Showing 21–40 of 66 results
/ Date/ Name
Oct 28, 1998Theory of Doping and Defects in III-V NitridesAug 16, 2024Accelerating ab initio melting property calculations with machine learning: Application to the high entropy alloy TaVCrWDec 8, 2021Automated optimization of convergence parameters in plane wave density functional theory calculations via a tensor decomposition-based uncertainty quantificationMay 20, 2019Segregation--Assisted Spinodal and Transient Spinodal Phase Separation at Grain BoundariesJun 11, 2021Understanding alkali contamination in colloidal nanomaterials to unlock grain boundary impurity engineeringMar 2, 2021Revealing atomic-scale vacancy-solute interaction in nickelFeb 23, 2022Ab initio calculation of the magnetic Gibbs free energy of materials using magnetically constrained supercellsFeb 8, 2018Anomalous phonon lifetime shortening in paramagnetic CrN caused by magneto-lattice coupling: A combined spin and ab initio molecular dynamics studyFeb 16, 2005Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound semiconductorsOct 5, 2006Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theoryMay 26, 2025A Python workflow definition for computational materials designJul 18, 2024On the origin of univalent Mg$^+$ ions in solution and their role in anomalous anodic hydrogen evolutionJul 8, 2022Systematic Atomic Structure Datasets for Machine Learning Potentials: Application to Defects in MagnesiumDec 21, 2022Accurate computation of chemical contrast in field ion microscopyApr 18, 2023A machine learning framework for quantifying chemical segregation and microstructural features in atom probe tomography dataFeb 28, 2022Machine learning-enabled high-entropy alloy discoveryOct 25, 2018Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentialsOct 6, 2005Energy Dependent Contrast in Atomic-Scale Spin-Polarized Scanning Tunneling Microscopy ofMn3N2(010): Experiment and First-Principles TheoryMay 13, 1997Clean and As-covered zinc-blende GaN (001) surfaces: Novel surface structures and surfactant behaviorFeb 10, 2025Electric Field-Induced Formation of a 2D Adatom Gas on Cryogenic Li Surfaces