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 …

Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human
activities such as agriculture, water purification, energy production and storage …

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 …

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

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

Perovskite solar cells (PSCs) are among the most promising photovoltaic technologies
owing to their exceptional optoelectronic properties,. However, the lower efficiency, poor …

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

H2O2 is a significant chemical widely utilized in the environmental and industrial fields, with
growing global demand. Without sacrificial agents, simultaneous photocatalyzed H2O2 …

Room‐temperature liquid metals (RTLMs) have excellent shape reconfiguration capabilities,
which make them ideal for flexible electrodes, sensors, and energy devices. However, due …

Energy decomposition analysis (EDA) is an important class of methods to explore the nature
of interaction between fragments in a chemical system. It can decompose the interaction …