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Publications by Axel van de Walle

Predicted Electronic and Thermodynamic Properties of a Newly Discovered Zn8Sb7Phase

Journal of the American Chemical Society
BiochemistryColloidCatalysisChemistrySurface Chemistry
2011English

Combined Computational and Experimental Investigation of High Temperature Thermodynamics and Structure of Cubic ZrO2 and HfO2

Scientific Reports
Multidisciplinary
2018English

Prediction of the Material With Highest Known Melting Point Fromab Initiomolecular Dynamics Calculations

Physical Review B
2015English

Vibrational Thermodynamics: Coupling of Chemical Order and Size Effects

Modelling and Simulation in Materials Science and Engineering
Mechanics of MaterialsMaterials ScienceCondensed Matter PhysicsSimulationComputer Science ApplicationsModeling
2000English

First-Principles Phase Stability Calculations of Pseudobinary Alloys of (Al,Zn)3Ti With L12, D022, and D023 Structures

Journal of Phase Equilibria and Diffusion
AlloysMaterials ChemistryCondensed Matter PhysicsMetals
2007English

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Publisher Correction: Theory-Guided Design of Catalytic Materials Using Scaling Relationships and Reactivity Descriptors

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