The Materials Design User Group Meeting represents a unique opportunity to meet colleagues and developers, present results, learn about developments in MedeA, and see the latest developments in computational material science and engineering.
The Plenary Sessions, open to all guests, cover a broad range of research and modeling areas that will educate and inspire.
Training and other Technical sessions are open to current MedeA and contract research customers only.
Additional resources, posters, and video presentations of scientific and technical research in the MedeA community. Check back frequently for new posters.
Have a poster or talk to present? Send a message to Dr. Volker Eyert at firstname.lastname@example.org.
October 1, 2020
From National Security to Energy Security: How Computational Chemistry is Defining Science at SRNL
Dr. Lindsay Roy
How basic science, modeling, and simulation, have successfully integrated into areas of national and energy security to deliver new insights into complex phenomena that occur during the experiment
October 8, 2020
Interatomic Potentials - Why We Still Need Them and How Can We Improve Them
Professor Richard Catlow FRS
October 8, 1:15 PM EDT / 10:15 AM PDT / 7:15 PM CEST / 10:45 PM IST / 1:15 AM CST (Next Day) / 2:15 AM JST (Next Day)
Review of the continuing role of interatomic potential (forcefield) based methods in modelling and simulation.
October 13, 2020
MedeA LAMMPS: Robust Gateway to Molecular Dynamics
Quick tour of the interatomic potentials in MedeA LAMMPS, the steps of importing external potentials, and the MedeA modules that open up endless possibilities with interatomic potentials: MedeA Deposition, Deformation, and Mesoscale modules
October 14, 2020
The Random Phase Approximation: A Practical Method Beyond DFT
Professor Georg Kresse
October 14, 9:30 AM EDT / 6:30 AM PDT / 3:30 PM CEST / 7 PM IST / 9:30 PM CST / 10:30 PM JST
October 14, 12:30 PM EDT / 9:30 AM PDT / 6:30 PM CEST / 10 PM IST / 12:30 AM CST (Next day) / October 2, 1:30 AM JST (Next day)
The random phase approximation (RPA) to the correlation energy and the related GW approximation are among the most promising methods to obtain accurate correlation energy differences and QP energies from diagrammatic perturbation theory at reasonable computational cost, in particular, for solid state systems
October 22, 2020
Modelling Catalyst Deactivation; Multiscale Modeling of Zeolite Catalysis
Professor Rutger van Santen
October 22, 9:30 AM EDT / 6:30 AM PDT / 3:30 PM CEST / 7 PM IST / 9:30 PM CST / 10:30 PM JST
October 22, 12:30 PM EDT / 9:30 AM PDT / 6:30 PM CEST / 10 PM IST / October 23 12:30 AM CST (Next day) / October 23, 1:30 AM JST (Next day)
As we will illustrate, kinetics simulations are a useful optimization tool to resolve conflicting structure and composition requirements with respect to different catalyst functionalities.
October 26, 2020
Materials Modeling with Machine Learning – Extending the Reach of ab initio Methods to the Engineering Scale
Professor Gus Hart
Monday, October 26, 2020, 10:00 AM EDT / 7:00 AM PDT / 3:00 PM CET / 10:00 PM CST / 11:00 PM JST / 7:30 PM IST
UGM 2020 Attendees will be automatically registered for this event.
This interactive live panel discussion and Q&A will focus on machine learning potential applications in materials modeling and simulation
October 27, 2020
MedeA Transition State Search: Calculating Energy Barriers of Chemical Reactions and Diffusion Processes with Ease
October 27, 9:30 AM EDT / 6:30 AM PDT / 2:30 PM CET / 7:00 PM IST / 9:30 PM CST / 10:30 PM JST
Quick tour and guidelines of how to efficiently apply the MedeA Transitions State Search (TSS) module to map energy pathways and energy barriers of activated processes such as chemical reactions and diffusion processes
October 29, 2020
Computational Pharmaceutical Science: Guiding Experiments in a Sea of Variables
Dr. Kevin J. Gagnon, Ph.D.
October 29, 9:30 AM EDT / 6:30 AM PDT / 2:30 PM CET / 7 PM IST / 9:30 PM CST / 10:30 PM JST
The phrase “from molecules to medicine” is often used to describe the process of drug development. The idea is that medicinal chemist isolate molecules which have been optimized for absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties and drug development enables those molecules to be functional medicines.
November 5, 2020
Fighting Diseases with MedeA: Applications in the Pharmaceutical Industry
November 5, 9:30 AM EST / 6:30 AM PST / 3:30 PM CET / 8:00 PM IST / 10:30 PM CST / 11:30 PM JST
MedeA tools for exploring molecular crystal: structural, mechanical, nuclear magnetic resonance (NMR), and thermal properties