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The adsorption/photocatalytic degradation kinetics of oxygen vacancy-enriched ZnO in relation to surface functional groups of cationic/anionic dyes
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- Journal Article
- A2
- open access
Computational modeling of the mobility, stability, and al positioning ability of cyclic cationic organic structure-directing agents in AEI Zeolite
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- Journal Article
- A1
- open access
Managing expectations and imbalanced training data in reactive force field development : an application to water adsorption on alumina
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Construction of low-toxicity cadmium sulfide/nitrogen-doped muti-walled carbon nanotubes for peroxymonosulfate activation : the crucial role of electron transfer
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- Journal Article
- A1
- open access
Gold N-heterocyclic carbene catalysts for the hydrofluorination of alkynes using hydrofluoric acid : reaction scope, mechanistic studies and the tracking of elusive intermediates
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- Journal Article
- A2
- open access
Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions
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- Journal Article
- A1
- open access
Opportunities given by density functional theory in pathological calcifications = Apports de la théorie de la fonctionnelle de la densité (DFT) dans les calcifications pathologiques
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Density functional theory studies on ortho-position adsorption of SO3 at step sites of a CaO surface with SO2 and CO2
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- Journal Article
- A1
- open access
Hg adatoms on graphene : a first-principles study
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- Journal Article
- A2
- open access
Mobility and reactivity of Cu+ species in Cu-CHA catalysts under NH3-SCR-NOx reaction conditions : insights from AIMD simulations