Highlights with ‘Reactivity’

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...

New in AMS2020: QM/MM, G0W0, ML Potentials | live Q&A

Fedor will demonstrate a few new features in our 2020 release: machine learning potentials, the hybrid engine for QM/MM and multi-layer calculations, G0W0, and the new ADF input structure. See also the full release notes....

Tips & tricks: faster PES and TS searches

Join the next in our series of demonstrations, tips & tricks bySCM experts to learn how to use ADF and the AMS driver more efficiently. Friday 2 October our architect Robert discusses the integration of our...

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...

Photochemical water oxidation by uranyl nitrate

Uranyl coordination chemistry enables a wide range of chemical transformations which have been recently reviewed by Arnold et al. [Chem. Rev. 2019, 10595]. Especially the photochemical properties of uranyl complexes are promising.Among all the photo-assisted...

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...

Double hybrids: recommendations for accurate thermochemistry & kinetics

Double hybrids especially excel in thermochemistry, kinetics, transition metal chemistry, and the description of strained organic systems. They often provide improvements over the best performing, dispersion-corrected hybrid functionals. With the recent efficient MP2 implementation in...

Unraveling structure and reactivity of Pt complexes: NMR & EPR

A recent combined experimental and theoretical study by the Kaupp group scrutinizes transition metal phosphanide chemistry which helps to understand catalytic processes involved in C-P bond formation and breaking. The reaction of a Pt-PPh3 with...