Publications and Editorial Initiatives

CCMSI investigators disseminate research through peer-reviewed journals, conference proceedings, and invited chapters. We prioritize manuscripts that pair methodological innovation with transparent evaluation—clearly stating model assumptions, enumerating test sets, and reporting sensitivity to numerical parameters. Where journal policies allow, we provide machine-readable inputs, analysis scripts, and supplemental datasets to facilitate verification. Editorial activities include contributing to review articles, participating in special issues, and serving in roles that promote high standards for computational reporting and data availability.

Reporting Principles

• Describe levels of theory and basis sets with unambiguous identifiers; specify integration grids and thresholds.
• Report convergence behavior and any deviations from defaults that materially affect outcomes.
• Include uncertainty estimates and discuss sources of systematic error where relevant.
• Reference comparable experimental data judiciously, noting context and measurement uncertainty.

These practices enable readers to reproduce results, compare approaches fairly, and build upon our work without guesswork. By modeling transparent scholarship, CCMSI contributes to a research culture in which computational chemistry is both powerful and credible.