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S

Sébastien Lebègue∥

université de lorraine, cnrs, lemta, f-54000 nancy, france

48H指数
325论文数
1.3W被引数
收录论文 148
发表时间
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A first-principles and Monte Carlo study of a 2D cerium-based ferromagnetic semiconductor基于第一性原理和蒙特卡洛研究的二维铈基铁磁性半导体
errPhysica Scripta
IF2.6
err2025-11-10
err0
PREAI
errZ Mechlia; T Ayadi; M Debbichi; S Lebègue
err分享
err收藏
From Grafting to Embedding: A first principles exploration of zirconia cluster integration in amorphous silica从嫁接到嵌入：对氧化锆团簇在非晶二氧化硅中集成的第一性原理探索
errApplied Surface Science
IF6.9
err2025-10-14
err0
PREAI
errSaber Gueddida; Michael Badawi; Sébastien Lebègue
err分享
err收藏
Red Emissive 1D Copper(I) Thiolates and Green Emissive 2D Copper(I) Halide Thiolates Displaying Second Harmonic Generation and Two-Photon Absorption Processes红光发射的1D铜(I)硫醇盐和绿光发射的2D铜(I)卤化硫醇盐，表现出二次谐波产生和双光子吸收过程
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2025-04-13
err1
PREAI
errHawila, Saly; Xu, Buqin; Massuyeau, Florian; Gautier, Romain; Guillou, Nathalie; Fateeva, Alexandra; Lebegue, Sebastien; Oh, Inhwan; Kim, Won June; Ledoux, Gilles; Monge, Miguel; Mesbah, Adel; Demessence, Aude
err分享
err收藏
Effects of neutral point defects on the electronic and magnetic properties in Penta-CoS2 monolayer中性点缺陷对五边形CoS2单层材料电子和磁性性质的影响
errPHYSICA SCRIPTA
IF2.6
err2025-02-20
err0
PREAI
errDebbichi, M.; Ayadi, T.; Lebegue, S.
err分享
err收藏
Exploring the potential of 2D a-SiC7 monolayer as an anode material for Li-ion batteries: Ab initio investigation探索2D a-SiC7单层作为锂离子电池阳极材料的潜力: 从头开始研究
errJOURNAL OF ENERGY STORAGE
IF9.8
err2024-10-01
err0
PREAI
errFatihi, Mohamed Yassine; Lamhani, Mohammed; Oukahou, Said; Benaddi, Ayoub; Elomrani, Abdelali; Haouas, Hayat; Lebegue, Sebastien; Hasnaoui, Abdellatif
err分享
err收藏
Gold(I)-Thiolate Coordination Polymers as Multifunctional Materials: The Case of Au(I)-p-Fluorothiophenolate
errACS APPLIED MATERIALS & INTERFACES
IF8.2
err2024-04-23
err2
errOAAI
errVaidya, Shefali; Hawila, Saly; Zeyu, Fan; Khan, Tuhin; Fateeva, Alexandra; Toche, Francois; Chiriac, Rodica; Bonhomme, Anne; Ledoux, Gilles; Lebegue, Sebastien; Park, Jeongmin; Kim, Won June; Liu, Juejing; Guo, Xiaofeng; Mesbah, Adel; Horike, Satoshi; Demessence, Aude
err分享
err收藏
Coupled cluster finite temperature simulations of periodic materials via machine learning
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2024-04-04
err3
errOAAI
errHerzog, Basile; Gallo, Alejandro; Hummel, Felix; Badawi, Michael; Bucko, Tomas; Lebegue, Sebastien; Grueneis, Andreas; Rocca, Dario
err分享
err收藏
Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF3 as a model system
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-01-13
err4
PREAI
errPascale, F.; D'Arco, P.; Lebegue, S.; Dovesi, R.
err分享
err收藏
Morphology-electronic effects in ultra-model nanocatalysts under the CO oxidation reaction: the case of ZnO ultrathin films grown on Pt(111)
errNANOSCALE
IF5.1
err2024-01-01
err1
PREAI
errLiu, Hang; Zhang, Lei; Lebegue, Sebastien; Bournel, Fabrice; Gallet, Jean-Jacques; Naitabdi, Ahmed
err分享
err收藏
Tuning the electronic and optical properties of small organic acenedithiophene molecular crystals for photovoltaic applications: First principles calculations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-11-16
err1
PREAI
errLazaar, Koussai; Gueddida, Saber; Said, Moncef; Lebegue, Sebastien
err分享
err收藏
Predicting Novel 2D AsBiX3 (X = S, Se, and Te) Auxetic Monolayers with Favorable Optical and Photocatalytic Water-Splitting Properties预测具有良好的光学和光催化水分解性能的新型2D AsBiX3 (X = S，Se和Te) 拉胀单层
errACS APPLIED ELECTRONIC MATERIALS
IF4.7
err2023-11-01
err5
PREAI
errNaoures, Kedidi; Tarek, Ayadi; Mourad, Debbichi; Sebastien, Lebegue
err分享
err收藏
Unravelling the critical role of silanol in Pt/SiO2 for room temperature HCHO oxidation: An experimental and DFT study
errAPPLIED CATALYSIS B-ENVIRONMENT AND ENERGY
IF21.1
err2023-08-01
err14
errOAAI
errChen, Shuo; Gueddida, Saber; Badawi, Michael; Lebegue, Sebastien; Giraudon, Jean-Marc; Dhainaut, Jeremy; Royer, Sebastien; Lamonier, Jean-Francois
err分享
err收藏
Solving the Schro?dinger Equation in the Configuration Space with Generative Machine Learning
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-04-12
err12
errOAAI
errHerzog, Basile; Casier, Bastien; Lebegue, Sebastin; Rocca, Dario
err分享
err收藏
Experimental and ab initio Investigation on the Effect of CO and CO2 during Hydrodeoxygenation of m-Cresol over Co/SBA-15
errCHEMCATCHEM
IF3.9
err2023-03-08
err2
errOAAI
errTeles, Camila A.; Gueddida, Saber; Deplazes, Roger; Ciotonea, Carmen; Canilho, Nadia; Lebegue, Sebastien; Dhainaut, Jeremy; Badawi, Michael; Richard, Frederic; Royer, Sebastien
err分享
err收藏
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
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-03-01
err3
PREAI
errSaid, Imen; Gueddida, Saber; Barhoumi, Mohamed; Pascale, Fabien; Said, Moncef; Lebegue, Sebastien
err分享
err收藏
Potential of nickel nanoclusters supported on a-Al2O3(0001) surface for CO2 and of methane
errAPPLIED SURFACE SCIENCE
IF6.9
err2023-02-01
err9
errOAAI
errAlioui, Oualid; Gueddida, Saber; Benguerba, Yacine; Lebegue, Sebastien; Badawi, Michael
err分享
err收藏
Tuning the 1D-2D dimensionality upon ligand exchange in silver thiolate coordination polymers with photoemission switching
errJOURNAL OF MATERIALS CHEMISTRY B
IF5.7
err2023-01-01
err6
errOAAI
errHawila, Saly; Massuyeau, Florian; Gautier, Romain; Fateeva, Alexandra; Lebegue, Sebastien; Kim, Won June; Ledoux, Gilles; Mesbah, Adel; Demessence, Aude
err分享
err收藏
First principles calculations to investigate magnetic tetranuclear ferrous complexes研究磁性四核亚铁配合物的第一性原理计算
errJOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
IF6.6
err2022-05-01
err3
errOAAI
errGueddida, Saber; Aouaini, Fatma; Lebegue, Sebastien
err分享
err收藏
Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-02-22
err13
errOAAI
errHerzog, Basile; da Silva, Mauricio Chagas; Casier, Bastien; Badawi, Michael; Pascale, Fabien; Bucko, Tomas; Lebegue, Sebastien; Rocca, Dario
err分享
err收藏
Rational approach for an optimized formulation of silver-exchanged zeolites for iodine capture from first-principles calculations
errMOLECULAR SYSTEMS DESIGN & ENGINEERING
IF3.2
err2022-01-01
err15
errOAAI
errAyadi, Tarek; Badawi, Michael; Cantrel, Laurent; Lebegue, Sebastien
err分享
err收藏

研究方向

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