In this work, we have studied the photodissociation of the protonated derivatives of N-nitrosodimethylamine [(CH3)2N–NO] with the CASPT2 method. It is found that only one of the four possible protonated species of the ...

CDs are newly discovered carbon nanoparticles that present unique properties. Each nanoparticle consists of a graphitic lattice core covered by a functionalized surface composed by several polar functional groups attached1,2. ...

The electronic structure of nitrobenzene (C6H5NO2) has been studied by means of the complete active space self-consistent field (CASSCF) and multi-state second-order perturbation (MS-CASPT2) methods. To this end, an ...

In order to improve the photocatalytic response of TiO2 to UV and visible light for hydrogen photoproduction, low cost M/TiO2 semiconductor catalysts were prepared by the impregnation method of five different first row ...

Nanoparticle-based nanocarriers represent a viable alternative to conventional direct administration in cancer cells. This advanced approach employs the use of nanotechnology to transport therapeutic agents directly to ...

In this work, the decomposition of a prototypical azide, isopropyl azide, both in the ground and excited states, has been investigated through the use of multiconfigurational CASSCF and MS-CASPT2 electronic structure ...

Graphene-based nanomaterials are a kind of new technological materials with high interest for physicists, chemists and materials scientists. Graphene is a two-dimensional (2-D) sheet of carbon atoms in a hexagonal configuration ...