The Amsterdam Modeling Suite (SCM)

YouTube video by AmsterdamDensityFunctional Visualizing HOMO–LUMO Localization in DNA Bases with AMSlevels + DFTB

Explore 𝗔𝗠𝗦𝗹𝗲𝘃𝗲𝗹𝘀 in this tutorial video! 🎥 See how 𝗳𝗿𝗮𝗴𝗺𝗲𝗻𝘁-𝗯𝗮𝘀𝗲𝗱 𝗮𝗻𝗮𝗹𝘆𝘀𝗶𝘀 makes 𝗼𝗿𝗯𝗶𝘁𝗮𝗹 𝗹𝗼𝗰𝗮𝗹𝗶𝘇𝗮𝘁𝗶𝗼𝗻 faster, clearer, and more 𝗶𝗻𝘁𝘂𝗶𝘁𝗶𝘃𝗲. Perfect for learning and practical applications. Watch here: youtu.be/VumU30V6Tu0 #compchemsky #matsky

YouTube video by AmsterdamDensityFunctional Unlock Faster Transition State Verification in AMS: How to Use PESPointCharacterization

A very practical shortcut for computational chemists—𝘃𝗲𝗿𝗶𝗳𝘆𝗶𝗻𝗴 𝘁𝗿𝗮𝗻𝘀𝗶𝘁𝗶𝗼𝗻 𝘀𝘁𝗮𝘁𝗲𝘀 𝗺𝘂𝗰𝗵 𝗳𝗮𝘀𝘁𝗲r without compromising accuracy. Definitely a timesaver in day-to-day calculations!
youtu.be/3xgpMGbPPeM #compchemsky #matsky

YouTube video by AmsterdamDensityFunctional Fast & Accurate Excited-State Calculations for PCBM: TDDFT vs sTDDFT in ADF | AMS

Explore how to model 𝗣𝗖𝗕𝗠 𝗮𝗯𝘀𝗼𝗿𝗽𝘁𝗶𝗼𝗻 𝘄𝗶𝘁𝗵 𝗧𝗗𝗗𝗙𝗧 and the faster sTDDFT in ADF. Learn to set up 𝗲𝘅𝗰𝗶𝘁𝗲𝗱-𝘀𝘁𝗮𝘁𝗲 𝗰𝗮𝗹𝗰𝘂𝗹𝗮𝘁𝗶𝗼𝗻𝘀, visualize spectra, and compare accuracy vs computational cost for 𝗼𝗿𝗴𝗮𝗻𝗶𝗰 𝗽𝗵𝗼𝘁𝗼𝘃𝗼𝗹𝘁𝗮𝗶𝗰𝘀.
youtu.be/MYStR_h2cII #compchemsky #matsky

YouTube video by AmsterdamDensityFunctional Streamline Computational Workflows with Python in the Amsterdam Modeling Suite | AMS

🚀 𝗡𝗲𝘄 𝗔𝗠𝗦 𝘃𝗶𝗱𝗲𝗼! Learn how to export your GUI setups directly to Python scripts and automate 𝗵𝗶𝗴𝗵-𝘁𝗵𝗿𝗼𝘂𝗴𝗵𝗽𝘂𝘁 𝘀𝗶𝗺𝘂𝗹𝗮𝘁𝗶𝗼𝗻𝘀 in Jupyter Lab. Faster workflows, smarter materials design. 🔋🐍 www.youtube.com/watch?v=rHJu... #compchemsky #matsky

𝗦𝗖𝗠 𝗶𝘀 𝗮𝘁 #𝗔𝗜𝗖𝗵𝗘𝟮𝟬𝟮𝟱 𝗶𝗻 𝗕𝗼𝘀𝘁𝗼𝗻! 🎉 Visit us at 𝗕𝗼𝗼𝘁𝗵 𝟮𝟬𝟳 and catch 𝘁𝗮𝗹𝗸𝘀 & 𝗽𝗼𝘀𝘁𝗲𝗿𝘀 from Nestor Aguirre and Wei-Lin Chen on catalysis, ML, and materials modeling. Don’t miss it!
#matsky #compchemsky

YouTube video by AmsterdamDensityFunctional Modeling Chemical Vapor Atomic Layer Deposition with the Amsterdam Modeling Suite | AMS

Ever wondered how a 𝘁𝗵𝗶𝗻 𝗳𝗶𝗹𝗺 𝗴𝗿𝗼𝘄𝘀 𝘄𝗶𝘁𝗵 𝗮𝘁𝗼𝗺𝗶𝗰 𝗿𝗲𝘀𝗼𝗹𝘂𝘁𝗶𝗼𝗻? 🌟 Simulate adsorption, reactions, and layer-by-layer growth with MD/MC in the Amsterdam Modeling Suite — atom-by-atom insights before stepping into the lab!
www.youtube.com/watch?v=G6Wj... #compchemsky #matsky

YouTube video by AmsterdamDensityFunctional Exciton Transfer Integrals with FOCDFT in ADF | Singlet and Triplet States | AMS

Exciton transport made easy with 𝗙𝗢𝗖𝗗𝗙𝗧 𝗶𝗻 𝗔𝗗𝗙 💡
Calculate singlet & triplet transfer integrals, explore distance/orientation effects in pyrene dimers, and extend to larger systems.
youtu.be/oKP_4XI4iXw #compchemsky #matsky

YouTube video by AmsterdamDensityFunctional Automating Reaction Pathway Discovery with AMS PESExploration | AMS

This week’s AMS video explores 𝗣𝗘𝗦𝗘𝘅𝗽𝗹𝗼𝗿𝗮𝘁𝗶𝗼𝗻, our tool for 𝗮𝘂𝘁𝗼𝗺𝗮𝘁𝗶𝗻𝗴 𝗿𝗲𝗮𝗰𝘁𝗶𝗼𝗻 𝗽𝗮𝘁𝗵𝘄𝗮𝘆 𝗱𝗶𝘀𝗰𝗼𝘃𝗲𝗿𝘆. See how it finds transition states & maps reactions in real time! 🎥 www.youtube.com/watch?v=lrmy... #compchemsky #matsky

Congratulations, Marcel!

𝗛𝗲𝗮𝗱𝗶𝗻𝗴 𝘁𝗼 #𝗘𝗖𝗦𝟮𝟰𝟴 𝗶𝗻 𝗖𝗵𝗶𝗰𝗮𝗴𝗼 (𝗢𝗰𝘁 𝟭𝟮–𝟭𝟲)? Visit us at 𝗕𝗼𝗼𝘁𝗵 #𝟱𝟬𝟮 to explore the Amsterdam Modeling Suite (AMS) for battery & materials research. Don’t miss Nicolas Onofrio’s poster on Oct 13, 18:00 (A03 Symposium). 🔋
#compchemsky #matsky

YouTube video by AmsterdamDensityFunctional AMS insights: Design Your Own Metal–Organic Frameworks (MOFs) with Autografs

𝗠𝗢𝗙𝘀 𝗮𝗿𝗲 𝗶𝗻 𝘁𝗵𝗲 𝘀𝗽𝗼𝘁𝗹𝗶𝗴𝗵𝘁 𝗮𝗳𝘁𝗲𝗿 𝘁𝗵𝗲 𝗿𝗲𝗰𝗲𝗻𝘁 𝗡𝗼𝗯𝗲𝗹 𝗣𝗿𝗶𝘇𝗲! 🎉 Check out this AMS video tutorial to see how easy it is to generate, optimize, and explore MOF structures — including custom SBUs and defects. #MOFs #chemnobel #chemsky #compchemsky youtu.be/L9C2drf0VqA?...

🚀 𝗘𝘅𝗰𝗶𝘁𝗶𝗻𝗴 𝗣𝗵𝗗 𝗼𝗽𝗽𝗼𝗿𝘁𝘂𝗻𝗶𝘁𝘆 𝗶𝗻 𝗔𝗺𝘀𝘁𝗲𝗿𝗱𝗮𝗺! Join us to develop methods & software for simulating vibrational spectroscopies of chiral molecules. 3-year EU Marie Curie position with attractive benefits. Apply here: www.scm.com/news/job-ope... #matsky #compchemsky

𝗦𝗖𝗠 𝗶𝘀 𝗵𝗲𝗮𝗱𝗶𝗻𝗴 𝘁𝗼 𝗦𝗘𝗠𝗜𝗖𝗢𝗡 𝗪𝗲𝘀𝘁 𝟮𝟬𝟮𝟱 (𝗢𝗰𝘁 𝟲–𝟵, 𝗣𝗵𝗼𝗲𝗻𝗶𝘅)!

Join us at Chips & Drinks – NL Showcase 🇳🇱 on 𝗢𝗰𝘁 8 @ 𝗞𝗶𝘁𝗲𝗿𝗼𝗰𝗸𝗲𝘁 (free tickets!).

Meet Fedor Goumans to learn how simulations accelerate new semiconductor processes & materials.
#matsky #compchemsky

𝗠𝗲𝗲𝘁 𝗦𝗖𝗠 𝗮𝘁 #𝗧𝗵𝗲𝗕𝗮𝘁𝘁𝗲𝗿𝘆𝗦𝗵𝗼𝘄 𝟮𝟬𝟮𝟱! ⚡️
📍 Booth 6445, Oct 6–9, Detroit

We’ll showcase the Amsterdam Modeling Suite (AMS) — helping researchers predict battery performance, design next-gen electrodes/electrolytes & accelerate R&D.


#matsky #compchemsky

DFT calculations with the ADF program can now 𝗽𝗿𝗲𝗱𝗶𝗰𝘁 𝘁𝗵𝗲 𝗢𝘃𝗲𝗿𝗵𝗮𝘂𝘀𝗲𝗿 𝗲𝗳𝗳𝗲𝗰𝘁 𝗶𝗻 𝗗𝗡𝗣 𝗿𝗮𝗱𝗶𝗰𝗮𝗹𝘀. Computed hyperfine couplings and rotation barriers match experiments, showing computational chemistry can guide radical design before synthesis. zurl.co/7iJHH #matsky #compchemsky

🎉 Congrats to Javier Domínguez, winner of the SCM ParAMS ML Challenge 2025 at #WATOC!

👏 Thanks to all participants for your enthusiasm & contributions in pushing M3GNet forward for polymerization reactions. 🚀

#MachineLearning #ComputationalChemistry #matsky #compchemsky

𝗔𝘁 𝗣𝘀𝗶-𝗸 𝗶𝗻 𝗟𝗮𝘂𝘀𝗮𝗻𝗻𝗲? 🌍

Meet Nestor & Nicolas (SCM) — our booth opens today 13:00!

Let’s talk materials challenges & how AMS with DFT, ReaxFF & ML can boost your R&D in batteries, OLEDs, semiconductors, catalysts & more.

📍 𝗕𝗼𝗼𝘁𝗵 𝗵𝗼𝘂𝗿𝘀:
𝗠𝗼𝗻 𝟭𝟯–𝟭𝟳𝗵 | 𝗧𝘂𝗲–𝗧𝗵𝘂 𝟭𝟬–𝟭𝟳𝗵
#psik2025 #compchemsky #matsky

Hey #IMID2025! 👋
Stop by Bart Klumpers’ 𝗽𝗼𝘀𝘁𝗲𝗿 𝗼𝗻 𝗢𝗟𝗘𝗗 𝗺𝗼𝗱𝗲𝗹𝗶𝗻𝗴 (P2-170, Aug 21, 14:00 KST / 07:00 CEST, Hall 2A, BEXCO). See results from our 𝗖𝘆𝗻𝗼𝗿𝗮 𝗰𝗮𝘀𝗲 𝘀𝘁𝘂𝗱𝘆 & chat about connecting atomistic insights to device-level performance! #OLED #compchemsky #matsky

𝗦𝗖𝗠 𝗶𝘀 𝗵𝗲𝗮𝗱𝗶𝗻𝗴 𝘁𝗼 𝗔𝗖𝗦 𝗙𝗮𝗹𝗹 𝟮𝟬𝟮𝟱 𝗶𝗻 𝗗𝗖! 🧪
Find Fedor & Nestor at Booth 2325:
🗓 Aug 18–20 | ⚡ Materials modeling, catalysis, AMS2025
🎯 Don’t miss Nestor’s poster:
Automated multiscale modeling for accelerated catalyst design
🗓 Wed, Aug 20 | 🕕 6–8 PM
📍 Hall C
#ACSFall2025 #CompChemSky #MatSky

𝗦𝗖𝗠 𝘄𝗶𝗹𝗹 𝗷𝗼𝗶𝗻 #𝗜𝗠𝗜𝗗𝟮𝟬𝟮𝟱 𝗶𝗻 𝗕𝘂𝘀𝗮𝗻, 𝗞𝗼𝗿𝗲𝗮

📍 𝗕𝗼𝗼𝘁𝗵 #𝟯𝟳, Hall 2A, Exhibition Center Ⅰ, BEXCO
🗓️ Aug 21 | 14:00–15:30
📄 𝗣𝗼𝘀𝘁𝗲𝗿: Multiscale Modeling of OLED Devices
👤 B. Klumpers, with TU/e collaborators
📌 Session P2-170, Hall 2A
Let’s connect on display innovation!
#compchemsky #matsky

Harnessing COSMO-RS for Sustainable Innovation: From High-Throughput Solvent Screening to Smart Adsorbent Design - SCM

UD researchers used AMS - COSMO-RS to fast-track green extraction & purification from potato peel waste 🥔➡️🌿
🔹 2,400+ solvents screened
🔹 Bio-based adsorbents designed
🔹 92% recovery of key compounds
Smart modeling = less waste, more impact ♻️
zurl.co/0p5JG
#compchemsky #matsky

📬 𝗜𝗻𝘁𝗲𝗿𝗲𝘀𝘁𝗲𝗱 𝗶𝗻 𝗺𝗮𝘁𝗲𝗿𝗶𝗮𝗹𝘀 𝗺𝗼𝗱𝗲𝗹𝗶𝗻𝗴?
Get AMS news every 2–3 months: updates, tutorials, jobs, events & more. No spam. No pressure. Unsubscribe anytime.
zurl.co/LT8o1
#MatSky #CompChemSky

SCM is at 𝗕𝗼𝗼𝘁𝗵 𝟭𝟳𝟬𝟰 at the Battery Cells & Systems + Vehicle Electrification Expo @ NEC Birmingham! ⚡
🗓 July 9 (09:30–16:30)
🗓 July 10 (09:30–16:00)
🎤 𝗖𝗮𝘁𝗰𝗵 𝗙𝗲𝗱𝗼𝗿’𝘀 𝗽𝗮𝗻𝗲𝗹:
Machine Learning for Sustainable Materials
📅 July 10, 11:30 @ Theatre 2
#AMS25 #MatSky #CompChemSky

Accurate Binding and Band Gaps at low computational cost with a non-empirical Meta-GGA - SCM

🚀 New meta-GGA LAK hits the sweet spot: hybrid-level band gaps and accurate energetics—at semi-local cost. Perfect for high-throughput, defects, surfaces & more.
Available in 𝗔𝗠𝗦 𝟮𝟬𝟮𝟱.𝟭 (MetaGGA lak)
zurl.co/z5tFI

Coordination of Pt Single-Atom Catalysts via NMR: Experiment and Theory - SCM

New Nature paper uses ¹⁹⁵Pt solid-state NMR + ADF 2022 to probe Pt single-atom catalysts. δᵢₛₒ/Ω maps reveal how synthesis and ligands shape Pt sites. Great showcase of ADF in catalyst research.
zurl.co/kPIQv
#CompChem #CompChemSky #MatSky

𝗦𝗖𝗠 𝗶𝘀 𝗵𝗲𝗮𝗱𝗶𝗻𝗴 𝘁𝗼 𝗪𝗔𝗧𝗢𝗖 𝟮𝟬𝟮𝟱 𝗶𝗻 𝗢𝘀𝗹𝗼! 🧪 Matti & David will be there June 22–27 to chat all things AMS2025—from catalysis to machine learning. Come find us at the SCM booth, share your ideas, and let’s talk theory & tools! #WATOC2025 #CompChem #CompChemSky #MatSky

🎯 𝗪𝗔𝗧𝗢𝗖 𝗮𝘁𝘁𝗲𝗻𝗱𝗲𝗲𝘀 — take on the 𝗣𝗮𝗿𝗔𝗠𝗦 𝗖𝗵𝗮𝗹𝗹𝗲𝗻𝗴𝗲 𝟮𝟬𝟮𝟱!
Tune the M3GNet ML potential for polymerization reactions & 𝘄𝗶𝗻 𝗮 €𝟮𝟱𝟬 𝗔𝗺𝗮𝘇𝗼𝗻 𝘃𝗼𝘂𝗰𝗵𝗲𝗿 💥

🧪 Sign up at the SCM booth
📅 Deadline: July 15
🔗 More: zurl.co/SbFPJ

#WATOC2025 #MatSky #CompChem #CompChemSky

𝗛𝗲𝗮𝗱𝗶𝗻𝗴 𝘁𝗼 𝗘-𝗠𝗥𝗦 𝗦𝗽𝗿𝗶𝗻𝗴 𝗶𝗻 𝗦𝘁𝗿𝗮𝘀𝗯𝗼𝘂𝗿𝗴? Come chat with Nicolas Onofrio at booth 13 about your toughest challenges in batteries, semiconductors & materials modeling ⚡️
See you there!
#EMRS2025 #MatSky #CompChem #CompChemSky

Big news from SCM — we’ve moved! 🏢 You can now find us in the iconic OZW building at VU Amsterdam. A fresh space for more research, collaboration & innovation.

📍 De Boelelaan 1109, 4C-02a, Amsterdam

We are happy to support #MLCM25 with two Research Excellence Awards for outstanding posters in ML for chem & materials science. Good luck to all presenters — and wishing everyone an inspiring conference! #MachineLearning #CompChemSky #MatSky