415 citations
- Centre National de la Recherche ScientifiqueFR23 papers
- Unité de catalyse et de chimie du solide de LilleFR16 papers
- Université de LilleFR16 papers
- École Centrale de LilleFR15 papers
- Université d'ArtoisFR9 papers
- Institut Universitaire de FranceFR7 papers
- Unité Matériaux et TransformationsFR7 papers
- Institut ChevreulFR6 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR4 papers
- Université Grenoble AlpesFR4 papers
- Bruker (France)FR2 papers
- CEA GrenobleFR2 papers
25 papers
Electronic and optical properties of the thio-apatites phases Ba(VSO)X [X=Cl, F, Br, I]: impact of multiple anionic substitution
Smritijit Sen, Houria Kabbour
A systematic study of the electronic structure and optical properties of the thio-apatites Ba(VSO)X (X= Cl, F, Br, I) is carried out through first principles densit…
Hydrogen bond-driven interactions between chitosan and biobased surfactants: A study of bulk behavior and surface adsorption
Ana Puente-Santamaria, Josselyn N. Molina-Basurto, Eva Gerardin +3
This study explores the hydrogen bond-mediated association between chitosan (CHI) and alkyl polyglucoside (APG), a bio-based surfactant, in acidic conditions with varying ionic str…
Exploring the formation of gold/silver nanoalloys with gas-phase synthesis and machine-learning assisted simulations
Quentin Gromoff, Patrizio Benzo, Wissam A. Saidi +6
While nanoalloys are of paramount scientific and practical interests, the main processes leading to their formation are still poorly understood. Key structural features in the allo…
A critical comparison of general-purpose collective variables for crystal nucleation
Julien Lam, Fabio Pietrucci
The nucleation of crystals is a prominent phenomenon in science and technology that still lacks a full atomic-scale understanding. Much work has been devoted to identifying order p…
Pressure induced antiferromagnetic-tetragonal to nonmagnetic-collapse-tetragonal insulator-metal transition in ThMnAsN
Smritijit Sen, Houria Kabbour, Haranath Ghosh
We report first principles numerical discovery of hydrostatic pressure driven tetragonal to collapsed tetragonal transition in 1111-type material ThMnAsN accompanied by simultaneou…
Boron Nitride and Oxide Supported on Dendritic Fibrous Nanosilica for Catalytic Oxidative Dehydrogenation of Propane
Rajesh Belgamwar, Andrew G. M. Rankin, Ayan Maity +6
In this work, we were able to significantly increase the activity of boron nitride catalysts used for the oxidative dehydrogenation (ODH) of propane by designing and synthesising b…