Highlights with ‘multi-layer’

2D periodic DFT and hybrid DFT/DFTB – Q&A 18 September

Join the next in our series of demonstrations, tips & tricks bySCM experts. Friday 18 September Pier discusses valuable tips & tricks on running 2D periodic DFT calculations with BAND. He will discuss the relevant...

SCM at TechConnect Boston

ReaxPro, the recent H2020 EU project led by SCM, aims to bring together atomistic, mesoscale, and macroscale simulation tools into a platform for multiscale modeling of reactive materials and processes. We are proud to announce...

Zeolite-catalyzed hydrolysis: DFT/DFTB calculations

The catalytic hydrolysis of propylene oxide in ZSM-5 was investigated using multi-layered ADF/DFTB calculations with QUILD. Using dispersion-corrected DFT (BP86-D3) at the high level and third-order DFTB (DFTB3) at the low level,  both monopropylene glycol and dipropylene...

Multi-scale Modeling of Chemistry in Water

Accurate modeling of chemical reactions in realistic aqueous environments calls for an efficient multi-scale quantum mechanical/molecular mechanical (QM/MM) approach. However, since solvent molecules diffuse in and out of the region of interest, new adaptive approaches...

Modeling Ditopic ion-pair receptors with ADF and QUILD

While nucleobase quartets are known today for all natural nucleobases and combinations of these, no reports of anion-binding properties of natural nucleobase quartets are known. In a recent communication, Tushar van der Wijst, CĂ©lia Fonseca...