Publications & Research Highlights

efficiency of Ru dyes for DSSC

Efficiency of Ru dyes in DSSCs

The performance of seven ruthenium dyes in DSSC devices was predicted employing a molecular model were the dye is linked to two Ti(OH)3 units. The theoretical efficiency of the dyes is determined by three factors: 1) the amount of...

analyzing subsituent effects

Analyzing substituent effects

Substitutent effects on aromatic systems are often taught in first year organic chemistry classes from a qualitative standpoint employing resonance structures. A recent paper gives much deeper, quantitative insights in the inner workings of these substituent effects. Appropriately, it made...

Hydrogen embrittlement of steels: a ReaxFF study

Hydrogen embrittlement substantially decreases the mechanical strength of metallic systems, such as carbon steels, often leading to catastrophic failures in these materials. This is a particular problem for materials exposed to hydrogen, in particular the...

DSSC: dye aggregation

Dyes on TiO2: ReaxFF + TDDFT study

Reactive Molecular Dynamics simulations with ReaxFF have been used successfully in combination with Time-Dependent Density Functional Theory (TDDFT) calculations to disclose structural features, aggregation characteristics, dynamics and spectroscopic properties of an organic dye adsorbed on a...

Surface activation of MAO

In a recent study, the interaction of various methylaluminoxane (MAO) models on the (110) MgCl2 surface were studied with dispersion corrected DFT (revPBE-D3) in ADF. MAO activates the metallocene catalyst, but the structure(s) of MAO are...

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...