Homogeneous catalysis & reactivity
Molecular quantum mechanics and machine learning approaches for studying reactivity and mechanism at the molecular level
Details
Chinese, English, Japanese, Korean
6 weeks / ~25 hours to complete
Introductory
$575 for non-student users
$150 for student / post-doc
When registering for the course, you will be able to choose your preferred start and end date. Within those dates, you will have asynchronous access to the course to work on your preferred schedule
Overview
Computational molecular modeling tools have proven effective in materials science research and development. Chemists, physicists and engineers working in materials science will increasingly encounter molecular modeling throughout their careers, making it critical to have a foundational understanding of the cutting edge tools and methods. These courses are ideal for those who wish to develop professionally and expand their CV by earning certification and a badge.
These computational chemistry courses offer an effective and efficient approach to learn practical computational chemistry for materials science:
- Work hands-on with Schrödinger’s industry-leading Materials Science Maestro software
- Jump start your research program by learning methods that can be directly applied to ongoing projects
- Learn topics ranging from density functional theory (DFT) to molecular dynamics to machine learning for materials design
- Perform a completely independent case study to demonstrate mastery of the course content
- Benefit from review and feedback from Schrödinger Education Team experts for course assignments and course-related queries
- Work on the course materials on your own schedule whenever convenient for you
This course comes with access to a web-based version of Schrödinger software with the necessary licenses and compute resources for the course:
Requirements
- A computer with reliable high speed internet access (8 Mbps or better)
- A mouse and/or external monitor (recommended but not required)
- Working knowledge of general chemistry
Certification
- A certificate signed by the Schrödinger course lead
- A badge that can be posted to social media, such as LinkedIn
What you will learn
MS Maestro interface
Learn how to use an industry-leading interface for materials science modeling. No coding or scripting required to run modeling workflows
Density functional theory
Learn to apply DFT for automated property prediction for organic and inorganic molecules
Reaction mechanism elucidation
Learn to leverage quantum mechanical workflows to predict reaction pathways and energetics
Machine learning
Learn to apply machine learning for rapid and accurate property prediction of organic molecules and catalytically active complexes
Modules
Module 1
Introduction to materials modeling
Video
Introduction to materials modeling and this online course
Video tutorial
Introduction to materials science (MS) Maestro
Video
Modeling for homogeneous catalysis and reactivity
Honor code agreement and checkpoint
Module 2
Molecular quantum mechanics
Video
Introduction to molecular quantum mechanics (mQM)
Tutorials
- Functionals, basis sets and geometry optimizations
- R-group enumeration
- QM multistage workflows
- Rigid and relaxed coordinate scans
- Energies of reactions
- Organometallic complexes
End of module checkpoint
Module 3
Molecular quantum mechanics
Tutorials
- Bond and ligand dissociation energy
- Beta elimination reactions
- Locating transition states: Part 1
- Locating transition states: Part 2
- Reaction workflow for polyethylene insertion
- Nanoreactor
- Design of asymmetric catalysts with automated reaction workflow
End of module checkpoint
Module 4
Machine learning
Video
Introduction to machine learning (ML)
Tutorials
- Machine learning for materials science
- Machine learning for homogeneous catalysis
End of module checkpoint
Module 5
Guided case study
Tutorials
- Fundamental organometallic reactivity
- Combining AutoTS and reaction workflow
End of Module Checkpoint
Module 6
Independent case study
Assignment
Predicting regioselectivity of hydroboration
Course completion and certification
Self-paced video lessons on materials modeling
Videos on practical theory break down complex scientific concepts (e.g. Molecular Quantum Mechanics)
Access cloud-based computing resources to perform calculations yourself
Hands-on step-by-step tutorials (e.g. Pharmaceutical Formulations course, pKa prediction)
Hands-on modeling in the web-based graphical user interface (e.g. Polymeric Materials course, Diffusion tutorial)
Videos on practical theory break down complex scientific concepts (e.g. Molecular Dynamics)
On-demand video lessons on materials modeling
Access cloud-based computing resources to perform calculations yourself
Perform case studies with expert feedback (e.g. Organic Electronic Course, Independent Case Study)
Video on practical theory break down complex scientific concepts (e.g. Machine Learning for Chemistry)
Videos on practical theory break down complex scientific concepts (e.g. Periodic Quantum Mechanics)
Videos on practical theory break down complex scientific concepts (e.g. Coarse-Graining)
Need help obtaining funding for a Schrödinger Online Course?
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Show off your newly acquired skills with a course badge and certificate
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Frequently asked questions
How much do the online courses cost?
Pricing varies by each course and by the participant type. For students wishing to take these courses, we offer a student price of $150 for introductory courses, $305 for the Materials Science bundle, and $870 for advanced courses. For commercial participants, the course price is $575 for introductory courses and $1435 for advanced courses and bundles.
When does the course start?
The courses run on sessions, which range from 3-6 week periods during which the course and access to software are available to participants. You can find the course session and start dates on each course page.
What time are the lectures?
Once the course session begins, all lectures are asynchronous and you can view the self-paced videos, tutorials, and assignments at your convenience.
How could I pay for this course?
Interested participants can pay for the course by completing their registration and using the credit card portal for an instant sign up. Please note that a credit card is required as we do not accept debit cards. Additionally, we can provide a purchase order upon request, please email online-learning@schrodinger.com if you are interested in this option. If you have any questions regarding how to pay for the course, please visit our funding options page.
Are there any scholarship opportunities available for students?
Schrödinger is committed to supporting students with limited resources. Schrödinger’s mission is to improve human health and quality of life by transforming the way therapeutics and materials are discovered. Schrödinger proudly supports the next generation of scientists. We have created a scholarship program that is open to full-time students or post-docs to students who can demonstrate financial need, and have a statement of support from the academic advisor. Please complete the application form if you qualify for our scholarship program!
Will material still be available after a course ends?
While access to the software will end when the course closes, some of the material within the course (slides, papers, and tutorials) are available for download so that you can refer back to it after the course. Other materials, such as videos, quizzes, and access to the software, will only be available for the duration of the course.
Do I need access to the software to be able to do the course? Do I have to purchase the software separately?
For the duration of the course, you will have access to a web-based version of Maestro, Bioluminate, Materials Science Maestro and/or LiveDesign (depending on the course). You do not have to separately purchase access to any software. While access to the software will end when the course closes, some of the material within the course (slides, papers, and tutorials) are available for download so that you can refer back to it after the course. Other materials, such as videos, quizzes, and access to the software, will only be available for the duration of the course. Please note that Schrödinger software is only to be used for course-related purposes.
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