Publications & Research Highlights

The Amsterdam Modeling Suite played an important role in this sample of highlights from the recent chemistry and physics literature. Information and illustrations were checked with or obtained from the authors.

Mn-doped MoS2 DFT-QTAIM

Improving Hydrogen Evolution by Mn Doping MoS2 Nanosheets: DFT QTAIM analysis

In a recent combined experimental and theoretical paper, periodic DFT calculations and Bader’s QTAIM analysis explain, at the atomistic level, the enhancement of the performance of MoS2 2D material for the hydrogen evolution reaction (HER),...

Au CN2 orbitals

10- and 14-Valence-Electron Triple Bond Systems: Isoelectronic Families Differing By a dδ4 Ring

Triple bonded A≡A’ 10-valence electrons (VE) main-group diatomics, such as N2, CO, CN- and NO+, have a strong σ2π4 triple bond plus a lone pair at each end. Adding four more valence electrons, as in...

Low-earth-orbit impact

Hyperthermal Erosion of Nanocomposites by N2 and AO: Reactive Molecular Dynamics Simulations

Development of lightweight and durable thermal protection structures (TPS) for the extreme aviation conditions of satellites and ballistic missiles is a cutting edge research field, requiring hyperthermal erosion test of the TPS. In particular, the...

Li-C-bonding-SOMO-LiC3

On the existence of collective interactions in organometallic compounds

In a recent Nature Communications paper, extensive bonding analysis is used to dispute a previous claim on the nature of the Li-C chemical bond. This work involved Prof. Jordi Poater of the IQTCUB institute of...

Ac-Ln-bonding

Actinide-Lanthanide bonding unraveled

Metal-metal bonding is a classic research topic in chemical bonding studies and has been applied as a tool for developing molecular magnets as well as for addressing challenges in biology, energy, and catalysis. In particular,...

Periodic Law Broken

Relativistic effects boost the termination of the classic periodic law of chemistry for the heavy elements

Many chemistry textbooks assume the unlimited validity of a simplified Periodic Law of Elements. In Nature, the chemical periodicity of the elements results from the large energy gaps between the atomic core and valence shells...

The right band gaps for the right reason at low computational cost with a Meta-GGA

For the discovery of new materials, accurate and fast prediction of the band gap is often important. However, the density functionals that allow for the fastest calculations, LDA and GGA, systematically underestimate the band gap....

Ionic liquids capture gas

Capturing Condensable Gases with Ionic Liquids

Condensable gases are the sum of condensable and volatile steam or organic compounds, including water vapor, which are discharged into the atmosphere in gaseous form at atmospheric pressure and room temperature. Condensable toxic and harmful...

SOC GW

Large-Scale spin-orbit coupled GW-Bethe-Salpeter equation calculations in AMS

The GW method is a state-of-the-art approach for the calculation of the electronic structure of molecules and can be used to calculate ionization potentials (IP) and electron affinities (EA) with high accuracy. The presence of heavy...

POM formation

Multi-Time Scale Simulation: How do Polyoxometalates Form?

Determining the self-assembly of polyoxometalates in solution still represents a major challenge, due to the multiple variables (e.g., concentration, pH, ionic strength, temperature, counterions) that govern the formation of the final product. Hitherto, the only...