Showing 1–20 of 72 results
/ Date/ Name
Feb 25, 2006Static dielectric properties of carbon nanotubes from first principlesJun 23, 2015Effects of sublattice symmetry and frustration on ionic transport in garnet solid electrolytesMar 24, 2020AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenanceJul 28, 2020Accurate and scalable multi-element graph neural network force field and molecular dynamics with direct force architectureJul 17, 2020Spectral denoising for unsupervised analysis of correlated ionic transportJan 8, 2021E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic PotentialsJun 3, 2021Active learning of reactive Bayesian force fields: Application to heterogeneous hydrogen-platinum catalysis dynamicsJul 9, 2021Microscopic picture of paraelectric perovskites from structural prototypesFeb 6, 2019Unsupervised landmark analysis for jump detection in molecular dynamics simulationsNov 17, 2022Fast Uncertainty Estimates in Deep Learning Interatomic PotentialsJan 9, 2024Unbiased Atomistic Predictions of Crystal Dislocation Dynamics using Bayesian Force FieldsAug 1, 2024Atomistic simulations of out-of-equilibrium quantum nuclear dynamicsJul 14, 2014Insights and challenges of applying the $GW$ method to transition metal oxidesApr 5, 2015AiiDA: Automated Interactive Infrastructure and Database for Computational ScienceJun 12, 2025Coupled reaction and diffusion governing interface evolution in solid-state batteriesFeb 25, 2025Incongruent Melting and Phase Diagram of SiC from Machine Learning Molecular DynamicsDec 3, 2025Quantum theory of nonlinear phononicsMay 13, 2022The Design Space of E(3)-Equivariant Atom-Centered Interatomic PotentialsApr 11, 2022Learning Local Equivariant Representations for Large-Scale Atomistic DynamicsMar 29, 2022Engineering ideal helical topological networks in stanene via Zn decoration