In this video tip of the week Ole shows how to simulate the phase transition from graphite to diamond by optimizing the geometry under a non-uniform external stress tensor. The guI input file for the...
Highlights with ‘materials science’
Multiscale Modelling of Transition Metal Carbides
This week SCM is hosting Hector Prats from Stamatakis Research Group at University College London! He is involved in the ReaxPro project and is visiting us to learn and explore all the tools included in...
Fast and accurate prediction of Kevlar’s mechanical properties via ANI-2X Machine Learning Potential (video tip of the week)
In this video tip of the week Ole shows how to use the ANI-2x machine learning potential to calculate the Elastic Tensor and mechanical properties of Kevlar. The input file for the calculation is available...
Chemistry automation by Evgeny Pidko
Last week Professor Evgeny Pidko visited SCM! He talked about the research they are doing on Chemistry automation in the Inorganic Systems Engineering (ISE) Group at TU Delft. One of their goals is the integration...
Microkinetic Modeling of CO Oxidation with AMSKinetics and MKMCXX (video tip of the week)
In this video tip of the week, Ole takes a look at the AMSkinetics interface to the microkinetics program MKMCXX and how one can use microkinetic modeling to gain insights into the overal system behaviour...
Revolutionising Catalysis Industry through Automated Multiscale Modeling and Active Exploration of Chemical Space
Our expert in multiscale modeling for catalysis, Dr. Nestor Aguirre, will give a talk next week at the IPAM Spring Workshop III in Los Angeles, titled “Revolutionizing Catalysis Industry through Automated Multiscale Modeling and Active...
Comparing ReaxFF parametersets with ParAMS (video tip of the week)
Which ReaxFF parameters should I use? In this video tip of the week, Ole shows how the ParAMS module in AMS2023 can be used to quickly compare the perfomance of existing ReaxFF parametersets for a...
Discuss your materials research at the MRS Spring meeting
Maria and Fedor are looking forward to hearing all about your research at the MRS meeting in San Francisco, 11-13 April. Find us at the exhibition in booth 312. Maybe we can give you a...
Discuss your chemistry research at the ACS Spring meeting
Nicolas and Fedor are looking forward to hearing all about your research at the ACS meeting in Indianapolis, 26-30 March. Find us at the exhibition in booth 705. Maybe we can give you a sneak...
Discuss your materials research at the APS March meeting
Are you developing new materials and attending the APS March meeting in Vegas? Come and discuss your research with Fedor at booth 1062 at the exhibition, March 7-9. Let’s discuss how you can predict material...