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- open access
Interfacial study of clathrates confined in reversed silica pores
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- Journal Article
- A1
- open access
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66
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First Principle study on the adsorption of hydrocarbon chains involved in fischer-tropsch synthesis over iron carbides
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Ab initio coverage-dependent microkinetic modeling of benzene hydrogenation on Pd(111)
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- Journal Article
- A1
- open access
Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations
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- Journal Article
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Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations
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- Journal Article
- A1
- open access
Error estimates for density-functional theory predictions of surface energy and work function
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Understanding intrinsic light absorption properties of UiO-66 frameworks: a combined theoretical and experimental study
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- Journal Article
- A1
- open access
First-principles study of possible shallow donors in ZnAl2O4 spinel
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Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics