Computational Chemistry in the Curriculum

A curated list of resources for incorporating computational chemistry into the curriculum. As a continuous work in progress , this list may contain omissions that are purely accidental. Please feel free to send missing links or new material to MoleCVUE.

Accreditation

• • ACS Guidelines & Supplements

Activities

Computational activities grouped by chemistry course.

Basis Sets

Need a particular basis set for an element? Here's where to find them.

• • Basis Set Exchange - One-stop shopping

  • ccRepo - A correlation-consistent basis set repository

  • Christiansen Group

  • Peterson Group

  • Sapporo Group

  • Stuttgart/Cologne Group

  • Truhlar Group

Course Materials

Whether you're designing a small module or an entire course, these syllabi, slides, exams and assignments are good points of reference.

• • Andrew Gilbert: Introduction to Computational Chemistry

  • Character tables

  • ChemViz

  • Chris J. Cramer: Computational Chemistry

  • Computational Chemistry and Organic Synthesis

  • Gustavo Scuseria: Computational Chemistry

  • Periodic Table Database

  • RSC Learn Chemistry: Computational Chemistry - Introductory handouts, videos, exercises and assessment materials.

Databases

Designing a new activity and want to check your results against known experimental and theoretical values?

• • NIST Computational Chemistry Comparison and Benchmark DataBase

Hardware

These sites eliminate the need for a local cluster.

• • Chem Compute - Free server for undergraduate teaching and research

  • MERCURY Consortium - Primarily Undergraduate Institutions across the USA

  • North Carolina High School Computational Chemistry Server - Serving North Carolina students & teachers

Literature

Computational pedagogy grouped by delivery method.

Online Texts

These digital texts maybe helpful for more than just online courses.

• • ACS Careers: Computational Chemistry

  • ACS PRF Summer School: Computation, Simulation, and Theory in Chemistry, Chemical Biology, and Materials Chemistry

  • Electronic Structure Theory

  • Introduction to Computational Chemistry

  • Sherrill Group Notes: Computational Chemistry

  • Theoretical Chemistry: A Self-Guided Introduction for College Students and non-experts

  • Wikipedia

Software

A large amount of computational chemistry software exists and keeping track of it can be tricky.

• • MolSSI Molecular Software Database - One stop shopping

  • GaussView - Molecular editor & visualization

  • IQmol - Molecular editor & visualization

  • MoleCVUE Software Index

  • MolView - 2D & 3D molecular visualization

  • WebMO - Web-based interface to computational chemistry packages

  • Wikipedia

    • Molecular Design

    • Molecular Graphics Systems

    • Monte Carlo

    • Quantum Chemistry & Solid State Physics

Videos

These videos are helpful both inside and outside a flipped classroom environment.

• • Chris J. Cramer: Computational chemistry - Videos for Chem 4021/8021 Computational Chemistry at the Univ. of Minnesota: a class taken by seniors and 1st-year graduate students

  • Exploring Chemistry (Foresman & Frisch) - Videos to compliment Exploring Chemistry 3rd Edition

  • Gaussian Inc - Tutorial videos

  • James B. Foresman: Gaussian & GaussView demos

  • TMPChem: Computational Chemistry