Simune Atomistics S.L. @SimuneAtomistic
Software & consulting offering atomistic simulations and training to industry and academia. Expertise in SIESTA and Abinit among many others. mtr.bio/simune Donostia - San Sebastián Joined February 2015-
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🚀 New Paper Alert! New research shows how J-OCTA and FCEWS were used in #SurfactantDesign. The study used simulations to analyze how a segment in nonionic surfactants impacts cleansing performance.aocs.onlinelibrary.wiley.com/doi/10.1002/js… #J-OCTA #FCEWS #Detergent
Science is global, but we know speaking your language makes collaboration easier. SIMUNE offers now a website in multiple languages and multilingual support! simuneatomistics.com/multilingual-s… #Science #Multilingual
📢 New paper using J-OCTA applies Materials Informatics to polymers! DPD simulations + persistent homology were used to extract features and predict proton conductivity in membranes like Nafion, Aquivion & Flemion. 🔗 pubs.rsc.org/en/content/art… #Polymers #ML #FuelCells #DPD
Did you know SIMUNE offers the SIESTA Toolkit to the community? It includes binaries, basis sets, pseudopotentials & tutorials to support your simulations with SIESTA & TranSIESTA. 🔗 simuneatomistics.com/siesta-toolkit #DFT #QuantumSimulations #SIESTADFT #MaterialsScience
📢 New publication! Pablo Ordejón, member of SIMUNE’s Board of Experts, co-authored a paper on how AI is transforming materials science — from energy storage to trillion-atom simulations with near ab initio accuracy. iopscience.iop.org/article/10.108… #AI #MaterialsScience #Research
🔧 Looking to simulate nanoscale wear or friction? Try it with J-OCTA. In this new case study, it is shown a demonstrative simulation of abrasive wear at the nanometer scale. j-octa.com/cases/caseA67/
Are you a Quantum ESPRESSO user looking for a Graphical User Interface to enhance your workflow? Try ASAP! simuneatomistics.com/asap/ #QuantumESPRESSO #ASAPv2025 #ResearchTools
🚀 New Publication! 🚀 Check out a recent study using SIESTA & TranSIESTA for modeling interfaces! 📄 Probing Water-Electrified Electrode Interfaces: Insights from Au and Pd 🔗 doi.org/10.1063/5.0246… #SIESTA #TranSIESTA #DFT #MaterialsScience #Simulation #ASAP
🚀 SIMUNE team is delighted to announce the latest release of ASAP (Atomistic Simulation Advanced Platform), ASAP 2025.0. 🚀 simuneatomistics.com/asap/
🚀 ASAP 2025.0 – Now Available for Linux! 🚀 We’re excited to share that ASAP (Atomistic Simulation Advanced Platform) is now available for Linux users! 🎉 simuneatomistics.com/asap/
🔔 Reminder: Simune is an official Gaussian sales agent & has been for years! If you need a new license or upgrade, we’re here to help. Check us on the official list: gaussian.com/salesagents/ #Gaussian #Simune
🚀 Last week, SIMUNE had the pleasure of joining the Machine Learning with Computational Materials Science Data workshop in Freiburg, Germany-under the COST Innovators Grant IG18234. Great discussions with experts on ML methods for predicting catalytic properties! #FraunhoferIWM
🔍 Have you explored J-OCTA yet? J-OCTA is a multi-scale simulation software for functional material design & life sciences. Watch our new short video showcasing the J-OCTA startup window: youtu.be/NF0iB2EVpXw #JOCTA #Simulation #MaterialsScience
🚀 New Webinar Videos Available! 🎥 Check out our latest webinar videos on J-OCTA! We cover an introduction to the software and a live demo to show its capabilities in action. Watch now: youtube.com/playlist?list=… #JOCTA #MaterialModeling #Webinar #Polymers #Multiscale
📢 Join Our Webinar! Discover JOCTA’s Capabilities for Polymers Modelling in this exclusive session. 🗓️ Date: Friday, January 31st, 2025 🕥 Time: 09:30 - 10:15 AM CET Register now here! simuneatomistics.com/resources/ simuneatomistics.com/products/j-oct… #Webinar #JOCTA #Polymers #Multiescale
🌟 News from Our Partner JSOL! We’re excited to share that JSOL, the official distributor of ASAP in Japan, has launched a dedicated ASAP webpage! 🎉 jsol-cae.com/product/materi…
🚀 Join Our Webinar: Introducing JOCTA’s Capabilities for Polymers Modelling 🗓️ Date: Friday, January 31st, 2025. 🕥 Time: 09:30 - 10:15 AM CET Register now here! simuneatomistics.com/resources/ #Webinar #JOCTA #Polymers #Multiescale
🚀 The SIMUNE Team is excited to share our latest case study! We demonstrate how to compute & visualize the Fermi surface of a ferromagnetic material using ASAP. simuneatomistics.com/case-study/mod… Fermi surface visualization is key for understanding electronic properties. #ASAPsoftware
🚀 New to SIESTA DFT Code? Download free parallel binaries for the SIESTA code here: simuneatomistics.com/siesta-toolkit… #SIESTA #DFT #SimulationTools
🚀 New content alert! A series of videos from an insightful webinar about ASAP software is now on YouTube! 🧪 The videos provide a beginner-friendly overview to help you get started with this powerful tool. Watch them here: youtu.be/dSqvxiSy9qA #ASAPSoftware #MaterialModeling
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