Ontwikkeling, implementatie en toepassing van het ontwerp van moleculen met optimale eigenschappen binnen het kader van conceptuele "Density Functional Theory". (FWOTM567)

So far, most theoretical research has been limited to compute, explain and/or predict properties or reactivity of certain molecules. The aim of this project is exactly the opposite: it uses the computation of certain reactivity indices to design molecules with optimal properties and/or reactivity. The procedure consists of optimizing a nuclear-electron interaction potential v(r) that generates a molecular system (by constructing v(r) from a linear combination of atomic potentials, LCAP) with desired properties. This potential is determined by the position and type of the atoms that constitute the system. By choosing a number of sites and by linking with each site a set of possible atoms or functional groups, the coefficients of the LCAP can be varied and optimized through the minimization or maximization of our target property w.r.t. these coefficients. Finally the optimized coefficients are evaluated by constraining the nuclear charges to integer values. The first step of this project is the implementation and testing of this procedure. Next, it will be applied in more challenging problems, like finding stable singlet biradicals, searching new organic 1t-radical crystals with conducting properties and improving the interaction between polymers and carbon nanotubes without altering the mechanical and conducting properties of the latter

Trefwoorden:Chemistry

Disciplines:Theoretische en computationele chemie