Publications by authors named "Sebastien Lebegue"

Claim this Profile
R
Red Emissive 1D Copper(I) Thiolates and Green Emissive 2D Copper(I) Halide Thiolates Displaying Second Harmonic Generation and Two-Photon Absorption Processes.
Saly Hawila, Buqin Xu, Florian Massuyeau, Romain Gautier, Nathalie Guillou

Chemistry· May 2025

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
T
The origin of synthons and supramolecular motifs: beyond atoms and functional groups.
Rahul Shukla, Emmanuel Aubert, Mariya Brezgunova, Sébastien Lebègue, Marc Fourmigué

IUCrJ· May 2025

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
M
Morphology-electronic effects in ultra-model nanocatalysts under the CO oxidation reaction: the case of ZnO ultrathin films grown on Pt(111).
Hang Liu, Lei Zhang, Sébastien Lebègue, Fabrice Bournel, Jean-Jacques Gallet

Nanoscale· November 2024

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
T
Theoretical study of the catalytic hydrodeoxygenation of furan, methylfuran and benzofurane on MoS.
Wilfried G Kanhounnon, Saber Gueddida, Simplice Koudjina, Frédéric Richard, Guy Y S Atohoun

RSC Adv· July 2024

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
E
Elucidating Solvatochromic Shifts in Two-Dimensional Photocatalysts by Solving the Bethe-Salpeter Equation Coupled with Implicit Solvation Method.
Se-Jun Kim, Sébastien Lebègue, Stefan Ringe, Hyungjun Kim

J Phys Chem Lett· May 2024

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
G
Gold(I)-Thiolate Coordination Polymers as Multifunctional Materials: The Case of Au(I)--Fluorothiophenolate.
Shefali Vaidya, Saly Hawila, Fan Zeyu, Tuhin Khan, Alexandra Fateeva

ACS Appl Mater Interfaces· May 2024

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
T
Tuning the electronic and optical properties of small organic acenedithiophene molecular crystals for photovoltaic applications: First principles calculations.
Koussai Lazaar, Saber Gueddida, Moncef Said, Sébastien Lebègue

J Chem Phys· November 2023

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
S
Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning.
Basile Herzog, Bastien Casier, Sébastien Lebègue, Dario Rocca

J Chem Theory Comput· May 2023

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
T
Tuning the 1D-2D dimensionality upon ligand exchange in silver thiolate coordination polymers with photoemission switching.
Saly Hawila, Florian Massuyeau, Romain Gautier, Alexandra Fateeva, Sébastien Lebègue

J Mater Chem B· May 2023

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
F
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.
Imen Said, Saber Gueddida, Mohamed Barhoumi, Fabien Pascale, Moncef Said

J Chem Phys· March 2023

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
molecular dynamics investigation of the co-adsorption of iodine species with CO and HO in silver-exchanged chabazite.
Tarek Ayadi, Sébastien Lebègue, Michael Badawi

Phys Chem Chem Phys· October 2022

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
G
GW Quasiparticle Energies and Bandgaps of Two-Dimensional Materials Immersed in Water.
Se-Jun Kim, Sébastien Lebègue, Stefan Ringe, Hyungjun Kim

J Phys Chem Lett· August 2022

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
A
Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond.
Basile Herzog, Maurício Chagas da Silva, Bastien Casier, Michael Badawi, Fabien Pascale

J Chem Theory Comput· March 2022

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
E
Establishing the accuracy of density functional approaches for the description of noncovalent interactions in ionic liquids.
Minho Kim, Tim Gould, Ekaterina I Izgorodina, Dario Rocca, Sébastien Lebègue

Phys Chem Chem Phys· November 2021

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
S
Structure and Energetics of Dye-Sensitized NiO Interfaces in Water from Ab Initio MD and Large-Scale GW Calculations.
Alekos Segalina, Sébastien Lebègue, Dario Rocca, Simone Piccinin, Mariachiara Pastore

J Chem Theory Comput· August 2021

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
H
Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids.
Bastien Casier, Mauricio Chagas da Silva, Michael Badawi, Fabien Pascale, Tomáš Bučko

J Comput Chem· July 2021

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
A
Assessment and prediction of band edge locations of nitrides using a self-consistent hybrid functional.
Se-Jun Kim, Sébastien Lebègue, Hyungjun Kim, Won June Kim

J Chem Phys· July 2021

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
Study of Helicity-Dependent Light-Induced Demagnetization: From the Optical Regime to the Extreme Ultraviolet Regime.
Philippe Scheid, Sangeeta Sharma, Gregory Malinowski, Stéphane Mangin, Sébastien Lebègue

Nano Lett· March 2021

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
A
Adsorption mechanisms of fatty acids on fluorite unraveled by infrared spectroscopy and first-principles calculations.
Yann Foucaud, Juliette Lainé, Lev O Filippov, Odile Barrès, Won June Kim

J Colloid Interface Sci· February 2021

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
L
Lifshitz Transition and Non-Fermi Liquid Behavior in Highly Doped Semimetals.
Kyungrok Kang, Won June Kim, Dohyun Kim, Sera Kim, Byungdo Ji

Adv Mater· January 2021

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
E
Establishing the accuracy of density functional approaches for the description of noncovalent interactions in biomolecules.
Minho Kim, Tim Gould, Dario Rocca, Sébastien Lebègue

Phys Chem Chem Phys· October 2020

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
T
Ternary Chalcogenides BaMTe (M = Cu, Ag): Syntheses, Modulated Crystal Structures, Optical Properties, and Electronic Calculations.
Subhendu Jana, Mohd Ishtiyak, Gopabandhu Panigrahi, Jai Prakash, Adel Mesbah

Inorg Chem· September 2020

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
G
Grafting of iron on amorphous silica surfaces from ab initio calculations.
Saber Gueddida, Michael Badawi, Sébastien Lebègue

J Chem Phys· June 2020

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
M
Modulated Linear Tellurium Chains in BaScTe: Synthesis, Crystal Structure, Optical and Resistivity Studies, and Electronic Structure.
Mohd Ishtiyak, Gopabandhu Panigrahi, Subhendu Jana, Jai Prakash, Adel Mesbah

Inorg Chem· February 2020

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis
S
Synergistic adsorptions of NaCO and NaSiO on calcium minerals revealed by spectroscopic and molecular dynamics studies.
Yann Foucaud, Michaël Badawi, Lev O Filippov, Odile Barres, Inna V Filippova

Chem Sci· November 2019

Social Media Activity not collected for this article yet.

Sign Up to Request Social Media Analysis