In this video tip of the week Ole shows how to simulate the phase transition from graphite to diamond by optimizing the geometry under a non-uniform external stress tensor. The guI input file for the...
Together with the Atomistic Simulation Center (ASC) we will teach you how to use the Amsterdam Modeling Suite locally and run simulations on the German HPC Center (NRC). The hands-on workshop will take place on...
Halide perovskites are promising materials for optoelectronic applications in solar cell devices due to their excellent optoelectronic performance. However, they suffer from several dynamical degradation problems, which are difficult to characterize. Atomistic simulations can provide...
Managing temperatures is essential for the lifetime and performance of many materials and their devices. Two main applications include electronic devices and spacecraft. Covalent organic frameworks (COFs) are crystalline porous polymers, with tunable properties such...
In this 14th video tip of the week, Ole demonstrates how easy AMSlevels can visualize the results of a DFTB calculation with atomic or molecular fragments.
High throughput computational screening of Metal Organic Frameworks (MOFs) has typically relied on either general force fields that lack accurate non-bonded interactions making adsorption studies impossible, or element-specific force fields that make wide-ranging predictive studies...
Fedor, Ole, and Thomas will give a 3-hours online workshop for the virtual winter school on 24 February, 2-5pm CET. Please register to participate and receive a demo license to follow along. In the 2020...
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...
The fundamental understanding of the material properties of metal halide perovskites is critical to improving the stability and efficiency of future solar cells devices. Computational simulations have been proven to be a valuable tool to...
Dye-Sensitized Solar Cells (DSSCs) and Dye-Sensitized Photoelectrochemical Cells (DSPECs) have attracted much interest in recent years for solar energy conversion. To fulfil the potential of these devices, their chemical stability and efficiency should be understood...