Publications & Research Highlights

H2 production by PAH gasification

The gasification of polycyclic aromatic hydrocarbons (PAHs) in supercritical water has been studied with a DFT and ReaxFF. Supercritical water decreases the barrier for the rate-determining ring opening of PAHs by over 550 kJ/mol, thereby accelerating...

Diode made from 2D PbS2 only

Single material transistor from 2D PdS2

Thomas Heine and coworkers computationally designed a logical junction made from a single material, PdS2. Uniquely, 2D transition metal dichalcogenide PdS2 is semiconducting as a monolayer (ML) while it is semimetallic as a bilayer (BL). By exploiting...

Charge transfer: model-independent quantification

Charge transfer processes are ubiquitous in all areas of chemistry, and as such have been studied routinely by computational chemists. However, these calculations depend on the ill-defined concept of atomic charges. Charges based on Mulliken...

Counterion effect in NHC-gold(I)-catalyzed alkoxylation

Homogeneous gold catalysis has reached an extraordinary level of popularity within organic synthesis as a fundamental tool in the nucleophilic reactions of isolated π-systems, C-H  activation,  cross-couplings, photocatalysis and enantioselective transformations. Together with the ligand...

Characterizing aqueous cysteine in bulk and at the surface

Reactive molecular dynamics simulations (ReaxFF) and X-ray photoelectron spectroscopy were used to investigate both the bulk and the surface distribution of cysteine species in aqueous solution. Experimentally, the protonation state of cysteine, which in water...

Cysteine nanodroplet on a titania surface

Molecular Dynamic simulations based on a reactive force field (ReaxFF) have been shown to be the most appropriate method to characterize the adsorption of droplets of cysteine molecules on TiO2 rutile (110) slabs producing results...

High-resolution X-ray absorption spectroscopy of iron carbonyl complexes

X-ray spectroscopy has become a commonly used tool to probe to structure of transition metal complexes, allowing for element-specific measurements. Conventional X-ray absorption spectroscopy (XAS) masurement transmission like UV-Vis, however this methodology is subject to...

orbital level diagram bonding AT basepair

Strong AT hydrogen bonds: sp2 enhances electrostatics & covalency, no resonance-assistence

The recent cover story of Chemistry Open pursues the origin of the strong hydrogen bonds in Watson-Crick base pairs. While the commonly held theory of resonance-assisted hydrogen bonding underlying this hydrogen bond strengthening has been...

DNA/RNA transverse current sequencing: Intrinsic structural noise from neighboring bases

Nanopore DNA sequencing via transverse current offers a number of advantages with respect to current technologies, however, the base calling error rates are still too high. The source of noise has to be understood in...

Highly accelerated strain-promoted azide-alkyne cycloadditions

In a joint experimental-theoretical effort reported in Nature Communications, highly accelerated azide-cycoalkyne have been achieved and analyzed with DFT. The ‘click’ type reaction has also been demonstrated in a one-pot three-component protein labeling reaction and...