1. Institute of Chemical Research of Catalonia

Browsing by Subject Photophysics

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Showing results 1 to 20 of 57  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Aug-2019Bulk_BiVO4_2x2x2_supercell_PBE0-10_pbesol+u-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2; 13949:13950Single pointPBE0NORMCONS-176720.545692; eV
thumbnail.jpeg28-Aug-2019Bulk_BiVO4_2x2x2_supercell_PBE0-10_pbesol-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2; 13949:13950Single pointPBE0NORMCONS-176720.583867; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-1_001-surface_PBE0-10_pbesol+u-geo_single-poinHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBE0NORMCONS-132098.333962; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-1_001-surface_PBE0-10_pbesol-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBE0NORMCONS-
thumbnail.jpeg28-Aug-2019Localised-vacancy-1_001-surface_PBEsol+U_optimisationHegner, Franziska SimoneQuantumEspresso; 6.2Geometry optimizationPBESOLNORMCONS-131876.631261; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-1_001-surface_PBEsol+U_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-131876.631261; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-1_001-surface_PBEsol_optimisationHegner, Franziska SimoneQuantumEspresso; 6.2Geometry optimizationPBESOLNORMCONS-
thumbnail.jpeg28-Aug-2019Localised-vacancy-1_001-surface_PBEsol_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-
thumbnail.jpeg28-Aug-2019Localised-vacancy-2_001-surface_PBE0-10_pbesol+u-geo_single-poinHegner, Franziska SimoneQuantumEspresso; 6.2; 13949:13950Single pointPBE0NORMCONS-132098.583221; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-2_001-surface_PBE0-10_pbesol-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2; 13949:13950Single pointPBE0NORMCONS-132098.599898; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-2_001-surface_PBEsol+U_optimisationHegner, Franziska SimoneQuantumEspresso; 6.2Geometry optimizationPBESOLNORMCONS-131876.642521; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-2_001-surface_PBEsol+U_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-131876.642521; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-2_001-surface_PBEsol_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-
thumbnail.jpeg28-Aug-2019Localised-vacancy-3_001-surface_PBE0-10_pbesol+u-geo_single-poinHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBE0NORMCONS-132098.268363; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-3_001-surface_PBE0-10_pbesol-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBE0NORMCONS-132098.305192; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-3_001-surface_PBEsol+U_optimisationHegner, Franziska SimoneQuantumEspresso; 6.2Geometry optimizationPBESOLNORMCONS-131876.725059; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-3_001-surface_PBEsol+U_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-131876.725060; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-3_001-surface_PBEsol_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBESOLNORMCONS-
thumbnail.jpeg28-Aug-2019Localised-vacancy-4_001-surface_PBE0-10_pbesol+u-geo_single-poinHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBE0NORMCONS-132097.864273; eV
thumbnail.jpeg28-Aug-2019Localised-vacancy-4_001-surface_PBE0-10_pbesol-geo_single-pointHegner, Franziska SimoneQuantumEspresso; 6.2Single pointPBE0NORMCONS-132097.743432; eV
Showing results 1 to 20 of 57  next >