Computational Nuclear Chemistry: From Molecules to Materials
Overview
Computational chemistry is transforming how scientists and engineers study nuclear materials, radiochemistry, medical isotopes, and advanced energy systems. This three-day in-person course introduces participants to practical computational chemistry methods used to model and interpret nuclear-relevant chemical systems through a combination of lectures, guided demonstrations, and hands-on exercises.
Designed for learners with a science or engineering background, the course emphasizes practical application over theory. Participants will explore topics including molecular modelling, density functional theory (DFT), actinide and lanthanide chemistry, molten salts, spectroscopy, and computational best practices while gaining foundational skills that can be applied to research, industry, and graduate studies.
Upon completion of the in-person course, learners will receive a Certificate of Completion. While virtual attendance is an option, learners who do not attend the course in-person will not receive a Certificate of Completion. Learners are asked to contact continuouslearning@ontariotechu.ca by Sunday, August 9, 2026 to request virtual attendance details.
Learners who complete the program will be equipped to:
- Explain the purpose, applications, and limitations of computational chemistry in nuclear research.
- Prepare, run, and interpret basic molecular modelling and computational chemistry simulations.
- Analyze computational results, including molecular structures, energies, spectra, and thermodynamic properties.
- Apply computational chemistry concepts to nuclear-focused case studies involving isotopes, radiochemistry, and molten salts.
- Evaluate computational models using best practices for accuracy, uncertainty, and comparison with experimental data.
Who should attend?
This course is designed for individuals interested in applying computational chemistry techniques to nuclear-related research and engineering challenges.
This course is ideal for:
- Undergraduate and graduate students in chemistry, engineering, physics, or materials science.
- Researchers interested in molecular modelling and computational methods.
- Faculty members seeking practical exposure to computational chemistry tools.
- Professionals working in the nuclear, radiochemistry, isotope, or advanced materials sectors.
- Scientists transitioning into computational modelling.
- Industry professionals supporting nuclear research, fuel cycles, separations, medical isotopes, or materials development.
What you'll learn
Throughout the course, participants will build foundational computational chemistry skills through practical demonstrations and guided exercises.
- Fundamentals of computational chemistry: Build a strong foundation in molecular structure, electronic structure, density functional theory (DFT), basis sets, potential energy surfaces, geometry optimization, vibrational frequency analysis, and thermochemistry.
- Practical computational chemistry workflows: Learn how to prepare molecular structures, perform introductory computational analyses, interpret computational results, troubleshoot common issues, and evaluate findings using industry best practices.
- Nuclear-relevant chemical systems: Explore computational approaches for actinide and lanthanide chemistry, radiochemistry, isotope science, metal-ligand interactions, solvation models, and coordination chemistry.
- Molecular modelling techniques: Discover how computational modelling supports the study of molecular and condensed-phase systems relevant to nuclear materials, molten salts, spectroscopy, and other advanced chemistry applications.
- Data interpretation and scientific decision-making: Interpret molecular structures, reaction energies, vibrational spectra, thermodynamic properties, and computational models while understanding uncertainty, model limitations, and comparison with experimental results.
- Applied nuclear chemistry case studies: Work through realistic examples involving medical isotope production, molten salt chemistry, nuclear fuel chemistry, spectroscopy, radiochemical separations, and molecular modelling for nuclear applications.
Schedule
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Day 1: Foundations of Computational Chemistry
Morning: Introductory theory
- What computational chemistry can and cannot do
- Molecular structure and potential energy surfaces
- Molecular orbitals and electronic structure
- Basis sets and density functional theory
- Geometry optimization and vibrational frequencies.
Afternoon: Hands-On Computational Chemistry
- Preparing molecular structures for computational analysis
- Performing geometry optimizations
- Calculating and interpreting vibrational frequencies
- Exploring basic thermochemistry concepts
- Interpreting computational outputs and results
- Identifying common issues and applying troubleshooting techniques
Example systems: small molecules, simple metal-ligand complexes, nitrate/water coordination examples, or other computationally light systems.
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Day 2: Nuclear-Relevant Molecular Chemistry
Morning: Nuclear chemistry modelling considerations
- Actinide and lanthanide coordination chemistry
- Relativistic effects
- Solvation models
- Charge state, coordination number, and ligand binding
- Radiochemical separations and isotope-relevant chemistry
Afternoon: Guided examples and interpretation
- Metal-water, metal-nitrate, and metal-ligand model complexes
- Thermochemical cycles for ligand binding
- Interpreting bond lengths, coordination geometries, vibrational modes, and relative energies
- Best practices for comparing calculations to experimental data
Example systems: lanthanide/actinide analogues, nitrate complexes, chelator fragments, water coordination, and isotope-relevant molecular models.
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Day 3: Applied Nuclear Chemistry Case Studies and Computational Modelling
Morning: Applied case studies
- Medical isotope chemistry
- Radiochemical separations
- Molten salt and nuclear fuel chemistry
- Spectroscopy and computed observables
- Materials and condensed-phase modelling concepts
Afternoon: Computational modelling applications and responsible practice
- Computational modelling workflow overview
- Molecular and condensed-phase examples relevant to molten salts and nuclear materials
- Interpretation of computational results and case study outputs
- Model limitations, uncertainty, reproducibility, and reporting standards
- Open discussion of participant research interests and possible next steps
Example systems: molten salt fragments, simple condensed-phase demonstration systems, ligand-binding examples, and precomputed nuclear-relevant outputs.
Program information and Requirements
- Course structure
- Fees, discounts and registration
- Delivery
- Location and Parking
- Participant Requirements
- Technology requirements
This course is delivered primarily as an in-person learning experience, combining expert instruction with practical application. Each day includes a variety of learning activities designed to reinforce key concepts and provide participants with hands-on exposure to computational chemistry tools and techniques.
Participants can expect a combination of:
- Short lectures introducing core concepts and methodologies
- Guided computational chemistry demonstrations
- Hands-on computational exercises and working examples
- Discussion and interpretation of prepared computational outputs
- Nuclear-focused case studies illustrating real-world applications
- Interactive question-and-answer sessions with the instructor
The hands-on activities are designed around calculations that can either be completed during the course or interpreted using precomputed outputs. This approach minimizes computing requirements, reduces software barriers, and ensures the course remains accessible to participants with little or no prior computational chemistry experience.
To receive a Certificate of Completion learners must:
- Attend (in-person) all three (3) days of the course
- Participate in course activities
In-person Course
| Registration fee | Registration status |
|---|---|
| $530.09 CAD + HST (regular) |
|
Discounts
The Alumni/Staff Discount applies to registration in this program/course.
If you are alumni or staff, contact continuouslearning@ontariotechu.ca with your Student/Banner ID before registering for details about how to apply this discount.
Registration
You can register for this course through the secure online registration form. All course fees must be paid at the time of registration.
In-person delivery
Location
This course takes place at Ontario Tech’s North Oshawa campus: Ontario Tech University (2000 Simcoe Street North, Oshawa ON). Specific details regarding the exact building and room location will be communicated with learners to the email provided during registration.
Parking
Free parking is available in the Founders Lot 2 parking lot (Campus map). A parking voucher will be provided to learners on the first day.
