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

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

🚀 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

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

🔋⚡ Heading to ECS Montreal (May 19-21)? Visit SCM at Booth 315! Let’s tackle your R&D challenges & accelerate battery & electrocatalyst development with AMS! #CompChemSky #batteries #MatSky

🚨 𝗪𝗲’𝗿𝗲 𝗵𝗶𝗿𝗶𝗻𝗴! Join us as a Marie Curie PhD Fellow in COSMO-RS & Thermodynamics for Electrolytes – a prestigious opportunity to advance your research career. Apply now! zurl.co/JVj2D #CompChemSky #MatSky

zurl.co/iEQTb 🔬 𝗔𝗰𝗰𝗲𝗹𝗲𝗿𝗮𝘁𝗲 𝘆𝗼𝘂𝗿 𝗢𝗟𝗘𝗗 𝗥&𝗗! Watch Bart Klumpers break down OLED modeling—from molecules to full devices—using SCM’s Bumblebee 3D-kMC tool. 🚀 Get inspired & visit us at booth 1834 at SID Display Week! #CompChemSky #OLEDs #MatSky

www.scm.com/ams2025/?utm_sou... 🚀𝗔𝗠𝗦𝟮𝟬𝟮𝟱 𝗶𝘀 𝗵𝗲𝗿𝗲 — 𝗳𝗮𝘀𝘁𝗲𝗿, 𝘀𝗺𝗮𝗿𝘁𝗲𝗿, 𝗮𝗻𝗱 𝗺𝗼𝗿𝗲 𝗽𝗼𝘄𝗲𝗿𝗳𝘂𝗹! 🔬 OLED modeling redefined with Bumblebee 2025 🧠 ML potentials + Quantum ESPRESSO upgrades 💻 JuPyter-ready GUI + COSMO-SAC DHB-MESP Explore the future of materials science. #AMS2025 #CompChemSky #MatSky

Join Fedor at booth 1834 on the SID Display Week to see how Bumblebee 3D KMC modeling optimizes OLEDs with atomistic simulations, boosting performance & reducing roll-off! #CompChemSky #OLEDs #MatSky

zurl.co/H0XEP ReaxFF + bond boost in AMS2024 were used to model vitrimer behavior, capturing key bond-exchange dynamics. Results match experiments and offer molecular insight into viscoelasticity. Great work! #CompChemSky #MatSky

www.scm.com/news/new-ams-ref... 𝗧𝗵𝗲 𝗻𝗲𝘄 𝗼𝗽𝗲𝗻-𝗮𝗰𝗰𝗲𝘀𝘀 𝗿𝗲𝗳𝗲𝗿𝗲𝗻𝗰𝗲 𝗽𝗮𝗽𝗲𝗿 𝗳𝗼𝗿 𝘁𝗵𝗲 𝗔𝗺𝘀𝘁𝗲𝗿𝗱𝗮𝗺 𝗠𝗼𝗱𝗲𝗹𝗶𝗻𝗴 𝗦𝘂𝗶𝘁𝗲 (𝗔𝗠𝗦) 𝗶𝘀 𝗽𝘂𝗯𝗹𝗶𝘀𝗵𝗲𝗱 𝗶𝗻 𝗝. 𝗖𝗵𝗲𝗺. 𝗣𝗵𝘆𝘀.! It covers multi-scale modeling with DFT, molecular mechanics, thermodynamics, machine learning & more — all integrated in AMS. #CompChemSky #MatSky

E. H. Tiekink, R. Verdijk, T. A. Hamlin, F. M. Bickelhaupt used quantum chemistry to show that hydrogen-bonding organocatalysts speed up the Diels–Alder reaction

zurl.co/GDIxh 𝗧𝗵𝗲𝗼𝗿𝗲𝘁𝗶𝗰𝗮𝗹 𝗰𝗮𝗹𝗰𝘂𝗹𝗮𝘁𝗶𝗼𝗻𝘀 𝘄𝗶𝘁𝗵 𝗔𝗠𝗦 𝗿𝗲𝘃𝗲𝗮𝗹 𝗼𝗿𝗶𝗴𝗶𝗻 𝗼𝗳 𝘃𝗶𝗼𝗹𝗲𝘁-𝗯𝗹𝘂𝗲 𝗲𝗺𝗶𝘀𝘀𝗶𝗼𝗻 𝗶𝗻 𝟮𝗗 𝗵𝘆𝗯𝗿𝗶𝗱 #𝗽𝗲𝗿𝗼𝘃𝘀𝗸𝗶𝘁𝗲 New (ethylammonium)₂CdBr₄ shows narrow-band photoluminescence at 388 nm with a wide band gap of 4.25 eV. A step forward for blue-emitting semiconductors! #CompChemSky #OLEDs #MatSky

New work from the TheoCheM Group: "Organocatalyzed Diels‐Alder Reactions: Unexplored Hydrogen Bond Donor Catalysts", has been published by Eveline Tiekink, Ron Verdijk, Trevor Hamlin, and Matthias Bickelhaupt in: doi.org/10.1002/cplu... #publishedarticle #TheoCheMGroup #ChemPlusChem #CompChem #VUA

www.scm.com/news/explore-per... We’ve gathered selected #perovskite applications of AMS for you! Explore case studies & insights on modeling and optimizing perovskite materials. #CompChemSky #OLEDs #MatSky