In a recent experimental and computational study a group of researchers from the University of Saarbrücken, Germany, investigated the structure and chemical bonding of tin(II) halide and hal-sandwich complexes with cyclic (alkyl)(amino)carbenes (cAACs). Compared to...
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...
The DIM/QM method for modeling plasmon-enhanced photochemical properties has recently been extended to several non-linear optical properties with damped cubic response theory. A recent paper by Zhongwei Hu and Lasse Jensen discusses the methods to...
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...
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...
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...
Most of the SCM staff will not be reading their email from 21 December until 6 January 2019. In most cases, SCM can still deal with purchase orders, license problems, trial requests, price quotes, and general inquiries. The SCM team...
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...