This review covers a family of atomistic, mostly quantum chemistry (QC) based
semiempirical methods for the fast and reasonably accurate description of large molecules …

Enhanced sampling algorithms have emerged as powerful methods to extend the utility of
molecular dynamics simulations and allow the sampling of larger portions of the …

The powerful independent gradient model (IGM) method has been increasingly popular in
visual analysis of intramolecular and intermolecular interactions in recent years. However …

All-perovskite tandem solar cells hold the promise of surpassing the efficiency limits of single-
junction solar cells,–; however, until now, the best-performing all-perovskite tandem solar …

The main bottlenecks limiting the photovoltaic performance and stability of inverted
perovskite solar cells (PSCs) are trap-assisted non-radiative recombination losses and …

Graphically revealing interaction regions in a chemical system enables chemists to quickly
recognize where significant interactions have formed. Reduced density gradient (RDG) has …

Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …

ABSTRACT A computer algorithm to search the symmetries of crystal structures, as
implemented in the spglib code, is described. An iterative algorithm is employed to robustly …

Inverted perovskite solar cells (PSCs) promise enhanced operating stability compared to
their normal-structure counterparts,–. To improve efficiency further, it is crucial to combine …

Metal halide perovskite solar cells (PSCs) represent a promising low-cost thin-film
photovoltaic technology, with unprecedented power conversion efficiencies obtained for …