Title: Ab Initio Characterization of the [H2,C,N,O]+ Isomeric System: Structures, Spectroscopy, and Electronic States Authors: Majdi Hochlaf Roberto Linguerri Nadra ...
Title: Assessing the Limits of the “Lego-Brick” Approach: Equilibrium Structures of Strained and Flexible Cyclic Molecules Authors: Silvia Alessandrini, Alessandra ...
Title: Mono-substituted isotopologues of HC3 N: Characterization of the resonance systems for the 13C- and 15N-species Authors: Gabriele Panizzi, Michela ...
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...
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 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...
