David Waroquiers

Materials Science · Physical Sciences

17h-index2.2kcitations44works15.52yr avg
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Research Topics

Machine Learning in Materials Science(15), X-ray Diffraction in Crystallography(8), ZnO doping and properties(7), Semiconductor materials and devices(5), Catalysis and Oxidation Reactions(5)

Publications44 total

Jobflow: Computational Workflows Made Simple
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
Jobflow: Computational Workflows Made Simple
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials
The Journal of Chemical Physics·2025· 5 citedOpen Access
Accelerated data-driven materials science with the Materials Project
Nature Materials·2025· 85 citedOpen Access
Composition-Dependent Voltage-Driven OFF-ON Switching of Ferromagnetism in Co–Ni Oxide Microdisks
ACS Applied Materials & Interfaces·2025Open Access
Atomate2: Modular workflows for materials science
2025· 8 citedOpen Access
Atomate2: modular workflows for materials science
Digital Discovery·2025· 19 citedOpen Access
Correction: Atomate2: modular workflows for materials science
Digital Discovery·2025Open Access
Hydrogen Evolution Reaction of Electrodeposited Ni‐W Films in Acidic Medium and Performance Optimization Using Machine Learning
ChemSusChem·2024· 7 citedOpen Access
Jobflow: Computational Workflows Made Simple
The Journal of Open Source Software·2024· 31 citedOpen Access
OPTIMADE, an API for exchanging materials data
Repository KITopen (Karlsruhe Institute of Technology)·2021· 91 citedOpen Access
<i>ChemEnv</i> : a fast and robust coordination environment identification tool
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials·2020· 43 citedOpen Access
materialsproject/pymatgen: v2020.4.2
2020Open Access
The Limited Predictive Power of the Pauling Rules
Angewandte Chemie International Edition·2020· 83 citedOpen Access
The Limited Predictive Power of the Pauling Rules
Angewandte Chemie·2020· 43 citedOpen Access
Data corresponding to the publication "The limited predictive power of the Pauling Rules"
Zenodo (CERN European Organization for Nuclear Research)·2020Open Access
Data corresponding to the publication "The limited predictive power of the Pauling Rules"
Figshare·2020Open Access
ChemEnv : A Fast and Robust Coordination Environment Identification Tool
2019· 2 citedOpen Access
ChemEnv : A Fast and Robust Coordination Environment Identification Tool
2019· 2 citedOpen Access
The Limited Predictive Power of the Pauling Rules
2019· 1 citedOpen Access
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Frequent Co-authors

Gian‐Marco Rignanese(37), Geoffroy Hautier(28), Xavier Gonze(18), Janine George(16), Guido Petretto(15), Matteo Giantomassi(13), Martin Stankovski(10), Anna Miglio(10), Davide Di Stefano(9), Kristin A. Persson(8), Anubhav Jain(7), Michel Côté(6), Gabriel Antonius(6), Matthew K. Horton(6), Alex M. Ganose(6), Samuel Poncé(5), Francesco Ricci(5), Ryan Kingsbury(5), Mingjian Wen(5), Janosh Riebesell(5)