The vibrational spectra of cryogenically cooled acetylide anions, C2H-, tagged with H2 and D2 , are obtained over a wide spectral range spanning 350–3500 cm-1 . Using the FELIX infrared free electron...
We compare two systematic approaches for constructing the kinetic transition network associated with a catalytic reaction, namely reactive global optimization (RGO) and discrete path sampling (DPS). W...
We present a computational workflow, the Conformal Sampling of Catalytic Processes (CSCP) approach, and its application to the case of heterogeneous hydrogenation/reduction of carbon dioxide (CO2) on...
Carbon dots (CDs) are complex carbon-based nanomaterials with exceptional photoluminescence characteristics and great promise for sustainable metal-free photocatalysis. However, their structural heter...
In an effort to reduce carbon footprint, green alternative technologies such as dye sensitized solar cells (DSSCs) are being developed. In this evolving field, the search for efficient photosensitizer...
The synthesis and characterization of perylene diimide (PDI) derivatives functionalized by electron donating groups at their bay and imide positions have been reported. Five different PDI derivatives...
Aiming to scrutinize intermolecular organization in aqueous mixtures of choline lysinate, [Cho][Lys], ionic liquid (IL), the dependence of the H-1 NMR chemical shifts and diffusion coefficients on the...
The design of new materials that can be effective for adsorbing pesticides constitutes an important contribution for water remediation. Amino acids are the building blocks of proteins that bind pestic...
Assessing the accuracy of first-principles computational approaches is instrumental to predict electronic excitations in metal nanoclusters with quantitative confidence. Here we describe a validation...
Lamb dips of twenty lines in the P, Q, and R branches of the nu_1 + nu_3 + nu_4^1 vibrational band of 12C2H2, in the spectral window of 7125–7230 cm-1, have been measured using an upgraded comb-calibr...
