Theoretical & Computational Chemistry

Study sheet

This discipline uses mathematical models, computer simulations, and quantum mechanics to calculate chemical properties and reaction pathways. Learners will understand how to predict molecular behavior, simulate chemical systems, and interpret experimental data using computational tools.

6 resources

Level

Language

Type

🌐Websites(5)

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website👁️ 0

Psi4 Quantum Chemistry

Free open-source software

beginner🇬🇧

website👁️ 0

ORCA Forum

Computational chemistry practitioner discussions

beginner🇬🇧

website👁️ 0

theochem.org

Theochem.org is a resource hub for theoretical and computational chemistry, featuring tutorials, lectures, and reference material on quantum chemistry methods, molecular modeling, and related topics. It also provides links to software tools and practical exercises to apply these methods.

intermediate🇬🇧

website👁️ 0

molssi.org

MolSSI.org is the Molecular Sciences Software Institute, a nonprofit that advances software development for computational chemistry and molecular sciences. The site provides educational resources, tutorials, software standards and best practices, and connections to open-source projects, tools, and internship opportunities for researchers and developers.

intermediate🇬🇧

website👁️ 0

cccbdb.nist.gov

CCCBDB (Computational Chemistry Comparison and Benchmark Database) from NIST is a searchable database of computed gas-phase thermochemistry data for molecules and radicals linked to quantum-chemistry methods. It provides calculated energies, enthalpies of formation, vibrational frequencies and zero-point energies, heat capacities, and benchmark data across various levels of theory and basis sets, with downloadable datasets.

intermediate🇬🇧

🎙️Podcasts(1)

podcast👁️ 0

The Basis

Happiness. Listen to caller's personal dramas four times each week. With new questions answered every segment, and an occasional short interview, this is The Rational Basis of Happiness (r) radio show hosted by Dr. Ellen Kenner, a private practice clinical psychologist. She will take your calls and questions on any personal issue! Call anytime, toll free 877-Dr-Kenner or visit drkenner.com (where you can also download free chapter one of her serious relationships guidebook) HOW TO ASK A QUESTION: Visit DrKenner.com for more information. PODCASTS FROM PAST YEARS are at drkenner.com

beginner🌐

Frequently Asked Questions

What are the best free resources to learn Theoretical & Computational Chemistry?

Dantes has curated 6 resources for Theoretical & Computational Chemistry, including 5 websites, 1 podcasts. All resources are hand-picked for quality — no algorithmic filler. Browse the full list above to find the format that works best for you.

Is Theoretical & Computational Chemistry hard to learn?

Theoretical & Computational Chemistry is approachable at the beginner level — there are resources here specifically for those starting from scratch. As you progress, intermediate and advanced material is also available to take your skills further.

What types of Theoretical & Computational Chemistry learning resources are available on Dantes?

For Theoretical & Computational Chemistry, Dantes has curated 5 websites, 1 podcasts. Each resource type serves a different learning style: videos and YouTube for visual learners, books for depth, courses for structured progression, and websites for quick reference.

How does Dantes select Theoretical & Computational Chemistry resources?

Dantes is an algorithm-free learning directory. Resources are hand-curated based on quality, accuracy, and usefulness — not engagement metrics or paid placements. The goal is to surface the best learning material for Theoretical & Computational Chemistry, whether it's a free YouTube series, a classic textbook, or an open courseware from a top university.

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