We study the electronic structure of black phosphorus by combining state-of-the-art density functional theory, multiple scattering calculations and electron energy loss spectroscopy. The hybrid functionals HSE03 and PBE0 are tested to investigate whether they give an improved description compared to the more traditional PZ-LDA and PBE-GGA functionals. These calculations are compared with invest...

Some theoretical properties were analyzed and compared with the experimental data for Tamoxifen molecule, a drug commonly used as complementary therapy for breast cancer. The molecular structure and some chemical reactivity parameters were calculated through Density Functional Theory using different functionals, including B3LYP, PBE0, PBEPBE, TPSS, TPSSh and the M05 and M06 density functionals ...

A detailed analysis of the selected DFT functionals for the calculations of interaction-induced dipole moment, polarizability and first-order hyperpolarizability has been carried out. The hydrogen-bonded model chains consisting of HF, H(2)CO and H(3)N molecules have been chosen as a case study. The calculations of the components of the static electric properties using the diffuse Dunning's basi...

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...