Determining the self-assembly of polyoxometalates in solution still represents a major challenge, due to the multiple variables (e.g., concentration, pH, ionic strength, temperature, counterions) that govern the formation of the final product. Hitherto, the only...
Nicolas and Maria are looking forward to hearing all about your research at the ACS meeting in San Francisco next week, 13-17 August. Find us at the exhibition in booth 848. Also don’t miss Nicolas’...
The utilization of machine learning and artificial intelligence is currently playing a pivotal role in accelerating research in the fields of chemistry and materials. It is straightforward to generate quantum chemistry inspired descriptors for a...
In this video tip of the week Ole shows how simulate the friction coefficient of two quartz surfaces sliding against each other with the help of non-equilibrium molecular dynamics. The input file is available for...
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...
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...
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...
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...
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...
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...