Showing 1–20 of 66 results
/ Date/ Name
Nov 11, 2011Trends in the elastic response of binary early transition metal nitridesSep 14, 2022Ab initio vacancy formation energies and kinetics at metal surfaces under high electric fieldFeb 7, 2020Ab initio Description of Bond-Breaking in Large Electric FieldsJan 15, 2021Ab initio investigations of point and complex defect structures in B2-FeAlMar 1, 2022Controlled doping of electrocatalysts through engineering impuritiesFeb 8, 2017Temperature-dependent phonon spectra of magnetic random solid solutionsDec 29, 2017Advanced data mining in field ion microscopyOct 16, 2013Macroscopic Elastic Properties of Textured ZrN--AlN Polycrystalline Aggregates: From Ab initio Calculations to Grain-Scale InteractionsDec 9, 2022Computationally accelerated experimental materials characterization -- drawing inspiration from high-throughput simulation workflowsApr 2, 2025Temperature and misorientation-dependent austenite nucleation at ferrite grain boundaries in a medium manganese steel: role of misorientation-dependent grain boundary segregationFeb 1, 2024Roadmap on Data-Centric Materials ScienceJan 30, 2026Altermagnetic-Like Behavior and Enhanced Coercivity in Ferrimagnets at a Critical Point of an Extended Néel-DiagramNov 8, 2024First principles approaches and concepts for electrochemical systemsFeb 28, 2019Ab initio vibrational free energies including anharmonicity for multicomponent alloysApr 8, 2021Atomistic deformation behavior of single and twin crystalline Cu nanopillars with preexisting dislocationsMar 8, 2019Imaging individual solute atoms at crystalline imperfections in metalsFeb 13, 2023Quantification of electronic and magnetoelastic mechanisms of first-order magnetic phase transitions from first principles: application to caloric effects in La(Fe$_x$Si$_{1-x}$)$_{13}$Oct 15, 2013Ab initio study of point defects in NiTi-based alloysNov 10, 2008A comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dotsJan 2, 2008Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN