Graphitic electrode materials are central to Li-ion battery technology because of their high electron conductivity, high surface area for Li intercalation, and thermal and chemical stability. Li-intercalated graphite has large specific capacity that can be...
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...
The BCL method is a theoretical framework to understand and predict dyes and their efficiency in solar cells. The method is comprehensively presented in a recent paper. It is based on a system of equations...
In this seventh video tip of the week, Ole showcases how to use the new qsGW code in ADF to accurately predict ionization energies without the need to search for a suitable functional. The video...
In this fifth video tip of the week, Ole presents a new and much improved way to calculate diffusion coefficients from molecular dynamics trajectories with AMS2022. Tutorials: Li ion diffusion coefficients, Li ion discharge profile
In various areas of chemistry and material science, ranging from the design of photovoltaic devices to the understanding of photodamaged DNA, the precise calculation of electron attachment and removal energies using the GW method is...
Dye-sensitized photoelectrochemical cells (DS-PEC) are promising systems for sustainable fuel production. A great advantage for their design is the modularity of these systems. In particular, it is of interest to tune the dye’s optical and...
Check out the teaser video for the new eReaxFF tutorial to simulate electron transport.
To boost our materials discovery solutions, we join forces with Kebotix, experts in secure, scalable, AI-accelerated workflows (press release). SCM and Kebotix are developing an integrated software platform to enable researchers to develop new and...
Check out the latest advanced tutorial video by Ole on modeling the battery discharge process. The discharge process of a LiS battery is simulated using ReaxFF in a Grand Canonical Monte Carlo scheme. Volume changes...