Collective Variable Driven Hyperdynamics as developed by Kristof Bal and Erik Neyts is a novel simulation method capable of accelerating molecuar dynamics simulations well into the microseconds to seconds regime. Check out our new Advanced...
We will be holding advanced AMS2018 hands-on workshops in China & Japan, in collaboration with our resellers and local universities. In China we will have two 2-day workshops in Beijing (22+23 October) and Dalian (24+25...
In a recent publication Yunhan Chu et al. have presented an automated computational framework for the prediction of cellulose solubilities in ionic liquids based on COSMO-RS. The logarithmic activity coefficients and excess enthalpies were calculated...
Fast estimation of sigma profiles for high-throughput screening Thermodynamic properties of liquids and solutions can now be very quickly predicted, through fast approximations of sigma profiles through SMILES strings or xyz coordinates. These new fast...
The SCM team is very pleased to welcome Dr. Tomáš Trnka and Dr. Nick Austin per 1 September 2017, as Horizon 2020 SME innovation associates. Tomáš is finalizing his PhD in biomolecular chemistry with Prof....
The Fischer-Tropsch reaction aims at synthesizing lower olefins (C2-C4 alkenes) from synthesis gas (CO + H2). In this reaction, typically large amounts of methane are formed as an unwanted side product. In a combined experimental and theoretical study, computational...
Hydrogen embrittlement substantially decreases the mechanical strength of metallic systems, such as carbon steels, often leading to catastrophic failures in these materials. This is a particular problem for materials exposed to hydrogen, in particular the...
In a recent study, the interaction of various methylaluminoxane (MAO) models on the (110) MgCl2 surface were studied with dispersion corrected DFT (revPBE-D3) in ADF. MAO activates the metallocene catalyst, but the structure(s) of MAO are...
The gasification of polycyclic aromatic hydrocarbons (PAHs) in supercritical water has been studied with a DFT and ReaxFF. Supercritical water decreases the barrier for the rate-determining ring opening of PAHs by over 550 kJ/mol, thereby accelerating...
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...