Recent developments in the ABINIT software package

Xavier Gonze, F. Jollet, Flavio Abreu Araujo, +52

Computer Physics Communications

Software MaintenanceSoftware RepositoryEngineeringProgram AnalysisSoftware Testing +8

Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States

Daniel Bilc, Geoffroy Hautier, David Waroquiers, +2

Physical Review Letters

Statistical Analysis of Coordination Environments in Oxides

David Waroquiers, Xavier Gonze, Gian‐Marco Rignanese, +8

Chemistry of Materials

Materials ScienceCrystal StructureChemical KineticsCoordination EnvironmentsLocal Environment +11

How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis

Geoffroy Hautier, Anna Miglio, David Waroquiers, +2

Chemistry of Materials

EngineeringLow Effective MassSolid-state ChemistryComputational ChemistryChemistry +18

Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory

David Waroquiers, Aurélien Lherbier, Anna Miglio, +6

Physical Review B

EngineeringComputational ChemistryElectronic StructureSemiconductorsTen Crystalline Materials +15

OPTIMADE, an API for exchanging materials data

Casper Welzel Andersen, Rickard Armiento, Evgeny Blokhin, +52

Repository KITopen (Karlsruhe Institute of Technology)

EngineeringMaterial SelectionMaterial SystemMaterial HandlingOptimade Api +18

The Limited Predictive Power of the Pauling Rules

Janine George, David Waroquiers, Davide Di Stefano, +3

Angewandte Chemie International Edition

Mathematical ProgrammingComputational Complexity TheoryEngineeringComputational ComplexityProbabilistic Computation +15

<i>ChemEnv</i> : a fast and robust coordination environment identification tool

David Waroquiers, Janine George, Matthew K. Horton, +5

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials

The Limited Predictive Power of the Pauling Rules

Janine George, David Waroquiers, Davide Di Stefano, +3

Angewandte Chemie

Mathematical ProgrammingComputational Complexity TheoryEngineeringComputational ComplexityProbabilistic Computation +15

Jobflow: Computational Workflows Made Simple

Andrew Rosen, Max C. Gallant, Janine George, +11

The Journal of Open Source Software