Highlights with ‘Reactivity’

Ultalight aerogels from protein aggregate pyrolysis – experiments and ReaxFF simulations

The integration of two-dimensional (2D)-graphene (G) and one-dimensional (1D) carbon fibers (CF) has excellent potential as a new type of carbon structure. Yet, it remains largely unexplored mainly because of the inability to fabricate such...

AMS2022 Webinar series (fall)

Following the spring series of AMS2022 webinars (see also the AMS2022 webinar playlist), we are organizing a new series of webinars this fall. We will again have experts on a range of different topics presenting...

SCM at WATOC

Going to WATOC 2020 in Vancouver, 3-7 July 2022? Come grab a stroopwafel at booth 116, and discuss collaboration options, research applications, or computational chemistry in general with our CEO Stan van Gisbergen and software...

New ADF teaching exercises computational chemistry course

We hope you will find the new computational chemistry course by Amanda Morgenstern from UCCS useful for your own classes. The assignments are available as pdf from the links below. Answer keys can be requested from Amanda....

Understanding hygrothermal degradation of crosslinked epoxy polymers with ReaxFF

Computational scientists at the North Dakota State University have published a paper where they described how they used a reactive molecular dynamics to study the physical and chemical degradation in polymeric epoxy network contaminated with...

Fast transition state identification with AMS (video tip of the week)

In this 9th video tip of the week, Ole demonstrates how the PES point characterization can confirm your transition state in a fraction of the time a full frequency calculation will take. The transition state...

AMS2022 Released: Easier Parametrization ReaxFF & DFTB, reaction mapping, OLED tools

The SCM team proudly announce our new AMS2022 release, with many new features and improvements. The new ParAMS parametrization toolkit, including graphical interface, will make it easier for you to develop new or improve existing...

Aqueous speciation of polyoxometalates

Polyoxometalates self-assembly in aqueous solution is still a subject under study. This is due to the high complexity that involves describing all the chemical equilibria. Experimental techniques investigated this matter with great successes yet more...

AMS2021: automatic reaction pathways, new excited state functionality

The SCM team is happy to announce the 2021.1 release of the Amsterdam Modeling Suite. This release features new potential energy surface exploration tools to automatically locate minima, transition states, and binding sites with all...

Graphical user interface for AMS2020 | live Q&A

Last but not least in the demonstration of features by SCM staff, Olivier will demonstrate the graphical user interface to our new AMS2020 release. He will give tips & tricks on using the new features in...