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Past Webinars

Recorded Webinars

In addition to regularly hosting live webinars, our past webinars are recorded so that you may refer to them at any time. Learn from our engaging scientists, enhance your experience using Materials Design, Inc. software, and download our slides!

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Polyvalent Machine-Learned Potential for Cobalt: from Bulk to Nanoparticles
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Presented by Marthe Bideault

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Sorption and Diffusion of Small Gas Molecules in Semicrystalline Models: A Molecular-Scale Investigation
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Presented by Dr. Boris Belin

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Advancing Molecular-Scale Modeling: A Novel Approach for Semicrystalline Polymers
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Presented by Dr. Boris Belin

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De Novo Polymer Design Breakthrough
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Presented by Dr. Jozef Bicerano and Dr. Clive Freeman

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A Study of VASP Simulations in Semiconductors: from Materials Engineering to Band Alignment
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Presented by Dr. Xiaoli Liu

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The Past, Present, and Future of Forcefield Technologies
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Presented by Dr. Garrett Tow

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Machine-Learned Potentials: Surpassing the Limits of the ab initio World without leaving it behind
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Presented by Dr. Volker Eyert and Dr. Xiaoli Liu

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The Basis of Success. A Conversation with the President of Gaussian Inc., Dr. Mike Frisch
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On Demand

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A Foundation for the Atomistic Simulation of Solid Rocket Propellants
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Presented by Garrett Tow

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A Multi-scale Computational Framework for Property Prediction of Fluid Mixtures
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Presented by Dr. Marianna Yiannourakou

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A Conversation with Bruce Eichinger
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Special Presentation

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MedeA Training: Multiscale Modeling of Polymers Using the MedeA Environment
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UGM 2022: Presented by Marianna Yiannourakou and Jörg-Rüdiger Hill

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Interview with Dr. Jozef Bicerano, a world-expert in polymer modeling
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UGM 2022: Jozef Bicerano and Erich Wimmer

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On-the-fly Machine Learning Forcefields with MedeA VASP
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UGM 2022: Presented by Shubham Pandey and Xiaoli Liu

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Δ-Machine Learning Beyond DFT: from Phase Transitions to Quantum Paraelectricity and CO Adsorption
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UGM 2022: Presented by Carla Verdi and Georg Kresse

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Training: Generating and Applying Machine-Learned Potentials with MedeA
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UGM 2022: Presented by Dr. David Reith

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Atomistic Simulations with High-Dimensional Neural Network Potentials
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UGM 2022: Presented by Professor Jörg Behler from the University of Göttingen

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Medea Training: Simulations of Gas Separation Through Nanofiltration
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UGM 2022: Presented by René Windiks

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Materials Innovations for Chemical Separations
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UGM 2022: Presented by Professor Jeffrey Grossman, Department Head of Materials Science and Engineering, MIT
 

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Radionuclide Sequestration in MOFs: DFT Method Exploration and a Conceptualization of Graph Neural Networks
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Presented by Shubham Pandey

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VASP, Machine Learning, and Multi-Scale Physics: Defining the State of the Art in Materials Modeling
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Presented by Dr. Martijn Marsman from the University of Vienna and Dr. Erich Wimmer from Materials Design

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Lessons Learned Solving Industrial Problems
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Presented by Xavier Rozanska

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Molecular Modeling of Kerogen Structure, Thermodynamic and Transport Properties
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Presented by Dr. Marianna Yiannourakou

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Atomistic and Mesoscopic Modeling of Structure-Property Relations in Polymers
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Presented by Professor Doros Theodorou from the National Technical University of Athens

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The Open Catalyst Project
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Join Abhishek Das and Anuroop Sriram of Facebook AI Research (FAIR)

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Atomistic-scale simulations of realistic, complex, reactive materials: the ReaxFF reactive force field and its industrial and academic applications
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Presented by Professor Adri van Duin

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Materials Constitution Data in MSI Eureka – Fundamentals for Efficient R&D
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Presented by Dr. Svitlana Iljenko, of MSI

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Ab Initio for Millions - the Power of Machine-learned Potentials
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Presented by Erich Wimmer, Volker Eyert, and David Reith

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MedeA Training: MedeA Machine Learning Potential Generator (MLPG)
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Presented by Dr. David Reith

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Medea Training: MedeA VASP and Battery Applications
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Presented by Dr. René Windiks

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Post-DFT Accuracy for Finite Temperature Properties Using Incremental Machine Learning
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Presented by Professor Georg Kresse

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UGM 2021 Interview with Professor Chris Van de Walle
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Presenters Chris Van de Walle and Erich Wimmer

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UGM 2021 Training 01 Classical Forcefield-based Methods
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Presented by Marianna Yiannourakou and Jörg-Rutiger Hill

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Catalytic Processes for Sustainable Chemicals and Fuels
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Professor Sir Richard Catlow

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Molecular Simulations for Improved Process Modeling of an Acid Gas Removal Unit
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Presented by Dr. Marianna Yiannourakou and Dr. Xavier Rozanska

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The Innovative Force of High-Performance Computing in Materials Science
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Presented by Erich Wimmer, Evan Weinberg, and Stefan Maintz

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Calculs à Haut Débit dans l’Environnement Logiciel MedeA
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Presented by Dr. Xavier Rozanska

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Advancing Automotive Innovation with Materials Modeling
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Industry Speaker: Dr. Jonathan Mueller, Volkswagen AG

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Training: MedeA VASP: Explore the comprehensible and user-friendly GUI in MedeA VASP
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Training with Q&A presented by Dr. David Reith

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Development of New Solvents for CO2 Capture Using Molecular Simulations
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Speaker: Dr. Frederick de Meyer, Total S.E.

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Training-Advanced Atomic Model Building Based on Comprehensive Databases
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Presented by Dr. Frédérick de Meyer, Total S.E. and Dr. Erich Wimmer, Materials Design, Inc.

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Materials Constitution Data in MSI Eureka – Fundamentals for Efficient R&D
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Presented by Dr. Svitlana Iljenko and Dr. René Windiks

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Machine Learning Meets Quantum Chemistry: Using Theory, Data, and Experiments to Design Catalysts
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Presented by Dr. Siwen Wang

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Training: Orbital Level Understanding of Adsorbate-Surface Interactions in Catalysis
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Presented by Dr. Siwen Wang

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Training-Li-Ion Batteries and Beyond: Driving Next-Generation Energy Storage with MedeA
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Presented by Dr. Taylor Juran

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Li-Ion Batteries and Beyond: Driving Next-Generation Energy Storage with MedeA
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Presented by Dr. Taylor Juran

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Molecular Simulation of Fluids: The SAFT Coarse Graining Technique
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Presented by Prof. Erich , Imperial College London

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Computational Pharmaceutical Science: Guiding Experiments in a Sea of Variables
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Presented by Dr. Kevin Gagnon, Senior Scientist at Vertex Pharmaceuticals Inc.

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Modelling Catalyst Deactivation: Multiscale Modelling of Zeolite Catalysis
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Presented by Professor Rutger A. van Santen, Full Professor Emeritus, Eindhoven University of Technology

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The Random Phase Approximation: A Practical Method Beyond DFT
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Presented by Professor Georg Kresse

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Interatomic Potentials - Why We Still Need Them and How Can We Improve Them
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Presented by Professor Richard Catlow FRS

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From National Security to Energy Security: How Computational Chemistry is Defining Science at SRNL
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Presented by Dr. Lindsay Roy of Savannah River National Laboratory

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MedeA 3.1-- Precision at Scale -The New Normal
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Presented by Dr. Marianna Yiannourakou, Dr. Jörg-Rüdiger Hill, and Dr. Walter Wolf

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Exploring Battery Materials: Electrodes, Electrolytes, and Interfaces Thereof
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Presented by Dr. René Windiks

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Mesoscale Simulations
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Presented by Jörg-Rüdiger Hill

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VASP.6: Total energies beyond DFT
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Presented by Dr. Martijn Marsman, senior scientist at the University of Vienna and VASP Software GmbH

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Diffusion and You: Batteries, Catalysis, Alloys, Corrosion, and the Stock Market
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Presented by Dr. Erich Wimmer and Dr. Benoit Minisini

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Elasticity and Beyond: Predicting Mechanical Properties with MedeA
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Presented by Dr. Ray Shan

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High Value from High Throughput
in the MedeA Environment Replay
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Presented by Dr. Clive Freeman

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VASP in MedeA: A Fast Way- From Models to Reliable Results
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Presented by Dr. Walter Wolf

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Modeling Hydrogen in Metals: Diffusion, Dislocations, Phase Transformations, and Embrittlement
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Presented by Dr. Erich Wimmer and Dr. Mikael Christensen

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MedeA 3.0 Getting to Science Faster
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Presented by Marianna Yiannourakou, Clive Freeman, René Windiks, and Volker Eyert

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Use of Polymer Theoretical Concepts in Atomistic Polymer Simulation Software
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Presented by Dr. David Rigby

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Thermodynamic Properties of Multifunctional Polycyclic Compounds from Simulation
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Presented by Dr. Philippe Ungerer

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MedeA Deposition: Atomistic-Scale Simulations of Deposition, Growth, Oxidation, and Etching at your Fingertips
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Presented by Dr. Ray Shan

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The Color of Materials: Value from Computed Optical Properties
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Presented by Dr. Erich Wimmer and Dr. Volker Eyert

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Computational Analysis of Organic Photovoltaics and Organic Radical Batteries
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Presented by Dr. Travis Kemper

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Developing and Applying Correlative Models in Materials Science
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Presented by Dr. Clive Freeman and Dr. Marianna Yiannourakou

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Using MedeA to Study Formation and Properties of Polymer Networks
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Presented by Dr. David Rigby

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Predicting Petroleum Fraction Thermophysical Properties - Advances in Molecular Simulation
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Presented by Dr. Marianna Yiannourakou

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High Value from High Throughput in the MedeA Environment
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Presented by Erich Wimmer and Clive Freeman

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Atomistic-Scale Simulations of Real, Messy, Nasty, and Complex Reactive Materials – The ReaxFF Reactive Force Field and Its Applications
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Presented by Professor Adri van Duin from Pennsylvania State University and Dr. Ray Shan from Materials Design

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Predicting Elastic Properties Using Ab Initio And Forcefield Based Simulations
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Presented by Dr. David Rigby and Dr. Walter Wolf

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Advancing the Design of Materials for Batteries Through Atomic-Scale Modeling
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Presented by Dr. René Windiks

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An Introduction to the MedeA User Interface
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Presented by Clive Freeman, Ph.D.

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Harness the Power of LAMMPS Molecular Dynamics Code with MedeA
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Presented by Dr. Ray Shan

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MedeA 2.22: Unlock the Code
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Presented by Dr. Walter Wolf and Dr. Marianna Yiannourakou

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Classical Forcefields for Modeling Materials on Atomic Scale
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Presented by Dr. Ray Shan

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Fluid Properties from Molecular Simulation: Applications in Chemical Engineering and the Oil & Gas Industry
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Presented by Dr. Marianna Yiannourakou

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High Throughput Simulations in the Materials Design MedeA Environment
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Presented by Dr. Clive Freeman

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From Band Structures to Electronic Materials with MedeA
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VASP In MedeA: A Fast Way from Models to Reliable Results with Dr. Walter Wolf
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Presented by Dr. Walter Wolf

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Classical (Forcefield) Methods for Chemistry and Catalysis
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Presented by Xavier Rozanska and Marianna Yiannourakou

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Atomic-Scale Modeling With MedeA: A Path To Innovation In Batteries
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Presented by René Windiks

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Computational Metallurgy: Grain Boundaries, Diffusion, and Surface Reactivity
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Presented by Erich Wimmer

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Computational Polymer Science: Atomistic Modeling Tools and Materials Applications
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MedeA UNCLE: Atomistic Studies of Crystalline Systems at Higher Scales
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Download webinar slides! Each are posted on the recording page under the webinar title-after the live sessions end.
 

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