Actualités

2023-11-22
Simplified quantum chemistry methods to evaluate non-linear optical properties of large systems
This review presents the theoretical background concerning simplified quantum chemistry (sQC) methods to compute non-linear optical (NLO) properties and their applications to large systems.
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2023-11-14
A “gold standard” for computational materials science codes
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Density-functional theory methods and codes adopting periodic boundary conditions are
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2023-10-18
Phonon Self-Energy Corrections: To Screen, or Not to Screen
Phonons are collective atomic vibrations in crystals that govern many physical phenomena ranging from electrical and thermal transport to superconductivity and light absorption.
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2023-10-02
Prof. Yann Garcia contributed to a Wiley-VCH book on Mössbauer spectroscopy
Prof. Yann Garcia, in collaboration with Prof. Junhu Wang and Prof.
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2023-09-15
Modeling symmetric and defect-free carbon schwarzites into various zeolite templates
Recently, a process has been proposed for generating negatively-curved carbon schwarzites via zeolite-templating (Braun et al., 2018).
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