Adsorption of NH3 and H2O molecules on pristine and B–doped Al12N12 nano–cage was investigated using density functional theory, by means of B3LYP and X3LYP functionals. Both NH3 and H2O molecules were found to bind to an Al atom of Al12N12 via chemisorption, releasing energies ranging from –1.48 to –1.53 and –1.16 to –1.22 eV, respectively. The binding energies of X3LYP functional are somewhat ...

The first systematic study of the CrðH2OÞ n ðnZ1K4Þ series of clusters is herein presented at the level of the unrestricted DFT B3LYP level in conjunction with electron core potential basis sets. The present structures are relevant for laser-induced and laser-ablation syntheses of chromium compounds, and also for fundamental spectroscopy studies of metal-bearing species in the gas phase. Calcul...

This study presents a numerical assessment of total energy related physical quantities estimated using the orbital-specific (OS) global and range-separated hybrid functionals, designed to satisfy the linearity condition for orbital energies (LCOE). The numerical assessment demonstrates that accurate evaluation of the reaction energies, reaction barrier, and dissociation curve can be achieved vi...

The addition and abstraction reactions of OH radical with benzoate anion are investigated by density functional theory calculations that include solvent effects using UB3LYP, UCAM-B3LYP, UmPW1PW91 and UM06-2X functionals with the 6-311++G(2d,2p) basis set. Geometry optimizations of the reactants, products and transition state species are performed for the possible reaction paths. For the additi...

The structures and IR spectra of CF3OCH3, CF3OCF2H, and CF3OCF2CF2H and corresponding alkanes CF3CH3, CF3CF2H, and CF3CF2CF2H have been calculated using the B3LYP method with a 6-311G(2d,2p) basis set. The calculated IR spectra are consistent with, and provide additional confidence in, the available experimental data.

The (13)C and (1)H isotropic chemical shift values computed at HF, BLYP, B3LYP, and MPW1PW91/6-311+G(2d,p) levels of theory, for the BLYP and B3LYP/6-31G(d,p) optimized geometries of adamantane, 2-adamantanone, and 2,4-methano-2,4-dehydroadamantane ([3.1.1] propellane) are reported and compared with the experimental data. Except for the "inverted" carbon atoms and some of their nearest neighbor...

We examine some mathematical aspects of learning unknown mappings with the Mixture of Experts Model MEM Speci cally we observe that the MEM is at least as powerful as a class of neural networks in a sense that will be made precise Upper bounds on the approximation error are established for a wide class of target functions The general theorem states that kf fnkp c n r d for f W r p L a Sobolev c...

The original purpose of component–based development was to provide techniques to master complex software, through composition, reuse and parametrisation. However, such systems are rapidly moving towards a level in which software becomes prevalently intertwined with (continuous) physical processes. A possible way to accommodate the latter in component calculi relies on a suitable encoding of con...

The formalism of Hybrid Functional Petri Nets (HFPN) has proved its convenience for simulating biological systems. The drawback of the noticeable expressiveness of HFPN is the difficulty to perform formal verifications of dynamical properties. In this article, we propose a model-checking procedure for Timed Hybrid Petri Nets (THPN), a sub-class of HFPN. This procedure is based on the translatio...