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...
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....
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...
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...
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...
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 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...
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...
A recent Nature protocol paper describes a, step-by-step, easy to follow protocol to assist scientists with rationalizing factors controlling molecular reactivity [1]. Our close collaborators from the theoretical chemistry department at the VU describe how...
The SCM team gladly welcomes Dr. Nestor Aguirre, who joined us in Amsterdam at the end of 2019. After finishing his B.Sc. and M.Sc. in theoretical chemistry at the National University of Colombia, Nestor got...