Highlights with ‘Reactivity’

Crosslinked Epoxy Polymers with ReaxFF Bond Boost – Advanced Tutorial

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...

ReaxFF – Analyze surface reactions

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...

Tutorial: Battery Discharge Voltages with Grand Canonical Monte Carlo / ReaxFF

A brand new advanced ReaxFF tutorial is now available: Learn how you can combine grand canonical monte carlo simulations with ReaxFF and, with just a little bit of PLAMS, calculate discharge voltage profiles. The discussed systems and...

Tips & tricks for finding transition states, bonding analysis

Happy New Year! The SCM team wants to help you to advance your research. So we’ll be reaching out more often with a newsletter highlighting events, tips & tricks, new features, and events. Subscribe to our newsletter to...

Tutorial: Li-ion diffusion coefficients with ReaxFF

We have set up an advanced tutorial in which we discuss how to calculate Li-Ion diffusion coefficients with ReaxFF in (dense) materials both directly from a trajectory and by means of extrapolation from high temperatures....

Covalent Bonding in Heavy Actinides

The separation of highly radioactive minor actinides from lanthanides and other fission products within the nuclear fuel cycle is crucial in both the recycling of used nuclear fuel and as a prelude to waste storage....

8-coordinated fluoride inside a zeolite

The intriguing bonding interactions of fluoride inside a silicate double 4-ring (D4R) – a common zeolite unit- have been scrutinized with ADF in a recent paper by Goesten, Hoffmann, Bickelhaupt, and Hensen. As now theoretically shown, all halides prefer...

A general Pd-catalyzed pathway to β-lactams

In a recent Science paper the Gaunt group reports facile access to β-lactams via palladium-catalyzed coupling of aliphatic amines and carbon monoxide. The scope of the reaction is remarkably broad; over 40 substrates are illustrated, bearing a...

Spin Orbit Coupling effect on spin-forbidden reaction mechanisms

A spin forbidden reaction occurs with a change of the total electronic spin from reactants to products. The mechanistic study is therefore not trivial, since the reaction does not occur on a single adiabatic potential...

H2 production by PAH gasification

The gasification of polycyclic aromatic hydrocarbons (PAHs) in supercritical water has been studied with a DFT and ReaxFF. Supercritical water decreases the barrier for the rate-determining ring opening of PAHs by over 550 kJ/mol, thereby accelerating...