The safe decomposition of solid TATP (triacetone triperoxide) explosive is examined theoretically. The route to destruction starts with formation of metal complexes between a metal ion and the TATP molecule. The second step is decomposition of the molecules into stable final products. We examined the structure and stability of both metal ion (including Na(+), Cu(+), Cu(2+), Co(2+), and Zn(2+)) ...

The excited-state energies of aza-boron-dipyrromethene (Aza-BODIPY) derivatives are investigated with Time-Dependent Density Functional Theory (TD-DFT), with twin goals. On the one hand, a pragmatic, yet efficient, computational protocol is defined in order to reach rapidly semi-quantitative estimates of the λ(max) of these challenging dyes. It turned out that a PCM-TD-BMK/6-311+G(2d,p)//PCM-PB...

The conformational structure and electronic spectra properties of a series of bay substituted perylenediimides (PDI) derivatives have been investigated by means of density functional theory (DFT) and time-dependent DFT. The B3LYP and PBE0 hybrid exchange-correlation functionals were applied in conjunction with the double-ζ quality SVP basis set. These compounds are interesting for organic mater...

We report on the vibronic structure of the ground state X̃(2)A″ of the thymine cation, which has been measured using a threshold photoelectron photoion coincidence technique and vacuum ultraviolet synchrotron radiation. The threshold photoelectron spectrum, recorded over ∼0.7 eV above the ionization potential (i.e., covering the whole ground state of the cation) shows rich vibrational structure ...

Atomization energies are an important measure of chemical stability. Machine learning is used to model atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only [1]. Our scheme maps the problem of solving the molecular time-independent Schrödinger equation onto a non-linear statistical regression problem. Kernel ridge regression [2] models ar...

IrO2 is one of the most active catalysts for the oxygen evolution reaction (OER) and remains the only known stable OER catalyst in acidic conditions. As a first step in understanding the mechanism for OER we carried out detailed Density Functional Theory (DFT) studies of the electronic structure of IrO2. We compared the electronic states and magnetic properties of IrO2 using several density fun...

6-Aminophenanthridine (6AP) and its derivatives show important biological activities as antiprion compounds and inhibitors of the protein folding activity of the ribosome. Both of these activities depend on the RNA binding property of these compounds, which has been recently characterized by fluorescence spectroscopy. Hence, fundamental insights into the photophysical properties of 6AP compound...

Purpose. To develop a scale to measure (social) participation for use in rehabilitation, stigma reduction and social integration programmes. Method. A scale development study was carried out in Nepal, India and Brazil using standard methods. The instrument was to be based on the Participation domains of the International Classification of Functioning, Disability and Health (ICF), be cross-cultu...

Open-cage derivative C(60)(O)(4)(OH)(2)(NC(6)H(4)(t)Bu)(2) reacts with ICl to form a Baeyer-Villiger type product, which yields an intense green product upon treatment with HI.

Two papers examining mental incapacity among psychiatric in-patients are presented in the Journal this month – one investigation focuses on assessment reliability (Cairns et al, pp. 372–378) and one on the prevalence and predictors of incapacity (Cairns et al, pp. 379–385). The authors find that the MacArthur Competence Assessment Tool for Treatment (MacCAT– T) can be used reliably to assess ca...