When calculating fragment interaction energies by electronic structure methods employing
medium-sized atom-centered basis sets, it is often observed that the effect is systematically …

Aromatic-based deep eutectic solvent (DES) is a novel kind of DES that can dissolve lignin
efficiently. Density functional (DFT) calculation, molecular dynamics (MD) simulation and …

Benzene (C 6 H 6) and borazine (B 3 N 3 H 6) are isoelectronic and isostructural. With the
same number of electrons, their different electronic structures are often attributed to the polar …

In electronic structure theory, variational computing offers a valuable paradigm for the
approximation of electronic ground states. However, for historical reasons, this principle is …

This paper presents the first converged frequency-dependent HF polarizability results for
general molecules, on a set of 89 closed-shell atoms and molecules. The solver employs …

Wavelets and multiwavelets have lately been adopted in quantum chemistry to overcome
challenges presented by the two main families of basis sets: Gaussian atomic orbitals and …