In this work we investigated by density functional theory (DFT)/time-dependent DFT (TDDFT) supramolecular complexes for photoinitiated electron collection, in particular [{(bpy)2Ru(dpp)}2RhCl2] and related catalysts derived by variation of the ligand/metal. The electron collection in this class of catalysts enables hydrogen production or DNA cleavage, among other applications. Changes in excita...

A quantum investigation of the optical (mainly luminescence) properties twelve transition metal complexes using DFT, TDDFT and TDA computations is presented. Unrestricted DFT outperform for investigated especially when an Ir centre present.

To examine the strengths and limitations of the time-dependent density functional theory in calculating the absorption wavelengths of dye, 130, non-radical, radical and biradical coloured organic compounds, including perylenimide, porphyrin, azobenzene, quinone, croconaine, squaraine and push–pull-type colorants, were randomly selected. The first intense electronic transitions were satisfactori...

Coding is, for most of us, a painful time-consuming task; the production of even the simplest code piece may require anything from a few minutes to several days of work, with most of the time dedicated to looking for information completely unrelated to the Physics of the problem or the design of the algorithm. Due to this fact, there is obviously not enough time in these sessions to build these...

Several perfluoro effects are observed on the excited states of pBQ, as probed by high-resolution vacuum ultraviolet photoabsorption spectroscopy and TDDFT calculations for TFBQ.

Despite the remarkable progress of machine learning (ML) techniques in chemistry, modeling optoelectronic properties long conjugated oligomers and polymers with ML remains challenging due to difficulty obtaining sufficient training data. Here, we use transfer address data scarcity issue by pre-training graph neural networks using from short oligomers. With only a few hundred data, are able achi...