109 citations
- Centre National de la Recherche ScientifiqueFR72 papers
- Université de MontpellierFR62 papers
- Institut Charles Gerhardt MontpellierFR22 papers
- Université de StrasbourgFR14 papers
- Institut de Chimie de StrasbourgFR11 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR10 papers
- Institut de ChimieFR9 papers
- Sorbonne UniversitéFR8 papers
- Laboratoire Charles CoulombFR7 papers
- PHENIX laboratoryFR7 papers
- Leiden UniversityNL5 papers
- Université Paris-SaclayFR5 papers
74 papers
Generalized local potential functional embedding theory of localized orbitals
Wafa Makhlouf, Bruno Senjean, Emmanuel Fromager
In this work we introduce a generalized flavor, in the sense of generalized Kohn-Sham density functional theory (gKS-DFT), of the recently derived local potential functional embedd…
Exactly factorized molecular Kohn-Sham density functional theory
Lucien Dupuy, Benjamin Lasorne, Emmanuel Fromager
Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn-Sham density functional theory (KS-DFT) of electrons and nuclei, where the…
Carbogels for sustainable and scalable thermoelectric applications
Shoeb Athar, Jeremy Guazzagaloppa, Fabrice Boyrie +2
Thermoelectric generators (TEGs) based on commercially used thermal super-insulating materials can facilitate sustainable and large-scale ambient waste heat recovery while bequeath…
Tackling dataset curation challenges towards reliable machine learning: a case study on thermoelectric materials
Shoeb Athar, Adrien Mecibah, Philippe Jund
Machine Learning (ML) driven discovery of novel and efficient thermoelectric (TE) materials warrants experimental TE datasets of high volume, diversity, and quality. While the larg…
How an Equi-ensemble Description Systematically Outperforms the Weighted-ensemble Variational Quantum Eigensolver
Akilan Rajamani, Martin Beseda, Benjamin Lasorne +1
Calculating excited states in chemistry is crucial to provide insight into photoinduced molecular behavior beyond the ground state, enabling innovations in spectroscopy, material s…
MARTINI-based force fields for predicting gas separation performances of MOF/polymer composites
Cecilia M. S. Alvares, Rocio Semino
MOF/polymer composites have been widely investigated in the past decade for gas separation applications. However, the impact of MOF nanoparticle morphology and size in gas separati…