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...
Highlights with ‘catalysis’
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...
New tutorial: Chemical Vapor Deposition / Atomic Layer Deposition with ReaxFF
Gain inside into the modeling concepts behind a fully atomistic simulation of chemical vapor deposition. A new step-by-step ReaxFF tutorial shows how acceleration methods combine with the molecule gun/sink to simulate chemical vapor / atomic...
Systems Inorganics: Finding a Needle in a Haystack
In computational mass spectrometry, one often tackles the problem of correlating a mass spectrometry signal to a viable and chemically sound structure. Although such problems are commonly solved in organic chemistry, sometimes even with simple...
Fast transition state identification with AMS (video tip of the week)
In this 9th video tip of the week, Ole demonstrates how the PES point characterization can confirm your transition state in a fraction of the time a full frequency calculation will take. The transition state...
Density Functional Theory Study on the Catalytic Dehydrogenation of Methane on MoO3 (010) Surface
With the fluctuations in oil and gas prices, and the consequences of the COVID-19 outbreak, there is an even stronger increasing interest in transforming natural gas into value-added chemicals that have higher economical and strategic...
AMS2022 Released: Easier Parametrization ReaxFF & DFTB, reaction mapping, OLED tools
The SCM team proudly announce our new AMS2022 release, with many new features and improvements. The new ParAMS parametrization toolkit, including graphical interface, will make it easier for you to develop new or improve existing...
Strategic partnership Kebotix and SCM to accelerate materials innovation
To boost our materials discovery solutions, we join forces with Kebotix, experts in secure, scalable, AI-accelerated workflows (press release). SCM and Kebotix are developing an integrated software platform to enable researchers to develop new and...