Sébastien Lebègue

Publication Activity (10 Years)

Years Active: 2021-2024
Publications (10 Years): 14

Top Topics

Machine Learning

Top Venues

The journal of physical chemistry letters

Journal of chemical theory and computation

Physical chemistry chemical physics : PCCP

This page only lists publications with an associated author ORCID identifier.

Publications

Shefali Vaidya, Saly Hawila, Fan Zeyu, Tuhin Khan, Alexandra Fateeva, François Toche, Rodica Chiriac, Anne Bonhommé, Gilles Ledoux, Sébastien Lebègue, Jeongmin Park, Won June Kim, Juejing Liu, Xiaofeng Guo, Adel Mesbah, Satoshi Horike, Aude Demessence
Gold(I)-Thiolate Coordination Polymers as Multifunctional Materials: The Case of Au(I)- p -Fluorothiophenolate. ACS applied materials & interfaces (2024)
Wilfried G Kanhounnon, Saber Gueddida, Simplice Koudjina, Frédéric Richard, Guy Y S Atohoun, Jean-Francois Paul, Sébastien Lebègue, Michaël Badawi
Theoretical study of the catalytic hydrodeoxygenation of furan, methylfuran and benzofurane on MoS 2 . RSC advances 14 (31) (2024)
Se-Jun Kim, Sébastien Lebègue, Stefan Ringe, Hyungjun Kim
Elucidating Solvatochromic Shifts in Two-Dimensional Photocatalysts by Solving the Bethe-Salpeter Equation Coupled with Implicit Solvation Method. The journal of physical chemistry letters 15 (17) (2024)
Shefali Vaidya, Saly Hawila, Fan Zeyu, Tuhin Khan, Alexandra Fateeva, François Toche, Rodica Chiriac, Anne Bonhommé, Gilles Ledoux, Sébastien Lebègue, Jeongmin Park, Won June Kim, Juejing Liu, Xiaofeng Guo, Adel Mesbah, Satoshi Horike, Aude Demessence
Gold(I)-Thiolate Coordination Polymers as Multifunctional Materials: The Case of Au(I)- p -Fluorothiophenolate. ACS applied materials & interfaces 16 (17) (2024)
Wilfried G Kanhounnon, Saber Gueddida, Simplice Koudjina, Frédéric Richard, Guy Y S Atohoun, Jean-Francois Paul, Sébastien Lebègue, Michaël Badawi
Theoretical study of the catalytic hydrodeoxygenation of furan, methylfuran and benzofurane on MoS 2 . RSC advances 14 (31) (2024)
Se-Jun Kim, Sébastien Lebègue, Stefan Ringe, Hyungjun Kim
Elucidating Solvatochromic Shifts in Two-Dimensional Photocatalysts by Solving the Bethe-Salpeter Equation Coupled with Implicit Solvation Method. The journal of physical chemistry letters (2024)
Saly Hawila, Florian Massuyeau, Romain Gautier, Alexandra Fateeva, Sébastien Lebègue, Won June Kim, Gilles Ledoux, Adel Mesbah, Aude Demessence
Tuning the 1D-2D dimensionality upon ligand exchange in silver thiolate coordination polymers with photoemission switching. Journal of materials chemistry. B (2023)
Imen Said, Saber Gueddida, Mohamed Barhoumi, Fabien Pascale, Moncef Said, Sébastien Lebègue
First-principles study of the structural and electronic properties of tetragonal ZrOX (X = S, Se, and Te) monolayers and their vdW heterostructures for applications in optoelectronics and photocatalysis. The Journal of chemical physics 158 (9) (2023)
Basile Herzog, Bastien Casier, Sébastien Lebègue, Dario Rocca
Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning. Journal of chemical theory and computation (2023)
Se-Jun Kim, Sébastien Lebègue, Stefan Ringe, Hyungjun Kim
GW Quasiparticle Energies and Bandgaps of Two-Dimensional Materials Immersed in Water. The journal of physical chemistry letters 13 (32) (2022)
Tarek Ayadi, Sébastien Lebègue, Michaël Badawi
Ab initio molecular dynamics investigation of the co-adsorption of iodine species with CO and H 2 O in silver-exchanged chabazite. Physical chemistry chemical physics : PCCP 24 (40) (2022)
Basile Herzog, Maurício Chagas da Silva, Bastien Casier, Michaël Badawi, Fabien Pascale, Tomáš Bučko, Sébastien Lebègue, Dario Rocca
Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond. Journal of chemical theory and computation 18 (3) (2022)
Minho Kim, Timothy Gould, Ekaterina I Izgorodina, Dario Rocca, Sébastien Lebègue
Establishing the accuracy of density functional approaches for the description of noncovalent interactions in ionic liquids. Physical chemistry chemical physics : PCCP 23 (45) (2021)
Alekos Segalina, Sébastien Lebègue, Dario Rocca, Simone Piccinin, Mariachiara Pastore
Structure and Energetics of Dye-Sensitized NiO Interfaces in Water from Ab Initio MD and Large-Scale GW Calculations. Journal of chemical theory and computation 17 (8) (2021)