Mission and Core Values

CCMSI advances computational chemistry through the development, validation, and responsible application of methodologies for predicting the structure and properties of molecules across size scales. Our mission is threefold: (i) to produce reliable, well-documented computational protocols; (ii) to educate scientists who can design, execute, and critically assess numerical experiments; and (iii) to promote transparent, ethical research practices that facilitate cumulative progress. The Center’s activities reflect a commitment to accuracy, scalability, and interpretability, recognizing that predictive chemistry depends on both sound theory and careful engineering.

Core Values

• Scientific Integrity. We document approximations, quantify uncertainty, and avoid overstating the scope of our conclusions. Results are communicated with sufficient detail to enable independent verification.
• Educational Excellence. Training emphasizes conceptual understanding, hands-on practice, and reproducibility—version control, environment capture, and clear computational provenance.
• Collaboration. Interdisciplinary teams integrate chemistry, physics, applied mathematics, and computer science to tackle complex molecular problems.
• Inclusion. We cultivate an environment where diverse perspectives are welcomed and respected, and where mentoring is proactive and equitable.
• Open Knowledge Exchange. Where allowed by licensing and agreements, we share inputs, analysis notebooks, and didactic datasets to support community validation and reuse.

CCMSI programs include lecture series, workshops, seminar discussions, editorial initiatives, and summer research experiences. These activities create feedback loops between method development, application, and pedagogy. By foregrounding validation and transparency, the Center helps ensure that computational insights contribute constructively to experimental design, materials discovery, and mechanistic understanding.