Frustrated Lewis Pairs (FLPs) are a prominent class of substances capable of activation of small molecules. Albeit several experimental and theoretical studies devoted to the activation of greenhouse gases were recently ...

The ability of many organic and coordination compounds to bind to DNA and/or damage cellular structures has been largely exploited in anticancer research. ldentifying DNA recognition mechanisms have thus important impact ...

On-the-fly free-energy parametrization is a new collective variable biasing approach akin to metadynamics with one important distinction: rather than acquiring an accelerated distribution via a history-dependent bias ...

The coalescence of two nanoparticles is a fundamental process that plays a dominant role in the formation of new nanoparticles. It constitutes a direct way to synthesize bimetallic nanoparticles with the continuous growth ...

The orange carotenoid protein (OCP) is involved in the photoprotective processes in cyanobacteria via nonphotochemical quenching. Triggered by blue-green light absorption, the carotenoid chromophore undergoes translocation, ...

The orange carotenoid protein (OCP) is involved in the photoprotective processes in cyanobacteria via nonphotochemical quenching. Triggered by blue-green light absorption, the carotenoid chromophore undergoes translocation, ...

The coalescence process of two nanoparticles to yield a core-shell structure is analyzed by a well-tempered metadynamics procedure. This methodology has been shown to be useful in understanding the present phenomenon in ...