to improve drug selectivity toward target cells, one interesting approach for drug delivery is to use polymer nanoparticles. a two-layered oniom becke3- lyp: uff calculation was carried out to study the structural and thermodynamic properties of the interaction between acetamide derivatives and the pca-peg-pca copolymers. the interaction enthalpies and the gibbs free energies between acetamide ...

The electronic characteristics, including the density of state and bond length, in addition to spectroscopic properties such as IR spectrum Raman scattering, a function frequency Sn10O16, C24O6, hybrid junction (Sn10O16/C24O6) were studied. methodology uses DFT for all electron levels with B3-LYP (Becke level, 3-parameters, Lee–Yang-Parr), 6-311G (p,d) basis set, Stuttgart/Dresden (SDD) using G...

This paper presents a powerful animation engine, called Maxine, to develop applications with embodied animated agents. The engine, based on open source tools, allows the management of scenes and virtual characters, and allows multimodal and emotional interaction with the users. The virtual actors are provided with facial expressions, lyp-synch, emotional voice, and can vary their answers depend...

Density functional theory (DFT) was combined with solution of the Poisson equation for continuum dielectric media to compute accurate redox potentials for several mononuclear transition metal complexes (TMCs) involving iron, manganese, and nickel. Progress was achieved by altering the B3LYP DFT functional (B4(XQ3)LYP-approach) and supplementing it with an empirical correction term G(X) having t...