 1454 - 1464 (2021)
Segmentation of Static and Dynamic Atomic-Resolution Microscopy Data Sets with Unsupervised Machine Learning Using Local Symmetry Descriptors. Microscopy and Microanalysis 13.
Journal Article
7 (1), 58 (2021)
Finite-size correction for slab supercell calculations of materials with spontaneous polarization. npj Computational Materials 14.
Journal Article
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 15.
Journal Article
5 (5), 053803 (2021)
B2 ordering in body-centered-cubic AlNbTiV refractory high-entropy alloys. Physical Review Materials 16.
Journal Article
126 (16), 166802 (2021)
Impact of Water Coadsorption on the Electrode Potential of H–Pt(1 1 1)-Liquid Water Interfaces. Physical Review Letters 17.
Journal Article
5 (4), 044605 (2021)
Efficient electronic passivation scheme for computing low-symmetry compound semiconductor surfaces in density-functional theory slab calculations. Physical Review Materials 18.
Journal Article
14 (8), 1837 (2021)
A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc. Materials 19.
Journal Article
126 (13), 136803 (2021)
Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach. Physical Review Letters 20.
Journal Article
31 (7), 2007668 (2021)
Beyond Solid Solution High‐Entropy Alloys: Tailoring Magnetic Properties via Spinodal Decomposition. Advanced Functional Materials