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A family of zeolites with controlled pore size prepared using a top-down method.Controlling the adsorption enthalpy of CO(2) in zeolites by framework topology and composition.Low-memory iterative density fitting.Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients.Control of CO2adsorption heats by the Al distribution in FER zeolitesPeriodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FERCombined theoretical and experimental investigation of CO adsorption on coordinatively unsaturated sites in CuBTC MOFComputational and FTIR spectroscopic studies on carbon monoxide and dinitrogen adsorption on a high-silica H-FER zeoliteAccurate description of argon and water adsorption on surfaces of graphene-based carbon allotropesAccurate ab initio description of adsorption on coordinatively unsaturated Cu(2+) and Fe(3+) sites in MOFsFast room temperature lability of aluminosilicate zeolitesControl of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalizationTowards operando computational modeling in heterogeneous catalysisThe effect of water on the validity of Löwenstein's rule
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P1053
H-1266-2015
P106
P1153
26021889700
P21
P31
P3829
P496
0000-0001-9464-7769