This page collects software developed in Henrique de Castro Silva Junior’s research and teaching work, now organized as part of the public software surface of Q2M3 – Grupo de Pesquisa em Química Quântica de Magnetismo e Materiais Moleculares.
The focus is practical: tools that make coordination chemistry, ORCA output analysis, spectra, molecular geometry, and chemical education easier to inspect, teach, reproduce, and extend.
Last source check: June 13, 2026, from the public GitHub repositories.
Q2M3 research tools
Q-Shape
Quantitative coordination-geometry analysis in the browser. Q-Shape analyzes metal-complex coordination environments with Continuous Shape Measures, compares structures against reference polyhedra, and produces publication-oriented reports.
- Use case: coordination chemistry, CShM analysis, distorted polyhedra, and batch inspection of XYZ/CIF structures.
- Highlights: local browser execution, 92 reference geometries, metal-center and coordination-sphere handling, 3D visualization, PDF reports, CSV export, and multi-structure batch analysis.
- Status: JavaScript web app, MIT license, latest public release v1.5.0.
Try online | GitHub | v1.5.0 release | DOI
ORCAParser
Structured parsing for ORCA quantum-chemistry output files. ORCAParser turns ORCA jobs into reusable JSON, CSV, HDF5, and Markdown outputs for inspection, comparison, automation, and downstream analysis.
- Use case: ORCA output auditing, reproducible data extraction, parser-backed computational chemistry, and dataset construction.
- Highlights: SCF, orbitals, solvation, TDDFT/CIS, GOAT, CASSCF/NEVPT2, CCSD, EOM/STEOM-CCSD, EPR, NBO/NPA, relaxed scans, excited-state optimizations, symmetry-aware parsing, and final-snapshot exports.
- Status: Python project, GPL-3.0 license, active public repository.
ORCASpectrumPlot
A desktop GUI for ORCA .spectrum files. ORCASpectrumPlot loads, broadens, shifts, visualizes, and exports spectra from ORCA excited-state dynamics workflows.
- Use case: quick visual inspection and processing of ORCA ESD spectral data.
- Highlights: Gaussian convolution, FWHM control, energy-range selection, wavelength shifts, interactive plotting, and CSV export.
- Status: Python GUI, GPL-3.0 license, latest public release v1.1.0.
Teaching and outreach tools
NomenclaturaQuimica
A browser-based app for practicing inorganic-compound nomenclature. NomenclaturaQuimica is a static HTML/CSS/JavaScript teaching tool for IUPAC-style inorganic nomenclature practice.
- Use case: students practicing cations, anions, salts, acids, bases, and oxides.
- Highlights: interactive quiz, flashcards, category and difficulty selection, mixed formula/name modes, performance analysis, result export, light/dark themes, and offline use.
- Status: static web app, MIT license, online demo available through GitHub Pages.
The GitHub repositories are the source of truth for installation instructions, examples, licenses, issue tracking, and current development status.