Catalysis_Hero

Homogeneous catalysis and reactivity


Molecular quantum mechanics and machine learning approaches for studying reactivity and mechanism at the molecular level

Details
Modules
6
Duration
6 weeks / ~25 hours to complete
Level
Introductory
Cost
$545 for non-student users
$140 for student / post-doc
Course Timeframe
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
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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
2 Hours

Introduction to materials modeling

Video
Videos
  • Introduction to materials modeling and this online course
  • Modeling for homogeneous catalysis and reactivity
Video Tutorial
Video tutorials

Introduction to materials science (MS) Maestro

End checkpoint
End of module checkpoint
Module 2
7 Hours + Compute Time

Molecular quantum mechanics

Video
Video

Introduction to molecular quantum mechanics (mQM)

Tutorial
Tutorials
  • Functionals, basis sets and geometry optimizations
  • R-group enumeration
  • QM multistage workflows
  • Rigid and relaxed coordinate scans
  • Energies of reactions
  • Organometallic complexes
End checkpoint
End of module checkpoint
Module 3
7 Hours + Compute Time

Molecular quantum mechanics

Tutorial
Tutorials
  • Bond and ligand dissociation energy
  • Beta elimination reactions
  • Locating transition states: Part 1
  • Locating transition states: Part 2
  • Reaction workflow for polyethylene insertion
End checkpoint
End of module checkpoint
Module 4
3 Hours + Compute Time

Machine learning

Video
Video

Introduction to machine learning (ML)

Tutorial
Tutorials
  • Machine learning for materials science
  • Machine learning for homogeneous catalysis
End checkpoint
End of module checkpoint
Module 5
2 Hours + Compute Time

Guided case study

Tutorial
Tutorial

Fundamental organometallic reactivity

End checkpoint
End of Module Checkpoint
Module 6
4 Hours + Compute Time

Independent case study

Assignment
Assignment

Predicting regioselectivity of hydroboration

Course completion
Course completion and certification
Self-paced video lessons on materials modeling

Self-paced video lessons on materials modeling

Videos on practical theory break down complex scientific concepts (e.g. Molecular Quantum Mechanics)

Videos on practical theory break down complex scientific concepts (e.g. Molecular Quantum Mechanics)

Access cloud-based computing resources to perform calculations yourself

Access cloud-based computing resources to perform calculations yourself

Hands-on step-by-step tutorials (e.g. Pharmaceutical Formulations course, pKa prediction)

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)

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)

Videos on practical theory break down complex scientific concepts (e.g. Molecular Dynamics)

On-demand video lessons on materials modeling

On-demand video lessons on materials modeling

Access cloud-based computing resources to perform calculations yourself

Access cloud-based computing resources to perform calculations yourself

Perform case studies with expert feedback (e.g. Organic Electronic Course, Independent Case Study)

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)

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. Periodic Quantum Mechanics)

Videos on practical theory break down complex scientific concepts (e.g. Coarse-Graining)

Videos on practical theory break down complex scientific concepts (e.g. Coarse-Graining)

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)

What our alumni say

“Clear instructions with a well-designed interface allowed me to run some of my own first molecular dynamics simulations. The information from the course felt much more secure than the information from YouTube because I knew it was developed by experts”
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Graduate Student
“The course let me talk confidentially about molecular modeling and what it can do. For me, this was a nice experience which left me with many ideas for applying molecular modeling in the research area of our department, not only for me but also for my colleagues.”
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Graduate Student
“As always, the course is very well designed. Formulation is quite outside my comfort zone in terms of theory and modeling but this course provided me with knowledge of evaluating what modeling can facilitate in the real world. Really great design and education process.”
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Senior DirectorTherapeutic Protein Design

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 $140 for introductory courses, $290 for the Materials Science bundle, and $825 for advanced courses. For commercial participants, the course price is $545 for introductory courses and $1365 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.

How can I preview the course before registering?
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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Supporting Associations

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