Quantum similarity measures

Tables of Atomic Densities

Tables of atomic densities from hydrogen to krypton build from simplified 1S Gaussian representations of the electron density are provided.

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.

Quantum Molecular Similarity Measures (QMSM) and the Atomic Shell Approximation (ASA)

Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations

Atomic Shell Approximation: Electron density fitting algorithm restricting coefficients to positive values