Mini-Course Materials Published
Slides, input templates, and example notebooks from the mini-course on electric response are available where licensing permits.
Latest News & Events
Announcements, seminars, workshops, materials releases, and editorial updates from the Computational Center for Molecular Structure and Interactions (CCMSI).
Mini-Course on Electric Response in Conjugated Chains
Focused mini-course on predicting polarizabilities and hyperpolarizabilities in conjugated chains with clear validation guidance.
Workshop: Profiling and Scaling Quantum-Chemical Workloads
Hands-on workshop on performance profiling, queue-aware job design, and reproducible pipelines for ab initio workloads.
Collaboration Call: Method Evaluation Projects
Invitation for academic and industry partners to evaluate computational protocols with clear validation metrics.
Reproducibility Materials Update
Updated checklists, templates, and scripts for transparent, reproducible computations and figure generation.
Seminar: Dynamics of Ureic Compounds
Methodological considerations for MD of ureic compounds: hydrogen bonding, thermostatting, sampling adequacy, and environment effects.
Teaching Module: Conformational Analysis of Esters and Amides
Classroom-ready module on PES scans, barrier estimation, solvent effects, and reporting conventions for clarity.
Seminar: Nucleic-Acid Bases in Polar Solvents
Comparing implicit and explicit solvation models for nucleic-acid bases, with sampling adequacy and uncertainty reporting.
Year in Review: 2024
Highlights from 2024: seminars, workshops, reproducibility materials, and benchmark initiatives.
Guide: HPC Pipeline Optimization for Quantum Chemistry
Queue-aware pipeline design, checkpointing, filesystem hygiene, and regression testing for credible throughput.
Practicum: Visualization of Molecular Trajectories
Verifying geometries, diagnosing artifacts, and creating publication-ready figures and short animations.
Publication Ethics Guidelines
Guidance on ethical publication, transparent authorship, accurate citation, and data stewardship.
Method Benchmarks Release
Curated benchmark set for small molecules: basis progression, functional comparisons, and error analysis with templates.
Editorial Initiatives Overview
Overview of reviews, special issues, and community standards for computational reporting and data availability.