Thermodynamic stability of PdO surfaces

Jutta Rogal, Karsten Reuter, Matthias Scheffler

Physical Review B

Kinetic Hindrance during the Initial Oxidation of Pd(100) at Ambient Pressures

Edvin Lundgren, Johan Gustafson, Anders Mikkelsen, +7

Physical Review Letters

Materials ScienceMaterials EngineeringEngineeringSurface X-ray DiffractionSurface Chemistry +12

The Pd()–R27°-O surface oxide revisited

M. Todorova, Edvin Lundgren, Volker Blüm, +8

Surface Science

EngineeringSurface ChemistrySurface AnalysisSurface Science–R27°-o Surface +2

Diffusion of solutes in fcc Cobalt investigated by diffusion couples and first principles kinetic Monte Carlo

Steffen Neumeier, Hamad ur Rehman, J. Neuner, +6

Acta Materialia

EngineeringDiffusion ResistanceApplied PhysicsDiffusion CouplesDiffusion Process +6

Solid-state dimer method for calculating solid-solid phase transitions

Penghao Xiao, Daniel Sheppard, Jutta Rogal, +1

The Journal of Chemical Physics

Phase TransitionsEngineeringPotential Energy SurfaceMaterial SimulationComputational Chemistry +15

First-Principles Statistical Mechanics Study of the Stability of a Subnanometer Thin Surface Oxide in Reactive Environments: CO Oxidation at Pd(100)

Jutta Rogal, Karsten Reuter, Matthias Scheffler

Physical Review Letters

EngineeringOxidation ResistanceChemistryCatalyst ActivationChemical Engineering +17

On the role of Re in the stress and temperature dependence of creep of Ni-base single crystal superalloys

P. Wollgramm, Hinrich Buck, K. Neuking, +5

Materials Science and Engineering A

Materials ScienceEngineeringSuperalloySevere Plastic DeformationMechanical Engineering +4

Neural-Network-Based Path Collective Variables for Enhanced Sampling of Phase Transformations

Jutta Rogal, Elia Schneider, Mark E. Tuckerman

Physical Review Letters

EngineeringEnhanced SamplingMaterial SimulationMultiscale MaterialComputational Chemistry +17

Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces

A. Kiejna, Georg Kresse, Jutta Rogal, +3

Physical Review B

EngineeringComputational ChemistryChemistryNumerical SimulationFrozen-core Approximation Approaches +21

CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study

Jutta Rogal, Karsten Reuter, Matthias Scheffler

Physical Review B

EngineeringOxidation ResistanceChemistryChemical EngineeringCo Oxidation +16