Showing 1–20 of 43 results
/ Date/ Name
May 29, 2018van der Waals forces control the internal chemical structure of monolayers within ABP2X6 lamellar materialsAug 28, 2017Machine learning the band gap properties of kesterite I$_2$-II-IV-V$_4$ quaternary compounds for photovoltaics applicationsJul 30, 1996Structure and stability of a high-coverage (1x1) oxygen phase on Ru(0001)Apr 21, 2004Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functionsNov 2, 2014Re-visiting the O/Cu(111) system -- When metastable surface oxides could become an issue!May 13, 2003Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalystFeb 14, 2024Role-Playing Simulation Games using ChatGPTSep 26, 2001Metastable precursors during the oxidation of the Ru(0001) surfaceDec 12, 2002Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculationsNov 27, 1996Study of CO Oxidation over Ru(0001) at High Gas PressuresNov 27, 1996Mechanism of efficient carbon monoxide oxidation at Ru(0001)Oct 3, 2025Kolmogorov-Arnold Networks in Thermoelectric Materials DesignNov 6, 2008Ag-Cu alloy surfaces in an oxidizing environment: a first-principles studyApr 6, 2018Superconductivity in intercalated buckled two-dimensional materials: KGe$_2$Aug 15, 1999Towards a first-principles theory of surface thermodynamics and kineticsOct 31, 1995Theoretical study of O adlayers on Ru(0001)May 16, 2017First principles investigation of quantum emission from hBN defectsJan 22, 2007Magneto-resistivity model and ionization energy approximation for ferromagnetsMay 21, 2021Band-gap engineering, magnetic behavior and Dirac-semimetal character in the MoSi2N4 nanoribbon with armchair and zigzag edgesSep 20, 2013CHx adsorption (x=1-4) and thermodynamic stability on CeO2(111) surface: A first-principles investigation