Recently, we introduced a class of molecular representations for kernel-based regression
methods─ the spectrum of approximated Hamiltonian matrices (SPAHM)─ that takes …

Physics-inspired molecular representations are the cornerstone of similarity-based learning
applied to solve chemical problems. Despite their conceptual and mathematical diversity …

The superposition of atomic potentials (SAP) approach has recently been shown to be a
simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem …

In this work, we introduce a novel nuanced analysis of the chemical transformations occurs
during the automatic synthesis of phosphoryl guanidine oligonucleotides (PGOs). It was …

Recently, we introduced a class of molecular representations for kernel-based regression
methods--the spectrum of approximated Hamiltonian matrices (SPA $^\mathrm {H} $ M)--that …

A new multilevel approach is presented to the initial guess for self‐consistent field (SCF)
calculations, which combines the superposition of atomic densities (SAD) procedure and the …

For thousands of years, the human mind struggles to answer a simple question: what is the
universe made of? The majority of what composes our universe, dark matter and dark …

The well-known spatial integration schemes in molecular electronic structure theory,
immune to cusps and point singularities of some kind at atomic positions, use a set of …