Highlights with ‘materials science’

A mechanically and electronically robust graphene-based molecular junction

A molecular device, which is both mechanically and electronically stable under operating conditions at room temperature has recently been developed. In the report in Nature Nanotechnology, researchers from Switzerland, the Netherlands, the UK, and Israel...

SCM at the MRS in Boston

Going to the 2019 MRS fall meeting 1-5 December 2019? Check out Matti’s talk on Machine Learning potentials for the next generation on materials modeling, and Thomas’s talk on multi-scale reactor modeling. (See also the...

Analyzing bonding interactions of molecules on surfaces: Paper & Tutorial

A recent review paper on periodic energy decomposition analysis (pEDA) by Lisa Pecher & Ralf Tonner was widely covered in the media (HLRS, CMFE, EurekAlert). The pEDA calculations enable deep insight in molecule-surface interactions, which...

Matti Hellström joins SCM to improve ReaxFF with machine learning

The SCM staff is very happy to welcome Matti as a Marie Curie fellow to combine the accuracy of machine learning with the flexibility and transferability of ReaxFF in the EU funded Machine Learning applied...

New Advanced Tutorial: ReaxFF Parametrization

Our latest advanced tutorial shows how to reparametrize a ReaxFF force field. Follow the tutorial to get hands on with newly developed features in the Amsterdam Modeling Suite: ADFTrain: Create, manipulate, and visualize force field...

Understanding Band Structures – “Mirrors of Bonding” in Perovskite Crystals

Band structures are a widely used tool in solid state physics and materials science to analyze the electronic structure of crystalline materials. However, the band structure of materials relevant for actual applications are often rather...

Perovskite Band Structure & COOP Analysis – Advanced Tutorial

Whether you are a solid state physicist thinking of chemistry as too arcane or a chemist puzzled by band structure theory: Try out our new tutorial and learn how to neatly link these two fields,...

Discuss your research at MRS Fall 2019

Come and discuss your materials modeling challenges with Fedor at the MRS meeting in Boston, 25-29 November! Fedor will present a talk on advances in ReaxFF for modeling polymerization and mechanical properties, as well as...

Boron Nitride Nucleation through Chemical Vapor Depostion

Researchers from the University of Newcastle, Australia have used non-equilibrium ReaxFF molecular dynamics simulations to provide the first glimpse showing how boron nitride (BN) nanostructures form during boron oxide chemical vapor deposition (BOCVD) at the...

Advanced ReaxFF training workshops

We will be holding advanced AMS2018 hands-on workshops in China & Japan, in collaboration with our resellers and local universities. In China we will have two 2-day workshops in Beijing (22+23 October) and Dalian (24+25...