Atomic shell approximation

Tables of Atomic Densities

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

Gaussian mapping of chemical fragments in ligand binding sites

Tables of atomic densities from H to Kr

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

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

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

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