The SCM team gladly welcomes Dr. Nestor Aguirre, who joined us in Amsterdam at the end of 2019. After finishing his B.Sc. and M.Sc. in theoretical chemistry at the National University of Colombia, Nestor got...
A recent Nature Communication paper characterizes a model MoS2 hydrodesulfurization catalyst compound under operating conditions -high temperature and high pressure- for a model organosulfur compound by combining STM with DFT calculations. The combined experimental and...
The automation of workflows in computational chemistry becomes increasingly more important. The tool PyFrag 2019 of the Amsterdam Modeling Suite is an example for this.[1,2] PyFrag automates the individual computational steps needed to perform an in-depth...
The ambitious goal of the ReaxPro EU project is to integrate atomistic, mesocale and macroscale methods to generate a user-friendly and integrated simulation tool for reactive materials and processes. SCM is proud to lead this...
The kick-off meeting for the EU Project AutoCheMo on February 6th, 2019 at the VU Amsterdam was a great success. Our new PhD students discussed their project plans and the SCM developers explained them how...
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...
Collective Variable Driven Hyperdynamics as developed by Kristof Bal and Erik Neyts is a novel simulation method capable of accelerating molecuar dynamics simulations well into the microseconds to seconds regime. Check out our new Advanced...
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...
Check out our latest advanced tutorial on creating crosslinked polymers with the ReaxFF bond boost method. By judicially adding a bias potential when the epoxy resin and amine hardener are in a geometry prone to...
In the ReaxFF development version it is now possible to detect if a molecule is adsorbed to a surface and even distinguish between different adsorbed species. The new species detection allows for an easy tracking of...