Show
Sort by
-
- Journal Article
- A1
- open access
The nature of extraframework aluminum species and Brønsted acid site interactions under catalytic operating conditions
-
- Journal Article
- A1
- open access
Understanding the phase transition mechanism in the lead halide perovskite CsPbBr3 via theoretical and experimental GIWAXS and Raman spectroscopy
-
- Journal Article
- A1
- open access
A molecular understanding of citrate adsorption on calcium oxalate polyhydrates
-
- Journal Article
- A1
- open access
DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
-
- Journal Article
- A1
- open access
Accurately determining the phase transition temperature of CsPbI3 via random-phase approximation calculations and phase-transferable machine learning potentials
-
Density functional theory studies on ortho-position adsorption of SO3 at step sites of a CaO surface with SO2 and CO2
-
- Journal Article
- A1
- open access
Metal-organic frameworks offering tunable binary active sites toward highly efficient urea oxidation electrolysis
-
High-frequency sheet conductance of nanolayered WS2 crystals for two-dimensional nanodevices
-
- Journal Article
- A1
- open access
How the layer alignment in two-dimensional nanoporous covalent organic frameworks impacts its electronic properties
-
- Journal Article
- A1
- open access
Tunable electrical conductivity of flexible metal-organic frameworks
-
Metal phosphide CuP2 as a promising thermoelectric material : an insight from a first-principles study
-
- Journal Article
- A1
- open access
Acidity effect on benzene methylation kinetics over substituted H-MeAlPO-5 catalysts
-
- Journal Article
- A1
- open access
Engineering a highly defective stable UiO-66 with tunable Lewis-Brønsted acidity : the role of the hemilabile linker
-
Unravelling phosphate adsorption on hydrous ferric oxide surfaces at the molecular level
-
A subtle balance between interchain interactions and surface reconstruction at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry
-
One step further in the elucidation of the crystallographic structure of whitlockite
-
Adversarial generation of mesoscale surfaces from small-scale chemical motifs
-
MoO3 induces p-type surface conductivity by surface transfer doping in diamond
-
Effect of Rh in Ni-based catalysts on sulfur impurities during methane reforming
-
- Journal Article
- A1
- open access
Dynamic interplay between defective UiO‐66 and protic solvents in activated processes
-
- Journal Article
- A1
- open access
A first-principles reassessment of the Fe-N phase diagram in the low-nitrogen limit
-
Rational design of selective metal catalysts for alcohol amination with ammonia
-
- Journal Article
- A1
- open access
Effect of zeolite topology and reactor configuration on the direct conversion of CO2 to light olefins and aromatics
-
- Journal Article
- A1
- open access
Thermal unequilibrium of strained black CsPbI3 thin films
-
Atomic layer deposition of Al2O3 using aluminum triisopropoxide (ATIP) : a combined experimental and theoretical study
-
Electronic properties of heterogenized Ru(II) polypyridyl photoredox complexes on covalent triazine frameworks
-
- Journal Article
- A1
- open access
A supramolecular view on the cooperative role of Brønsted and Lewis acid sites in zeolites for methanol conversion
-
- Journal Article
- A1
- open access
Insight into the role of water on the methylation of hexamethylbenzene in H‐SAPO‐34 from first principle molecular dynamics simulations
-
- Journal Article
- A1
- open access
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
-
- Journal Article
- A1
- open access
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66
-
- Journal Article
- A1
- open access
How chain length and branching influence the alkene cracking reactivity on H-ZSM-5
-
- Journal Article
- A1
- open access
Ab initio evaluation of Henry coefficients using importance sampling
-
First Principle study on the adsorption of hydrocarbon chains involved in fischer-tropsch synthesis over iron carbides
-
Ab initio coverage-dependent microkinetic modeling of benzene hydrogenation on Pd(111)
-
- Journal Article
- A1
- open access
Metal-organic and covalent organic frameworks as single-site catalysts
-
Flexible ligand based lanthanide three-dimensional metal-organic frameworks with tunable solid-state photoluminescence and OH-solvent-sensing properties
-
High-throughput screening of extrinsic point defect properties in Si and Ge : database and applications
-
- Journal Article
- A1
- open access
Missing linkers : an alternative pathway to UiO-66 electronic structure engineering
-
- Journal Article
- A1
- open access
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5
-
Controlling the stability of a Fe-Ni reforming catalyst : structural organization of the active components
-
- Journal Article
- A1
- open access
The remarkable amphoteric nature of defective UiO-66 in catalytic reactions
-
- Journal Article
- A1
- open access
Mechanical properties of a gallium fumarate metal–organic framework : a joint experimental-modelling exploration
-
- Journal Article
- A1
- open access
Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields
-
Single-molecule rotational switch on a dangling bond dimer bearing
-
Electronic characterization of a single dangling bond on n-and p-type Si(001)-(2×1): H
-
- Journal Article
- A1
- open access
Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks
-
- Journal Article
- A1
- open access
On the stability and nature of adsorbed pentene in Bronsted acid zeolite H-ZSM-5 at 323 K
-
Shape and size of cobalt nano-islands formed spontaneously on cobalt terraces during Fischer-Tropsch synthesis
-
- Journal Article
- A1
- open access
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks
-
CO adsorption on cobalt: prediction of stable surface phases
-
DFT-based modeling of benzene hydrogenation on Pt at industrially relevant coverage
-
Highly luminescent, water-soluble lanthanide fluorobenzoates : syntheses, structures and photophysics, part I : lanthanide pentafluorobenzoates
-
Reaction path analysis for 1-butanol dehydration in H-ZSM-5 zeolite: ab initio and microkinetic modeling
-
Origin of extraordinary stability of square planar carbon in surface carbides of Cobalt and Nickel
-
Adsorption thermodynamics of C1–C4 alcohols in H–FAU, H–MOR, H–ZSM–5 and H–ZSM–22
-
Catalytic performance of vanadium MIL-47 and linker-substituted variants in the oxidation of cyclohexene: a combined theoretical and experimental approach
-
- Journal Article
- A1
- open access
First-principles study of possible shallow donors in ZnAl2O4 spinel
-
New V-IV-based metal-organic framework having framework flexibility and high CO₂ adsorption capacity
-
Benzene adsorption on binary Pt3M alloys and surface alloys: a DFT study
-
- Journal Article
- A1
- open access
Efficient approach for the computational study of alcohol and nitrile adsorption in H-ZSM-5
-
Entropy-driven chemisorption of NOx on phosphotungstic acid
-
Synthesis, characterization and sorption properties of NH₂-MIL-47
-
Isobutene Protonation in H-FAU, H-MOR, H-ZSM-5, and H-ZSM-22
-
- Journal Article
- A1
- open access
Theoretical study of the adsorption of the Butanol isomers in H-ZSM-5
-
Normal mode analysis in zeolites: toward an efficient calculation of adsorption entropies
-
Numerical prediction of thermodynamic properties of iron-chromium alloys using semi-empirical cohesive models: The state of the art
-
Ab-initio simulation of self-interstitial in germanium
-
- Journal Article
- A1
- open access
Coordination-dependence of hyperfine interactions at impurities on fcc metal surfaces. II. Magnetic hyperfine field
-
- Journal Article
- A1
- open access
Coordination dependence of hyperfine interactions at impurities on fcc metal surfaces. I. Electric-field gradient