Algorithm development

cb2Bib Field Recognition Rules

cb2Bib Search BibTeX and PDF Document Files

A simple extraction procedure for bibliographical author field

Approximate textual retrieval

Gaussian mapping of chemical fragments in ligand binding sites

The Laplace transform perturbative triples correction ansatz

Linear scaling approaches to Quantum Macromolecular Similarity: Evaluating the similarity function

Scaling reduction of the perturbative triples correction (T) to coupled cluster theory via Laplace transform formalism

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

Efficient algorithm for quantitative assessment of similarities among atoms in molecules

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