Metal halide perovskite (MHP) is a promising next generation energy material for various
applications, such as solar cells, light emitting diodes, lasers, sensors, and transistors. MHPs …

Perovskite solar cells (PSCs) are a promising third‐generation photovoltaic (PV) technology
developed rapidly in recent years. Further improvement of their power conversion efficiency …

Molecular asymmetry occurs at all scales in nature, spanning organic to inorganic
frameworks with consequences of high significance. For this reason, asymmetric organic …

Predicting the formability of perovskite structure for hybrid organic–inorganic perovskites
(HOIPs) is a prominent challenge in the search for the required materials from a huge search …

Perovskite solar cells (PSCs) have become a hot spot in the field of photovoltaic research in
recent years due to their low fabrication costs and rising efficiencies. However, the …

With its unique advantages in artificial intelligence, data analysis, interpolation and
numerical extrapolation, etc. ML has recently been quickly developed for the discovery of …

In this work, we present ænet-PyTorch, a PyTorch-based implementation for training artificial
neural network-based machine learning interatomic potentials. Developed as an extension …

Sampling the conformational space of monosaccharides using the first-principles methods is
important and as a database of local minima provides a solid base for interpreting …

Nonadiabatic (NA) molecular dynamics (MD) goes beyond the adiabatic Born–
Oppenheimer approximation to account for transitions between electronic states. Such …

The quality and property control of nanomaterials are center themes to guarantee and
promote their applications. Different synthesis methods and reaction parameters are control …