Assessing the Limits of the “Lego-Brick” Approach: Equilibrium Structures of Strained and Flexible Cyclic Molecules
Title: Assessing the Limits of the “Lego-Brick” Approach: Equilibrium Structures of Strained and Flexible Cyclic Molecules Authors: Silvia Alessandrini, Alessandra ...
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...
