Showing 1–10 of 10 results
/ Date/ Name
Jul 23, 2019Revealing the role of van der Waals interactions in thiophene adsorption on copper surfacesFeb 22, 2017Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocalityNov 8, 2024Vacancy-Induced Quantum Properties in 2D Silicon Carbide: Atomistic insights from semi-local and hybrid DFT calculationsJul 14, 2018Re-thinking CO adsorption on transition-metal surfaces: Density-driven error?Dec 4, 2025Benchmarking Universal Machine Learning Interatomic Potentials for Supported Nanoparticles: Decoupling Energy Accuracy from Structural ExplorationJun 25, 2025Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and DensityJan 21, 2025Dynamic Metal-Support Interaction Dictates Cu Nanoparticle Sintering on Al$_2$O$_3$ SurfacesJan 26, 2026Accelerated design of proton exchange membranes for green hydrogen production with artificial intelligenceOct 15, 2024Towards chemical accuracy for chemi- and physisorption with an efficient density functionalMay 6, 2026From Bulk to Surface: Structure and Dynamics of Amorphous Alumina from Deep Potential Molecular Dynamics