CO2 capture from power plants is regarded as an effective midterm solution to reduce anthropogenic greenhouse gas emissions. In the case of an integrated gasification combined cycle (IGCC) power plant with precombustion CO2 capture, the...
Please join Wei-Lin Chen and our partner FermiTech for an online workshop on COSMO-RS and COSMO-SAC on 4 November 2022, 3pm BeiJing Standard Time. Wei-Lin will introduce the theory about the Continuum Solvation Model and...
Following the spring series of AMS2022 webinars (see also the AMS2022 webinar playlist), we are organizing a new series of webinars this fall. We will again have experts on a range of different topics presenting...
Magnesium-based batteries are being actively researched, with Mg being more abundant and having a higher theoretical energy density than Li. Consequently, suitable electrolytes for magnesium-ion batteries are being actively pursued. A recent publication introduced a...
Note: new webinars can be found at the fall 2022 webinar page Following the release of AMS2022, we are organizing a new series of webinars. We thereby aim to combine scientific presentations and lectures from...
Solution synthesis is one of the most commonly employed method to prepare metal-halide perovskites for optoelectronic applications. A controlled perovskite growth from solution is crucial to obtain high quality materials and requires a deep understanding...
A new method of extracting hydrogen from water more efficiently could help underpin the capture of renewable energy in the form of sustainable fuel. Transition metal dichalcogenides are promising electrocatalytic materials for the hydrogen evolution...
The state-of-the-art DFT is, as it turns out, too accurate for gas-phase calculations to be relevant to materials research. Dielectric effects can be readily accounted for within the optimally tuned range-separated hybrid (OT-RSH) functional framework...
Since its first appearance in 2010, the optimal tuning of the range-separated hybrid functional has reshaped the landscape of computational chemistry, by placing routine DFT calculations on par with those of the prohibitively expensive many-body...
The catalytic oxydation of DMSO has been established with ruthenium polyoxometalates (POMs). The catalytic cycle has been revealed through a combination of experiments and theory, with the key intermediate established by relativistic DFT calculations as a POM-dimer...