Highlights with ‘solvation’

New high-performance electrolyte for Mg-based batteries

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...

AMS & Science Webinar Series

Following the release of AMS2022, we are organizing a new series of webinars. We thereby aim to combine scientific presentations and lectures from our expert collaboration partners with online demonstrations of novel and exciting functionality...

Understanding halide perovskite solution chemistry

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...

Enhanced electrocatalytic water splitting on MoTe2

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...

Geometry Optimization with the Optimally Tuned Range-Separated Hybrid Functional

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...

Solvation-Mediated Tuning of the Range-Separated Hybrid Functional

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...

Catalytic oxygenation by Ruthenium Polyoxometalates

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...

FDE: hole decay in DNA, long-range charge separation

In two recent publications, frozen density embedding has been used to study hole decay in DNA and long-range charge-separation processes. Charges and spins can be constrained in different subsystems with the linear-scaling subsystem DFT approach,...

ADF Science papers: Actinide-Noble Gas Complexes and Au20

Recently two remarkable scientific research works using the Amsterdam Density Functional (ADF) program have been published in Science magazine by Pacific Northwest National Laboratory scientist Dr. Jun Li and his collaborators. This research involves the...

Modeling Ditopic ion-pair receptors with ADF and QUILD

While nucleobase quartets are known today for all natural nucleobases and combinations of these, no reports of anion-binding properties of natural nucleobase quartets are known. In a recent communication, Tushar van der Wijst, CĂ©lia Fonseca...