Q-Chem

QC-PBC was recently used to model electrochemical reactions at solid-liquid interfaces!

In this recent preprint, developers introduce a numerical method for grand canonical density functional theory (DFT) for periodic systems in QC-PBC and then use their implementation, along with their implicit solvent modeling implementation, to model corrosion at silver surfaces.

Read their preprint here: https://arxiv.org/html/2508.15705v3
Pre-order Q-Chem 7 here: http://q-chem.com/purchase/

Coming in Q-Chem 7: More accurate stochastic RI-CCSD via tensor hypercontraction!

Stochastic RI provides significant speedup to coupled cluster calculations—for example, it reduces the scaling of CC2 from O(N^5) to O(N^3)—but stochastic noise can cause significant errors in energy derivatives. Q-Chem developers recently combined their existing sRI framework in Q-Chem with tensor hypercontraction (THC) to reduce the error. The new approach can be applied to calculations of excited-state energies and nonadiabatic dynamics simulations.

Read the preprint from developers here: https://arxiv.org/html/2509.06460v1
Preorder Q-Chem 7: http://q-chem.com/purchase/