Highlights with ‘catalysis’

Activating Bonds: Rational Design of Iron-Based Catalysts for Cross-Coupling

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...

SCM at TechConnect Boston

ReaxPro, the recent H2020 EU project led by SCM, aims to bring together atomistic, mesoscale, and macroscale simulation tools into a platform for multiscale modeling of reactive materials and processes. We are proud to announce...

ReaxPro: developing Multi-scale reactive simulation software

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...

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...

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...

Facile Arylic C–X Bond Activation Explained

In their recent publication in Scientific Reports, Vermeeren, Sun, and Bickelhaupt for the first time reveal the physical origin of why metal-mediated activation of arylic C–X bonds is more facile than that of the corresponding...

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...

Discuss computational chemical engineering at WCCE10

Ole and Nick will represent SCM at the 10th World Congress of Chemical Engineering, held in Barcelona from 1-5 October. At the SCM booth at the Expoquimia (2-6 October) they will happily demo ReaxFF for studying...

Developers Tomáš Trnka (ReaxFF) and Nick Austin (COSMO-RS) join SCM

The SCM team is very pleased to welcome Dr. Tomáš Trnka and Dr. Nick Austin per 1 September 2017, as Horizon 2020 SME innovation associates. Tomáš is finalizing his PhD in biomolecular chemistry with Prof....

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...