Showing 1–20 of 47 results
/ Date/ Name
Jul 7, 2010First-principles accurate total-energy surfaces for polar structural distortions of BaTiO3, PbTiO3, and SrTiO3: consequences to structural transition temperaturesAug 8, 2018Adsorption of Water on Fluorinated GrapheneAug 8, 2018Adsorption and Diffusion of F2 molecules on Pristine GrapheneDec 4, 2017New carbon allotropes in sp + sp$^3$ bonding networks consisting of C$_8$ cubesJun 17, 2003Exchange-correlation energy functional constructed from orbital-dependent coupling-constant-averaged pair correlation functionsOct 21, 2004Origin of spontaneous electric dipoles in homonuclear niobium clustersOct 10, 2017Density functional theory study on the dihydrogen bond cooperativity in the growth behavior of dimethyl sulfoxide clustersJun 9, 2005ab initio Study of Strain-Induced Ferroelectricity in SrTiO3Feb 3, 2026Ab initio Phase Diagram of Ta2O5Jan 21, 2011Multiple spin state analysis of magnetic nano grapheneJan 21, 2011Multiple spin state analysis applied to graphite-like carbon-based ferromagnetismDec 8, 2008Geometrical indications of adsorbed hydrogen atoms on graphite producing starlike and ellipsoidal features in scanning tunneling microscopy imagesMay 10, 2011Magnetic Counting Rule of Radical Carbon Edge Nano GrapheneMay 23, 2019Adsorption and Diffusion of H Atoms on beta-PtO2 Surface: The Role of Nuclear Quantum EffectsOct 25, 2020Topological Phase Transition Induced by Image Potential States in MXenes: A Theoretical InvestigationMay 15, 2014Exceptionally Long-ranged Lattice Relaxation in Oxygen-deficient Ta2O5Aug 31, 2017Theoretical Prediction of Two-Dimensional Functionalized MXene Nitrides as Topological InsulatorsDec 22, 2005Ferroics: magnetic-compass lattice and optical phonon dispersions of dipolar crystalsMar 24, 2004Ab initio Study of Valley Line on a Total-Energy Surface for Zone-Center Distortions of Ferroelectric Perovskite Oxides BaTiO3 and PbTiO3Aug 6, 2004Interpretation of Hund's multiplicity rule for the carbon atom