An extension of density functional theory to situations with significant nondynamical correlation is presented. The method is based on the spin–flip ~SF! approach which is capable of describing multireference wave functions within a single reference formalism as spin–flipping, e.g., a→b, excitations from a high-spin (M s51) triplet reference state. An implementation of the spin–flip approach wi...

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...

In the present work, we have theoretically studied the one and two-photon absorption (OPA and TPA) probabilities of the native D-luciferin molecule and attempted to find the origin of its larger TPA cross-sections in polar solvents than in non-polar ones. The calculations using state-of-the-art linear and quadratic response theory in the framework of time-dependent density functional theory usi...

Four approximate Density Functional Theory methods, the standard hybrid B3LYP functional, the hybrid mPW1PW91 functional designed to account for van der Waals forces, the one-parameter meta hybrid TPSSh functional, the general-purpose meta hybrid MPWB1K functional and one Molecular Orbital Theory method, the standard Moller-Plesset perturbation theory up to second-order MP2, have been assessed ...

In this paper the behaviour of a multiobjective cooperativecoevolutive hybrid algorithm for the optimization of the parameters defining a Radial Basis Function Network developed by our group, is analyzed. In order to demonstrate the robustness of the behaviour of the presented methodology when the parameters of the algorithm are modified, a statistical analysis has been carried out. In the pres...

In this research, we report the results of DFT calculations using xc-hybrid functional, B3LYP and employ NBO interpretation to investigate the stereoelectronic effects. Electrostatic and steric impacts on the conformational properties of 1,2-difluorodiazene (1), 1,2-dichlorodiazene (2) and 1,2-dibromodiazene (3) are also studied. Factors determining the thermodynamically stable molecular struct...

conclusions excellent esthetic and functional results achieved; total treatment duration was about 72 months. case presentation this is a case report about the successful orthodontic treatment of a patient with mild hemifacial microsomia (hfm), using a non-surgical orthopedic and orthodontic treatment approach. the aim of this approach was to make the best noninvasive modality to treat hfm. a 7...

The electronic and structural properties of single wall carbon nanotubes (SWCNTs) interacted with 4-amino phenyl-azobenzene were theoretically investigated by using the hybrid DFT (hybrid-density functional theory) calculations. The amount of thermodynamic parameters of this reaction in the gas and aqueous phase suggesting thermodynamic favourability for adsorption of 4-amino phenyl-azobenzene ...

The Hybrid Functional Petri Nets (HFPN) formalism has already shown its convenience for modelling biological systems. This class of models have been fruitfully applied in biology but the remarkable expressiveness of HFPN often leads to incomplete formal validations. In this paper, we propose a formal logical framework for Timed Hybrid Petri Nets (THPN), a sub-class of HFPN. We propose an extens...

We combine two notable streams of neural networks research: Adaptive Resonance Theory (ART) and Growing Neural Gas (GNG) networks. In particular we modify the AppART neural network formulation by introducing GNG based training features. The resulting neural network outperforms its original version as well as other neural models while maintaining the functional approximation properties and hybri...