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Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion
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Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: a computational approach
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Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks
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On the stability and nature of adsorbed pentene in Bronsted acid zeolite H-ZSM-5 at 323 K
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Minimal basis iterative stockholder : atoms in molecules for force-field development
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Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations
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Au@UiO-66 : a base free oxidation catalyst
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Possibility of [1,5] sigmatropic shifts in bicyclo[4.2.0]octa-2,4-dienes
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Elucidating the structural isomerism of fluorescent strigolactone analogue CISA-1
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QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input
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Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks
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Determination of the nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13
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Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction
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How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol
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Binary and ternary po-containing molecules relevant for LBE cooled reactors at operating temperature