Mono-substituted isotopologues of HC3 N: Characterization of the resonance systems for the 13C- and 15N-species
Title: Mono-substituted isotopologues of HC3 N: Characterization of the resonance systems for the 13C- and 15N-species Authors: Gabriele Panizzi, Michela ...
Infrared predissociation spectroscopy of cold trapped C2H-(H2) and C2H-(D2)
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...
Comparison of predictive approaches to the dynamics of activated catalytic processes
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...
Carbon dioxide hydrogenation on copper and nickel catalysts via a conformal sampling approach
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...
Computational design of donor–acceptor stacked polycyclic aromatic hydrocarbons as photocatalytic sites in carbon dots
Carbon dots (CDs) are complex carbon-based nanomaterials with exceptional photoluminescence characteristics and great promise for sustainable metal-free photocatalysis. However, their structural heter...
Beyond traditional photosensitizers in DSSCs: harnessing the optical properties of noble metal nanoclusters
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...
