Proton-coupled electron transfer (PCET) is ubiquitous throughout chemistry and biology.
This Perspective discusses recent advances and current challenges in the field of PCET …

We investigate the performance of CC2 and TDDFT/CAM-B3LYP for the calculation of two-
photon absorption (TPA) strengths and cross sections and contrast our results to a recent …

We introduce a database (HAB11) of electronic coupling matrix elements (H ab) for electron
transfer in 11 π-conjugated organic homo-dimer cations. High-level ab inito calculations at …

Photosystem II (PSII) is a multisubunit pigment–protein complex that uses light-induced
charge separation to power oxygenic photosynthesis. Its reaction center chromophores …

We present a new QM/QM/MM-based model for calculating molecular properties and excited
states of solute–solvent systems. We denote this new approach the polarizable density …

Despite the potentialities of the quantum mechanics (QM)/fluctuating charge (FQ) approach
to model the spectral properties of solvated systems, its extensive use has been hampered …

The results of electronic and vibrational structure simulations are an invaluable support for
interpreting experimental absorption/emission spectra, which stimulates the development of …

In this Letter, we present a pioneering analysis of the density functional approximations
(DFAs) beyond the generalized gradient approximation (GGA) for predicting two-photon …

A physically realistic treatment of solvatochromic shifts in liquid-phase electronic absorption
spectra requires a proper account for various short-and long-range equilibrium and …

Bent uranyl complexes can be formed with chloride ligands and 1, 10-phenanthroline (phen)
ligands bound to the equatorial and axial planes of the uranyl (VI) moiety, as revealed by the …