for the development of H2 storage methods by adsorption of H2 on the various types of graphene layer SWNTs with different orientations of the hydrogen molecule.
for the determination of the mechanisms of formation of hydrated clathrates of methane catalysed by surfactants (such as, for example, SDS) for the chemical storage of energy.
for the accurate and systematic calculation of speed coefficients for the study of atmospheres and the effects of the presence of CO2
for the estimation of microchanon speed constants in multichannel complex reactions from calculations performed by statistical calculations RRKM
realization of new molecular applications---Molecular Dynamics Simulations
by refining the potential model Adapted Molecular Polarizability Centers for Force Fields (AMPF) applied to systems containing peptide bonds such as N-methylacetamide (NMA).
through classical molecular dynamics calculus campaigns using the DL_POLY code for NMA-NMA, NMA-H2O systems with calculation applications for K + - H2O, Na + - H2O, K + - C6H6, C6F6 and NMA systems in aqueous solutions concentrations.
To the development of theoretical-computational methodologies
for the development of approaches based on intensive calculation for the study of the dynamics of elementary processes of interest for astrochemistry and the chemistry of planetary atmospheres and the relative simulations of energy production / transfer processes. For this purpose, innovative methodologies of quantum computation have been produced and applied, and classic of the properties of the atom-diatom systems, of the probability of reaction and of the estimation of the experimental observables (cross sections and reaction speed coefficients) with particular reference to the reactions H + D2, He + H2, H + Cl2.
for the implementation of the formalism of the Bond-order coordinates for the fitting of the potential energy surfaces and the calculation of the state-state probability of the atom-diatom systems in the elementary processes.
for the design of programs based on the Semiclassical technique (SC) Initial Value Representation (IVR) which avoids the search for root trajectories, fully utilizes the parallel and distributed characteristics of modern computing platforms. Specific applications have been developed for elementary reactions such as H + H2, N + N2, He + H2.