P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

One of the most promising suggested applications of quantum computing is solving
classically intractable chemistry problems. This may help to answer unresolved questions …

Molecular dynamics (MD) simulations allow insights into complex processes, but accurate
MD simulations require costly quantum-mechanical calculations. For larger systems, efficient …

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

This paper introduces a new model to learn graph neural networks equivariant to rotations,
translations, reflections and permutations called E (n)-Equivariant Graph Neural Networks …

Recently, an intriguing all-carboatomic ring, cyclo [18] carbon, was observed in the
condensed phase for the first time, and it quickly attracted widespread attention. In this …

PSI4 is a free and open-source ab initio electronic structure program providing
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …

The simulation of fermionic systems is among the most anticipated applications of quantum
computing. We performed several quantum simulations of chemistry with up to one dozen …

The Basis Set Exchange (BSE) has been a prominent fixture in the quantum chemistry
community. First publicly available in 2007, it is recognized by both users and basis set …

Tin-lead halide perovskites with a bandgap near 1.2 electron-volt hold great promise for thin-
film photovoltaics. However, the film quality of solution-processed Sn-Pb perovskites is …