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Using a density-functional scheme, we study the structural and vibrational properties of vitreous germanium diselenide (v-GeSe2). Through the use of classical and first-principles molecular-dynamics methods, we generate a set of structural models showing a ...
Supramolecular NanoStamping (SuNS) is a newly developed stamping technique that enables the transfer of spatial together with chemical information from a master containing DNA features to a secondary substrate. Here we discuss the importance and implicatio ...
Reactive Oxygen Species (ROS) is a family of oxygen-based active molecules, which are deeply involved in numerous crucial processes of cellular metabolism, where the redox equilibrium is very important. An imbalance between ROS and the cell ability to neut ...
The use of gold nanoparticles as biological probes requires the improvement of colloidal stability. Dihydrolipoic acid (DHLA), a dithiol obtained by the reduction of thioctic acid, appears therefore very attractive for the stabilization and the further fun ...
The one-dimensional fragmentation of a dynamically expanding ring (Mott's problem) is studied numerically to obtain the fragment signatures under different strain rates. An empirical formula is proposed to calculate an average fragment size. Rayleigh distr ...
Novel chemical compounds of the general formula KA, in which K is a 5- or 6- membered heterocyclic ring having 1-3 hetereo atoms, which can be independently N, S, or 0 with the proviso that at least one of the hetereo atoms must be a quaternized n ...
The present invention concerns an intermediate of the following formula I in which R 1 and R 2 represent independently of each other a C 1 -C 12 alkyl group, a (C 1 -C 12 alkoxy)carbonyl group, optionally substituted by one, two or three halogen atom, a (C ...
Comparison of advanced oxidation processes (AOPs) can be difficult due to physical and chemical differences in the fundamental processes used to produce (OH)-O-. radicals. This study compares the ability of several AOPs, including ozone, ozone+H2O2, low pr ...
We introduce the notion of electronic enthalpy for first-principles structural and dynamical calculations of finite systems under pressure. An external pressure field is allowed to act directly on the electronic structure of the system studied via the grou ...