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...
Intermolecular organization in aqueous mixtures of choline lysinate studied via NMR and molecular dynamics/quantum mechanics.
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...
Functionalization tuning of the nonlinear optical response of perylene diimide derivativatives
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...
