Algorithm development

cb2Bib Field Recognition Rules

cb2Bib Search BibTeX and PDF Document Files

A simple extraction procedure for bibliographical author field

Approximate textual retrieval

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

The present Doctoral Thesis, entitled Computational Development of Quantum Molecular Similarity, fundamentally deals on the calculation of similarity measures arising from the comparison of electron density functions.

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

Efficient algorithm for quantitative assessment of similarities among atoms in molecules

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