The atomic simulation environment—a Python library for working with atoms

Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist, +31

Journal of Physics Condensed Matter

EngineeringMaterial SimulationSimulationComputational ChemistryMolecular Dynamics +17

Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery

Jens S. Hummelshøj, Jakob Blomqvist, Soumendu Datta, +6

The Journal of Chemical Physics

Free EnergyOxygen ElectrodeChemical EngineeringElectric BatteryEngineering +13

Ab initio thermodynamics of zirconium hydrides and deuterides

Pär A.T. Olsson, A.R. Massih, Jakob Blomqvist, +2

Computational Materials Science

EngineeringPhysicsNatural SciencesZirconium HydridesPhysical Chemistry +6

Ab initio thermodynamics investigation of titanium hydrides

Pär A.T. Olsson, Jakob Blomqvist, Christina Bjerkén, +1

Computational Materials Science

Materials ScienceHigh Temperature MaterialsEngineeringThermodynamicsHydrogen +2

Observations of temperature stability of γ-zirconium hydride by high-resolution neutron powder diffraction

Zhiyang Wang, A. Steuwer, Nanxi Liu, +7

Journal of Alloys and Compounds

Materials ScienceNuclear CeramicEngineeringγ-Zirconium HydrideApplied Physics +3

Observation of the δ to ε Zr‐hydride transition by in‐situ synchrotron X‐ray diffraction

Tuerdi Maimaitiyili, A. Steuwer, Jakob Blomqvist, +5

Crystal Research and Technology

X-ray CrystallographyMaterials ScienceExperimental ResultsX-ray SpectroscopyEngineering +13

In situ observation of γ-ZrH formation by X-ray diffraction

Tuerdi Maimaitiyili, Christina Bjerkén, A. Steuwer, +4

Journal of Alloys and Compounds

Materials ScienceEngineeringX-ray DiffractionApplied PhysicsMicrostructure

Intergranular fracture of tungsten containing phosphorus impurities: A first principles investigation

Pär A.T. Olsson, Jakob Blomqvist

Computational Materials Science

Materials EngineeringMaterials ScienceEngineeringCorrosionFirst Principles Investigation +6

The preparation of Zr-deuteride and phase stability studies of the Zr-D system

Tuerdi Maimaitiyili, A. Steuwer, Christina Bjerkén, +4

Journal of Nuclear Materials

Materials ScienceEngineeringZr-d SystemChemistryChemical Kinetics +1

<i>In situ</i>hydrogen loading on zirconium powder

Tuerdi Maimaitiyili, Jakob Blomqvist, A. Steuwer, +5

Journal of Synchrotron Radiation

Materials ScienceHydrogen Energy TechnologyChemical EngineeringPure Zirconium PowderEngineering +13