Ab initio predictions of zeolite structures and Si NMR chemical shifts

A recent shell-model potential parameterized on ab initio data is used for predicting the all-silica structures of zeolites MFI, MEI, MTW, TON, FAU and of α-quartz. Cluster models are defined around each site and the ²⁹Si NMR shielding constants are calculated by ab initio techniques (GIAO-HF). Good agreement with observed ²⁹Si NMR chemical shifts is found. Comparison is made with shifts calculated for observed structures. The structures predicted by the ab initio shell-model potential prove as accurate as the observed ones when judged on the quality of the calculated ²⁹Si NMR spectra.     

Holographic dark energy and the universe expansion acceleration

By incorporating the holographic principle in a time-depending Λ-term cosmology, new physical bounds on the arbitrary parameters of the model can be obtained. Considering then the dark energy as a purely geometric entity, for which no equation of state has to be introduced, it is shown that the resulting range of allowed values for the parameters may explain both the coincidence problem and the universe accelerated expansion, without resorting to any kind of additional structures.     

Octahedral metallo-mesogens of chromium, molybdenum and tungsten with 1,4,7-trisubstituted 1,4,7-triazacyclononane and three carbonyl groups as ligands

Liquid crystalline complexes with chromium, molybdenum and with tungsten as metallic centres are reported. 1,4,7-Trisubstituted 1,4,7-triazacyclononane and three carbonyl groups are coordinated in an octahedral geometry. The observed mesophases are characterized as disordered rectangular columnar of a pyramidic type.     

Implementation of recycling routes for scanning probe microscopy tips.

In this work, effective, yet simple, recycling mechanisms for used scanning probe microscopy (SPM) tips were implemented. Comprising a tip profile characterization methodology and specific cleaning procedures, which decontaminate SPM tips whether the contamination nature is known or not, such routes were optimized during numerous tests with brand new, previously used, and already discarded categories of SPM tips. The results show that if the used tip suffered contamination only, but no physical damages, during its scanning lifetime, it becomes readily available for reutilization after the cleansing process, characterizing a recycling route. On the other hand, if the tip went through wear and breakages during its utilization, it still can be decontaminated, but may not be directly reutilized due to its inadequate physical profile. Nevertheless, the methodology developed in this work may yet be applied as part of a more complex recycling route.     

Hydroformylation: a versatile tool for the synthesis of new β-formyl-metalloporphyrins

Formyl derivatives of protoporphyrin-IX dimethyl ester metal complexes were obtained via hydroformylation reactions, catalysed by rhodium-triphenylphosphine complexes. The regioselectivity of the reaction is remarkably dependent on the metal centre of the porphyrin, yielding 100% of the branched aldehyde with zinc(II) complexes and 75% with the nickel(II). The NMR characterisation of the new compounds was carried out after their derivatisation into acetals.