New AMS Tutorial Video Series — Learn to Get the Most Out of the Amsterdam Modeling Suite
We’re excited to introduce a new series of short, focused tutorial videos designed to help you get the most out of the Amsterdam Modeling Suite (AMS).
Each tutorial highlights a specific feature or workflow — from molecular and materials simulations to advanced analysis and visualization — helping both new and experienced users make the most of AMS’s capabilities in chemistry, materials science, and catalysis research.
Our goal is to make it even easier to explore AMS, discover useful functionalities, and apply them directly to your research.
First video: Modeling Metal–Organic Frameworks (MOFs)
We’re starting the series with a tutorial on modeling metal–organic frameworks (MOFs) — a fascinating class of materials currently in the spotlight thanks to the recent Nobel Prize in Chemistry recognizing groundbreaking MOF research.
In this video, you’ll see how AMS can be used to easily set up, simulate, and analyze MOFs, making it a great tool for researchers studying porous materials, gas adsorption, or catalysis.
👉 Watch the video below and explore how AMS simplifies MOF modeling.
For more information, check out our GUI tutorial “Building Frameworks and Reticular Compounds”, or explore the scripting interface of Autografs if you want to run high-throughput simulations.
Second video: Automating Reaction Pathway Discovery with AMS PESExploration
In computational chemistry, identifying reaction pathways and transition states has long been one of the most time-consuming steps in mechanistic studies. Traditionally, researchers relied heavily on chemical intuition and manual trial and error to find transition states — often spending days or even weeks refining their results.
In this video, we introduce the PESExploration module — a powerful tool that automates the discovery of reaction pathways. Instead of manually pre-guessing geometries, PESExploration systematically maps the potential energy surface, identifying local minima, transition states, and full reaction networks.
Third video: Exciton Transfer Integrals with FOCDFT in ADF
This video demonstrates how to calculate singlet and triplet exciton transfer integrals using Fragment Orbital Constrained DFT (FOCDFT) within the Amsterdam Density Functional (ADF) program.
Exciton transfer integrals describe how excited states move between nearby molecules—key to modeling energy transport in materials through Förster and Marcus theory.
FOCDFT enables accurate construction of localized excited (diabatic) states by constraining charges or spins on molecular fragments.
The example focuses on pyrene dimers at different distances and orientations, using the CAM-B3LYP functional and a TZP all-electron basis set to ensure correct excited-state ordering and reliable coupling values.
From the results, the triplet-state electronic coupling is about 0.17 eV at a 3.5 Å separation, and the coupling strength decreases with distance. Similar methods apply to singlet states and can be extended to larger systems, such as pentacene trimers, with environmental effects included via COSMO or DRF.
🔜 What’s next?
We’ll be publishing new tutorials weekly, each focusing on a different AMS feature or workflow.
Follow along to learn practical tips and see how AMS can streamline your modeling work — from setting up systems and running simulations to analyzing complex data.
Stay tuned for upcoming topics, and don’t forget to subscribe to our newsletter or follow us on LinkedIn to get notified about new releases.
