output
20232025
most citedAbinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials

28 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

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Showing cond-mat.mtrl-sciShow all

4 papers · 1 filter

cond-mat.mtrl-sci2025★ 28 cited

Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials

Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71

Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…

cond-mat.mtrl-sci2025★ 6 cited

A Combined DFT and MD Study on Interface Stability in Ferrite-Cementite Systems

Pablo Canca, Chu-Chun Fu, Christophe J. Ortiz +1

Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extrem…

cond-mat.mtrl-sci2024★ 4 cited

Impact of oxygen ordering on titanium lattice parameters

Martin S. Talla Noutack, Fabienne Amann, Sophie Nowak +6

Variations with oxygen concentration of titanium lattice parameters are obtained by means of ab initio calculations, considering the impact of oxygen ordering. The quasiharmonic ap…

cond-mat.mtrl-sci2023

Thermal Reconversion of Oxidised Lead White in Mural Paintings via a Massicot Intermediate

Théa de Seauve, Sophie Bosonnet, Olivier Grauby +3

Lead white is the most ancient and common white pigment used in mural paintings. However, it tends to blacken with time due to its oxidation to plattnerite (\b{eta}-PbO2). Chemical…