Highlights with ‘materials science’

MRS Spring Meeting: 8-13 May

Drop by booth 110 at the MRS Spring Meeting in Honolulu to talk to Fedor about your materials research & development challenges! Whether you develop OLEDs, batteries, polymers, catalysts, or other materials, the Amsterdam Modeling...

Performance of GFN1-xTB for periodic optimization of Metal Organic Frameworks

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...

Understanding biological matrix composites using ReaxFF Simulations

Sustainable composite materials are becoming more sought after and especially the development of novel degradable biocomposites from biological matter is a promising pathway to answering the increasing global demand for sustainable materials. Roumeli et al....

Molecular Dynamics Thermostats (video tip of the week)

In this 10th video tip of the week, Ole talks about the two thermostats in the AMS MD driver and gives pointers on which thermostat to use and how to set the damping constants.

The ReaxFF parametrization challenge (video tip of the week)

In this 8th video tip of the week, Ole introduces the ParAMS ReaxFF parametrization challenge. Take a look at the release notes of AMS2022 and the new ParAMS tutorials to see how ParAMS can help...

Accurate ionization potentials and electron affinities with qsGW (video tip of the week)

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...

Li-Ion diffusion coefficients (video tip of the week)

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

Fast and accurate ionization potentials and electron affinities with qsGW

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...

Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl2

Modeling the sorption of gas molecules in densely packed bulk material can be a challenging task with standard molecular modeling methods like Molecular Dynamics (MD) or Monte Carlo (MC). This is especially true when the...

Automated redox potentials assessment of dyes for photelectrochemical cells

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...