The SCM team is proud to present the Amsterdam Modeling Suite 2020. Read the release notes for more details. A fast G0W0 and RPA implementation is available in ADF. Furthermore, ADF has been fully integrated...
Highlights with ‘ReaxFF’
Accelerated ReaxFF simulations of biodegradation of polymers
Biodegradable polymers with elastic properties have gained tremendous attention in the field of tissue engineering. Polyesters are prevalent biomaterials used for fabricating scaffolds for bone tissues. Recently, the reactivity of hexanediol-co-citric acid was studied using...
Solid electrolyte interface formation in lithium-ion batteries with ReaxFF
Lithium-ion batteries (LIBs) are widely used in most portable chargeable electronics, such as laptops and cell phones, but also in electric vehicles. An essential part of LIBs is the solid electrolyte interface (SEI) which is...
New tutorial: visualizing and editing ReaxFF force fields with ADFtrain
Researchers who are building new reactive force fields will benefit from the command line ReaxFF utils. They could also enjoy the graphical user interface tool ADFtrain, which helps to set up training data for ReaxFF...
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...
ReaxFF strikes back: the return of the gold nanoparticles
Their delivery power awakens In a recent combined experimental and computational study, it was shown that ReaxFF can realistically describe functonalized gold nanoparticles to understand and predict antibiotic release. This proves great promise for simulations...
AMS2019 released: ReaxFF fitting, polymers, AMS with GFN1-xTB & MOPAC
We are proud to announce the new major release of the Amsterdam Modeling Suite, AMS2019, containing many new powerful capabilities through the AMS driver. Set up advanced PES explorations such as accelerated MD, molecule gun,...
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...
Automatic generation of Chemical Models: EU Project AutoCheMo kick-off meeting
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...
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...