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...
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...
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...
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, Célia Fonseca...