Publications & Research Highlights

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...

Analytical Excited State Gradients for Time-dependent Density-functional Theory plus Tight-binding (TDDFT+TB)

Excited states play a vital role in photochemical mechanisms, and therefore, understanding these states directly influences the ability to find new highly luminescent materials, photocatalysts, fluorescent probes, photovoltaic devices, and more. Unfortunately, modelling excited state...

Calculation of electric field gradients in Cd (II) complexes

Calculated electric field gradients (EFGs) are instrumental in the interpretation of experimentally determined nuclear quadrupole interactions (NQIs), in terms of electronic and molecular structure. Obtaining accurate calculated EFGs is therefore central for studying the structure...

Covalent functionalization of graphene sheets for plasmid DNA delivery

To deliver genes into cells for therapeutic and experimental purposes, several methods were used, including plasmid transfection and viral vectors. Researchers are looking for better new approaches due to the limited efficacy and questionable safety...

Reductive Coupling of Nitric Oxide by Cu(I)

Nitric oxide (NO(g)) plays a ubiquitous role as a signaling molecule and strengthens the mammalian host defense response by effecting oxidative destruction of harmful pathogen biomolecules (i.e., by oxidation and/or nitration). Toxic overproduction of NO(g) and reactive NOx products such as...

Photonically active bowtie nanoassemblies with chirality continuum

In a recent study published in the journal Nature, Dr. Prashant Kumar, in the group of Prof. Kotov at the University of Michigan (USA), reports on bowtie nanostructured microparticles with a chemical structure displaying chirality...

Electronic structure and magneto-structural correlation study of Cu2UL

Inorganic complexes made of actinide elements are attracting interest, both from experimental and theoretical sides, due to their many potential applications in catalysis, magnetic cooling materials, and notably as high spin molecules, which could behave...

Gas sensing properties of Fe-decorated monolayer Antimonene

In the present era, the contamination of air due to the presence of substances in the atmosphere represents a global issue. According to the World Health Organization (WHO), millions of people die every year because almost half...