Software for Chemistry & Materials

Let's take a deep dive in understanding chemical reactivity through bonding analysis in ADF with Trevor A. Hamlin FRSC - join us at 3pm European for the last session in our fall webinar series. #compchem

🚀 𝗙𝗶𝗻𝗮𝗹 𝗪𝗲𝗯𝗶𝗻𝗮𝗿 𝗼𝗳 𝘁𝗵𝗲 𝗔𝗠𝗦 𝟮𝟬𝟮𝟰 𝗪𝗲𝗯𝗶𝗻𝗮𝗿 𝗦𝗲𝗿𝗶𝗲𝘀🚀 We’re happy to share details about the final session in this year’s AMS Webinar Series, featuring a presentation by Dr. Trevor A. Hamlin FRSC, Assistant Professor at Vrije Universiteit Amsterdam. 🔬 𝗪𝗲𝗯𝗶𝗻𝗮𝗿 𝗧𝗶𝘁𝗹𝗲: Unlocking the Mechanisms of Organic Reactions with the Amsterdam Modeling Suite  📅 Date: 28.11.2024  ⏰ Time: 3 PM (CET) | 9 AM (EST) 𝗔𝗯𝘀𝘁𝗿𝗮𝗰𝘁 In this talk, we showcase how the Amsterdam Modeling Suite (AMS) can be used to unravel the mechanism and driving forces behind organic reactions. We do a deep dive into the origin of catalysis and regioselectivity in Lewis-acid-catalyzed cycloaddition reactions using density functional theory calculations. We start with understanding how Lewis acids (LA) catalyze archetypal Diels-Alder reactions.[1] Then we focus on two general methods to tempt the unreactive tropone to react in cycloadditions. First, we study the uncatalyzed and LA-catalyzed cycloaddition reactions between tropone and 1,1-dimethoxyethene.[2] Our findings reveal that LA catalysts, namely BF3, B(C6H5)3, and B(C6F5)3, significantly enhance reaction rates and lower reaction barriers by up to 12 kcal mol–1 through LUMO-lowering catalysis.[3] Furthermore, we explain how the judicious choice of the LA catalyst can effectively impart regiocontrol of the cycloaddition: B(C6H5)3 furnishes the [8+2] adduct while B(C6F5)3 yields the [4+2] adduct. Second, we explore how reversing the polarity of the carbonyl group (umpolung), e.g., by converting tropone into its hydrazone analog, catalyzes the Diels-Alder reaction with maleimide.[4] We challenge the established explanation attributed to antiaromaticity-induced HOMO raising. Instead, we propose that the increased reactivity arises from enhanced asynchronicity, resulting in reduced strain and diminished destabilizing Pauli repulsion.[5] Our findings provide a deep understanding of the mechanism behind tropone activation. This webinar will be of interest to anyone working in computational chemistry, catalysis, or reaction mechanisms, seeking to not only predict but understand organic reactivity. 👉 Register here to join us for this insightful conclusion to the AMS 2024 Webinar Series. https://lnkd.in/eQss2SFu #Webinar #Chemistry #OrganicChemistry #Catalysis #ComputationalChemistry  #CompChem 

🚀 𝗝𝗼𝗶𝗻 𝘁𝗵𝗲 𝗙𝗼𝘂𝗿𝘁𝗵 𝗪𝗲𝗯𝗶𝗻𝗮𝗿 𝗶𝗻 𝘁𝗵𝗲 𝗔𝗠𝗦 𝟮𝟬𝟮𝟰 𝗦𝗲𝗿𝗶𝗲𝘀! 🚀 We are excited to announce that Dr. Arno Förster, Assistant Professor at the Vrije Universiteit Amsterdam, will be presenting the fourth webinar of the 𝗔𝗠𝗦 𝟮𝟬𝟮𝟰 𝗪𝗲𝗯𝗶𝗻𝗮𝗿 𝗦𝗲𝗿𝗶𝗲𝘀.  𝗧𝗶𝘁𝗹𝗲: A practical guide to GW-BSE and Sigma-functionals in the Amsterdam Modeling Suite   𝗗𝗮𝘁𝗲: Tuesday, 26 November 2024 𝗧𝗶𝗺𝗲: 17:00 (CET) / 11:00 (ET) 𝗢𝗽𝗲𝗻 𝗿𝗲𝗴𝗶𝘀𝘁𝗿𝗮𝘁𝗶𝗼𝗻: No cost, no commitments Dr. Förster will demonstrate how GW-BSE and new Sigma-functionals in the Amsterdam Modeling Suite enable 𝘃𝗲𝗿𝘆 𝗳𝗮𝘀𝘁 𝗮𝗻𝗱 𝘃𝗲𝗿𝘆 𝗮𝗰𝗰𝘂𝗿𝗮𝘁𝗲 𝗼𝗽𝘁𝗶𝗰𝗮𝗹 𝗲𝘅𝗰𝗶𝘁𝗮𝘁𝗶𝗼𝗻𝘀 - particularly for charge-transfer states - as well as 𝗵𝗶𝗴𝗵𝗹𝘆 𝗮𝗰𝗰𝘂𝗿𝗮𝘁𝗲 𝗲𝗻𝗲𝗿𝗴𝗲𝘁𝗶𝗰𝘀 at low computational cost. 𝗛𝗶𝗴𝗵𝗹𝗶𝗴𝗵𝘁𝘀:  🔹 An introduction to BSE@GW for accurate excitations.   🔹 Solutions for the starting-point dependence 🔹 Overcome basis-set dependence using data-driven techniques 🔹 Smooth extrapolation to the complete basis set limit 🔹 Insights into Sigma-functionals for improving the accuracy of RPA energetics.     Whether you are a researcher or an industry professional, this webinar offers invaluable insights into a fast and accurate way to calculate optical excitations and accurate energetics. 🔗 Save Your Free Spot: https://lnkd.in/dmY-x-WX #Webinar #ComputationalChemistry #CompChem #MolecularModeling #Spectroscopy #ScientificComputing

🚀 𝗝𝗼𝗶𝗻 𝘁𝗵𝗲 𝗙𝗼𝘂𝗿𝘁𝗵 𝗪𝗲𝗯𝗶𝗻𝗮𝗿 𝗶𝗻 𝘁𝗵𝗲 𝗔𝗠𝗦 𝟮𝟬𝟮𝟰 𝗦𝗲𝗿𝗶𝗲𝘀! 🚀 We are excited to announce that Dr. Arno Förster, Assistant Professor at the Vrije Universiteit Amsterdam, will be presenting the fourth webinar of the 𝗔𝗠𝗦 𝟮𝟬𝟮𝟰 𝗪𝗲𝗯𝗶𝗻𝗮𝗿 𝗦𝗲𝗿𝗶𝗲𝘀.  𝗧𝗶𝘁𝗹𝗲: A practical guide to GW-BSE and Sigma-functionals in the Amsterdam Modeling Suite   𝗗𝗮𝘁𝗲: Tuesday, 26 November 2024 𝗧𝗶𝗺𝗲: 17:00 (CET) / 11:00 (ET) 𝗢𝗽𝗲𝗻 𝗿𝗲𝗴𝗶𝘀𝘁𝗿𝗮𝘁𝗶𝗼𝗻: No cost, no commitments Dr. Förster will demonstrate how GW-BSE and new Sigma-functionals in the Amsterdam Modeling Suite enable 𝘃𝗲𝗿𝘆 𝗳𝗮𝘀𝘁 𝗮𝗻𝗱 𝘃𝗲𝗿𝘆 𝗮𝗰𝗰𝘂𝗿𝗮𝘁𝗲 𝗼𝗽𝘁𝗶𝗰𝗮𝗹 𝗲𝘅𝗰𝗶𝘁𝗮𝘁𝗶𝗼𝗻𝘀 - particularly for charge-transfer states - as well as 𝗵𝗶𝗴𝗵𝗹𝘆 𝗮𝗰𝗰𝘂𝗿𝗮𝘁𝗲 𝗲𝗻𝗲𝗿𝗴𝗲𝘁𝗶𝗰𝘀 at low computational cost. 𝗛𝗶𝗴𝗵𝗹𝗶𝗴𝗵𝘁𝘀:  🔹 An introduction to BSE@GW for accurate excitations.   🔹 Solutions for the starting-point dependence 🔹 Overcome basis-set dependence using data-driven techniques 🔹 Smooth extrapolation to the complete basis set limit 🔹 Insights into Sigma-functionals for improving the accuracy of RPA energetics.     Whether you are a researcher or an industry professional, this webinar offers invaluable insights into a fast and accurate way to calculate optical excitations and accurate energetics. 🔗 Save Your Free Spot: https://lnkd.in/dmY-x-WX #Webinar #ComputationalChemistry #CompChem #MolecularModeling #Spectroscopy #ScientificComputing

🚀 𝗝𝗼𝗶𝗻 𝗨𝘀 𝗳𝗼𝗿 𝘁𝗵𝗲 𝗧𝗵𝗶𝗿𝗱 𝗪𝗲𝗯𝗶𝗻𝗮𝗿 𝗼𝗳 𝘁𝗵𝗲 𝗔𝗠𝗦 𝗪𝗲𝗯𝗶𝗻𝗮𝗿 𝗦𝗲𝗿𝗶𝗲𝘀 𝟮𝟬𝟮𝟰! 🚀 𝗧𝗶𝘁𝗹𝗲: Recent Advances in Modeling Surface-Enhanced Raman Scattering 𝗗𝗮𝘁𝗲: Thursday, 21 November 2024  𝗧𝗶𝗺𝗲: 17:00 (CET) / 11:00 (ET)  𝗢𝗽𝗲𝗻 𝗿𝗲𝗴𝗶𝘀𝘁𝗿𝗮𝘁𝗶𝗼𝗻: No cost, no commitments We are excited to announce the third session in the AMS Webinar Series 2024, focusing on the accurate simulation of 𝗦𝘂𝗿𝗳𝗮𝗰𝗲-𝗘𝗻𝗵𝗮𝗻𝗰𝗲𝗱 𝗥𝗮𝗺𝗮𝗻 𝗦𝗰𝗮𝘁𝘁𝗲𝗿𝗶𝗻𝗴 (𝗦𝗘𝗥𝗦) - a powerful technique enhancing molecular detection across industries such as pharmaceuticals, environmental monitoring, and advanced material development.  In this session, Prof. Lasse Jensen from Pennsylvania State University will share his group’s recent progress on interpreting enhancement mechanisms in SERS using a first-principles Raman bond model. In this model, a real-space partitioning of the induced charge-density is used to map charge-flow modulations to the enhancement and provide an 𝗶𝗻𝘁𝘂𝗶𝘁𝗶𝘃𝗲 𝗮𝗻𝗱 𝗾𝘂𝗮𝗻𝘁𝗶𝘁𝗮𝘁𝗶𝘃𝗲 𝗶𝗻𝘁𝗲𝗿𝗽𝗿𝗲𝘁𝗮𝘁𝗶𝗼𝗻 𝗼𝗳 𝗦𝗘𝗥𝗦 𝗺𝗲𝗰𝗵𝗮𝗻𝗶𝘀𝗺𝘀. Prof. Jensen will further address the critical role of solvent effects and their incorporation into the model, followed by a discussion of the latest advancements in understanding high-resolution single-molecule imaging through tip-enhanced Raman scattering (TERS).  Whether you are a researcher or an industry professional, this webinar offers invaluable insights into the latest tools and methods for simulating and understanding SERS.  🔗 Save Your Free Spot: https://lnkd.in/eNxdB2hM #Webinar #SERS #RamanSpectroscopy #Spectroscopy #AdvancedMaterials #Nanotechnology #MaterialsScience #ComputationalChemistry #CompChem 

🚀 𝗝𝗼𝗶𝗻 𝗨𝘀 𝗳𝗼𝗿 𝘁𝗵𝗲 𝗧𝗵𝗶𝗿𝗱 𝗪𝗲𝗯𝗶𝗻𝗮𝗿 𝗼𝗳 𝘁𝗵𝗲 𝗔𝗠𝗦 𝗪𝗲𝗯𝗶𝗻𝗮𝗿 𝗦𝗲𝗿𝗶𝗲𝘀 𝟮𝟬𝟮𝟰! 🚀 𝗧𝗶𝘁𝗹𝗲: Recent Advances in Modeling Surface-Enhanced Raman Scattering 𝗗𝗮𝘁𝗲: Thursday, 21 November 2024  𝗧𝗶𝗺𝗲: 17:00 (CET) / 11:00 (ET)  𝗢𝗽𝗲𝗻 𝗿𝗲𝗴𝗶𝘀𝘁𝗿𝗮𝘁𝗶𝗼𝗻: No cost, no commitments We are excited to announce the third session in the AMS Webinar Series 2024, focusing on the accurate simulation of 𝗦𝘂𝗿𝗳𝗮𝗰𝗲-𝗘𝗻𝗵𝗮𝗻𝗰𝗲𝗱 𝗥𝗮𝗺𝗮𝗻 𝗦𝗰𝗮𝘁𝘁𝗲𝗿𝗶𝗻𝗴 (𝗦𝗘𝗥𝗦) - a powerful technique enhancing molecular detection across industries such as pharmaceuticals, environmental monitoring, and advanced material development.  In this session, Prof. Lasse Jensen from Pennsylvania State University will share his group’s recent progress on interpreting enhancement mechanisms in SERS using a first-principles Raman bond model. In this model, a real-space partitioning of the induced charge-density is used to map charge-flow modulations to the enhancement and provide an 𝗶𝗻𝘁𝘂𝗶𝘁𝗶𝘃𝗲 𝗮𝗻𝗱 𝗾𝘂𝗮𝗻𝘁𝗶𝘁𝗮𝘁𝗶𝘃𝗲 𝗶𝗻𝘁𝗲𝗿𝗽𝗿𝗲𝘁𝗮𝘁𝗶𝗼𝗻 𝗼𝗳 𝗦𝗘𝗥𝗦 𝗺𝗲𝗰𝗵𝗮𝗻𝗶𝘀𝗺𝘀. Prof. Jensen will further address the critical role of solvent effects and their incorporation into the model, followed by a discussion of the latest advancements in understanding high-resolution single-molecule imaging through tip-enhanced Raman scattering (TERS).  Whether you are a researcher or an industry professional, this webinar offers invaluable insights into the latest tools and methods for simulating and understanding SERS.  🔗 Save Your Free Spot: https://lnkd.in/eNxdB2hM #Webinar #SERS #RamanSpectroscopy #Spectroscopy #AdvancedMaterials #Nanotechnology #MaterialsScience #ComputationalChemistry #CompChem 

Looking forward to this webinar about the AIMNet2 Neural Network Potential tomorrow :)

 🚀 𝗝𝗼𝗶𝗻 𝗨𝘀 𝗳𝗼𝗿 𝘁𝗵𝗲 𝗦𝗲𝗰𝗼𝗻𝗱 𝗪𝗲𝗯𝗶𝗻𝗮𝗿 𝗼𝗳 𝘁𝗵𝗲 𝗔𝗠𝗦 𝗪𝗲𝗯𝗶𝗻𝗮𝗿 𝗦𝗲𝗿𝗶𝗲𝘀 𝟮𝟬𝟮𝟰! 🚀  𝗧𝗶𝘁𝗹𝗲: AIMNet2 - A Robust Neural Network Potential for Complex Organic and Element-Organic Chemistry   𝗗𝗮𝘁𝗲: Tuesday, 19 November 2024   𝗧𝗶𝗺𝗲: 17:00 (CET) / 11:00 (ET)   𝗢𝗽𝗲𝗻 𝗿𝗲𝗴𝗶𝘀𝘁𝗿𝗮𝘁𝗶𝗼𝗻: No cost, no commitments Discover the Future of Computational Chemistry with AIMNet2!  Roman Zubatiuk from the group of Olexandr Isayev introduces 𝗔𝗜𝗠𝗡𝗲𝘁𝟮, an innovative neural network potential that combines the power of machine learning with physics-based long-range electrostatic and dispersion terms. Designed for complex organic and element-organic molecules, AIMNet2 provides a scalable, high-throughput alternative to traditional quantum mechanical methods with minimal loss in accuracy. 𝗞𝗲𝘆 𝗛𝗶𝗴𝗵𝗹𝗶𝗴𝗵𝘁𝘀: 🔹 𝗖𝗼𝗺𝗽𝗿𝗲𝗵𝗲𝗻𝘀𝗶𝘃𝗲 𝗺𝗼𝗹𝗲𝗰𝘂𝗹𝗮𝗿 𝗺𝗼𝗱𝗲𝗹𝗶𝗻𝗴: Understand AIMNet2’s ability to describe a broad range of molecules, from neutral and charged species to intricate element-organic structures.   🔹 𝗔𝗱𝘃𝗮𝗻𝗰𝗲𝗱 𝗽𝗿𝗼𝗽𝗲𝗿𝘁𝘆 𝗽𝗿𝗲𝗱𝗶𝗰𝘁𝗶𝗼𝗻𝘀: Discover AIMNet2’s multi-task learning approach for accurately predicting properties like energy, forces, and partial charges.   🔹 𝗘𝗳𝗳𝗶𝗰𝗶𝗲𝗻𝘁 𝘀𝗶𝗺𝘂𝗹𝗮𝘁𝗶𝗼𝗻𝘀: Learn how AIMNet2 integrates with the Amsterdam Modeling Suite (AMS) for rapid potential energy surface exploration.   🔹 𝗥𝗲𝗮𝗹-𝘄𝗼𝗿𝗹𝗱 𝗮𝗽𝗽𝗹𝗶𝗰𝗮𝘁𝗶𝗼𝗻𝘀: Explore successful use cases, including conformational searches, geometry optimizations, and molecular dynamics.  Whether you’re a seasoned computational chemist or new to the field of machine learning potentials, this webinar will provide valuable insights into AIMNet2’s capabilities and its potential to accelerate your research. Register now to secure your spot and take the next step in your scientific journey!  🔗 https://lnkd.in/eC-MXRHB We look forward to seeing you there!  #Webinar #MachineLearning #ArtificialIntelligence #ComputationalChemistry #NeuralNetworks #ChemicalModeling #MolecularScience #QuantumChemistry #InnovativeTechnology #ResearchAndDevelopment

We are getting ready to kick off the AMS Webinar Series 2024 coming Thursday, 14.10. at 4pm (CET) with our inaugural session, "𝗟𝗲𝘃𝗲𝗿𝗮𝗴𝗲 𝗕𝗮𝘁𝘁𝗲𝗿𝘆 𝗥𝗲𝘀𝗲𝗮𝗿𝗰𝗵 𝘄𝗶𝘁𝗵 𝘁𝗵𝗲 𝗔𝗺𝘀𝘁𝗲𝗿𝗱𝗮𝗺 𝗠𝗼𝗱𝗲𝗹𝗶𝗻𝗴 𝗦𝘂𝗶𝘁𝗲" by Dr. Nicolas Onofrio! As the world moves towards sustainable energy solutions, the development of advanced battery technologies is more crucial than ever. However, understanding and optimizing battery materials requires tackling complex challenges—challenges that can be addressed with cutting-edge, data-driven research approaches. In this webinar, we'll explore how the Amsterdam Modeling Suite (AMS) can be used to simulate and optimize battery materials. By combining atomistic engines (DFT, DFTB, ReaxFF, ML potentials) with a central driver, AMS enables efficient exploration of potential energy surfaces (PES) through molecular dynamics and Grand Canonical Monte Carlo simulations. 𝗞𝗲𝘆 𝗛𝗶𝗴𝗵𝗹𝗶𝗴𝗵𝘁𝘀: 🔹𝗔𝘂𝘁𝗼𝗺𝗮𝘁𝗶𝗰 𝗦𝗰𝗿𝗲𝗲𝗻𝗶𝗻𝗴 𝗼𝗳 𝗠𝗮𝘁𝗲𝗿𝗶𝗮𝗹𝘀: Optimize critical properties like intercalation potentials, diffusion constants, redox potentials, and more. 🔹𝗠𝗮𝗰𝗵𝗶𝗻𝗲 𝗟𝗲𝗮𝗿𝗻𝗶𝗻𝗴 𝗜𝗻𝘁𝗲𝗴𝗿𝗮𝘁𝗶𝗼𝗻: The AMS2024 platform for ML-based interatomic potentials increases accuracy and efficiency while drastically reducing computational costs. 🔹𝗣𝗮𝗿𝗔𝗠𝗦: Train and fine-tune existing machine learning models to predict your material properties and reaction mechanisms with even higher accuracy, accelerating the design of next-gen battery technologies. Join us as we discuss how these innovations empower the battery R&D community, enabling precise predictions and facilitating the discovery of new materials for high-energy, stable, and safe energy storage systems. 🔗 Save Your Free Spot: https://lnkd.in/euNMTXxU Looking forward to seeing you there and sharing how AMS is paving the way for the future of battery research! #Webinar #BatteryResearch #MaterialsScience #EnergyStorage #MachineLearning #Simulation #Sustainability #AdvancedMaterials #EnergyTech #ComputationalChemistry #CompChem

🚀 𝗝𝗼𝗶𝗻 𝗨𝘀 𝗳𝗼𝗿 𝘁𝗵𝗲 𝗧𝗵𝗶𝗿𝗱 𝗘𝗱𝗶𝘁𝗶𝗼𝗻 𝗼𝗳 𝘁𝗵𝗲 𝗔𝗺𝘀𝘁𝗲𝗿𝗱𝗮𝗺 𝗠𝗼𝗱𝗲𝗹𝗶𝗻𝗴 𝗦𝘂𝗶𝘁𝗲 𝗪𝗲𝗯𝗶𝗻𝗮𝗿 𝗦𝗲𝗿𝗶𝗲𝘀! 🎓 Are you passionate about scientific innovation and the latest advancements in modeling and simulation? Don’t miss the third edition of the Amsterdam Modeling Suite (AMS) Webinar Series hosted between 14-28th November 2024! 𝗛𝗲𝗿𝗲’𝘀 𝘄𝗵𝗮𝘁’𝘀 𝗶𝗻 𝘀𝘁𝗼𝗿𝗲:  🔹 High-quality scientific webinars directly from the AMS experts and leading collaborators 🔹 Exclusive insights into the latest developments and features 🔹 Convenient, no-strings-attached registration—open to all! Whether you're a current user or simply curious about AMS, this series is designed to expand your knowledge, offer new perspectives, and showcase the possibilities that AMS can bring to your work. 𝗧𝗼𝗽𝗶𝗰𝘀: 🔹 Battery materials and processes, Spectroscopy, Catalysis and Reactivity 🔹 ANI / AIMNet Machine Learning models 🔹 Molecular Dynamics and Grand-Canonical Monte Carlo 🔹 Surface-Enhanced Raman Scattering 🔹 Highly accurate excited states for large molecules via GW-Bethe-Salpeter Equation (BSE) 🔹 Sigma functionals 🔹 Reactivity of organic reactions 🔹 Activation strain model and the matching energy decomposition analysis. Secure your spot today, and see how AMS can elevate your projects! https://lnkd.in/e6qN9B8H #MaterialsScience #ComputationalChemistry #CompChem #Catalysis #ML #Spectroscopy #MolecularDynamics