The past years since the publication of our review on subsystem density‐functional theory
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …

Time-dependent density functional theory (TD-DFT) is the most widely-used electronic
structure method for excited states, due to a favorable combination of low cost and semi …

Quantum computers hold promise to enable efficient simulations of the properties of
molecules and materials; however, at present they only permit ab initio calculations of a few …

Quantum embedding theories are promising approaches to investigate strongly correlated
electronic states of active regions of large-scale molecular or condensed systems. Notable …

Quantum computing has recently exhibited great potential in predicting chemical properties
for various applications in drug discovery, material design, and catalyst optimization …

In this work, the main properties characterizing the photochromism of hackmanites,
tugtupites, and scapolites (three aluminosilicate natural minerals) are reported and …

The projected atomic orbital (PAO) technique is presented for the construction of virtual
orbital spaces in projection-based embedding (PbE) applications. The proposed …

Reducing the complexity of quantum algorithms to treat quantum chemistry problems is
essential to demonstrate an eventual quantum advantage of noisy-intermediate scale …

Research that explores the chemistry of Earth's atmosphere is central to the current
understanding of global challenges such as climate change, stratospheric ozone depletion …

We present a three-layer hybrid quantum mechanical/quantum embedding/molecular
mechanics approach for calculating nuclear magnetic resonance (NMR) shieldings and J …