Crystallographic structure

Synthesis and structure-activity relationships of new benzodioxinic lactones as potential anticancer drugs

Desenvolupament computacional de la semblança molecular quàntica

Starting with the electron probability function and its mathematical constraints, Atomic Shell Approximation (ASA) densities are developed, and algorithms for maximizing similarity between molecular densities are presented. Further, algorithms for similarity among Bader atoms are covered, and a definition of similarity for crystalline structures related to softness in superconductivity is introduced.

On the strength of the C-H···O hydrogen bond and the eclipsed arrangement of the methyl group in a tricyclic orthoamide trihydrate