A one pot catalytic system which involves Cu and an alkoxide co-catalyst has been used for methanol (MeOH) synthesis at low temperature. Up to about 92% syngas conversion per pass and more than 90% selectivity to MeOH (the ...

Objectives In vivo evaluations of a gonadotropin releasing hormone-receptor single photon emission computed tomography radiotracer for non-invasive detection of gonadotropin releasing homone-receptors in ...

Hydride anion-conducting oxyhydrides have recently emerged as a brand new class of ionic conductors. Here we shed a first light onto their local vibrations, bonding mechanisms, and anion migration properties using the ...

Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant, resulting in errors when modelling properties like optical ...

Metal alkylidenes, which are key organometallic intermediates in reactions such as olefination or alkene and alkane metathesis, are typically generated from metal dialkyl compounds [M](CH2R)2 that show distinctively ...

Several studies have demonstrated that MgH2 is a promising conversion-type anode toward Li. A major obstacle is the reversible capacity during cycling. Electrochemical co-existence of a mixed metal hydride-oxide conversion ...

The mathematical foundation of the so-called extended coupled-cluster method for the solution of the many-fermion Schrödinger equation is here developed. We prove an existence and uniqueness result, both in the full ...

The topology of twisted molecular rings is characterized by the linking number, which is equal to the sum of the twist—a local property of the molecular frame—and the writhe—a global parameter, which represents the bending ...

Magnetically induced current densities and ring-current pathways have been calculated at density functional theory (DFT) and second-order Møller–Plesset perturbation theory (MP2) levels of theory for a set of expanded ...

Titanium Silicalite-1 (TS-1), because of its crystalline structure and its well-defined Ti sites, represents the prototype of a single site catalyst. According to this fundamental aspect and to the relevant role of TS-1 ...