Deformation

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.

Toward a global maximization of the molecular similarity function: Superposition of two molecules

Algorisme d'optimització global de les mesures de semblança quàntica molecular