Highlights with ‘catalysis’

New flyers: batteries, semiconductors, polymers, oil & gas & catalysis, parametrization

To align with our upcoming 2024 release, we started working on new flyers for different application areas. Check out the pdfs for application notes on batteries, semiconductors, polymers, oil & gas & catalysis, or parametrization....

Improving Hydrogen Evolution by Mn Doping MoS2 Nanosheets: DFT QTAIM analysis

In a recent combined experimental and theoretical paper, periodic DFT calculations and Bader’s QTAIM analysis explain, at the atomistic level, the enhancement of the performance of MoS2 2D material for the hydrogen evolution reaction (HER),...

Automatic discovery of transition states and local minima (video tip of the week)

In this video tip of the week we’ll automatically explore the Water splitting reaction on a rutile (TiO2 surface). With the help of the potential energy surface (PES) exploration task in AMS, transition states and...

Discuss your materials discovery challenges at TechConnect World 19-21 June

At the TechConnect World meeting in Washington, Nicolas will discuss how to accelerate the computational design of materials and processes with machine learning, discussing applications for batteries, catalysis, and OLEDs. He’ll be happy to learn...

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...

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...