In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

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 …

Quantum mechanical embedding methods hold the promise to transform not just the way
calculations are performed, but to significantly reduce computational costs and improve …

We present a level shift projection operator-based embedding method for systems with
periodic boundary conditions—where the “active” subsystem can be described using either …

Understanding the water splitting mechanism in photocatalysis is a rewarding goal as it will
allow producing clean fuel for a sustainable life in the future. However, identifying the …

Simulations of carbon dioxide (CO2) in water may aid in understanding the impact of its
accumulation in aquatic environments and help advance technologies for carbon capture …

Reaction barriers for molecules dissociating on metal surfaces (as relevant to
heterogeneous catalysis) are often difficult to predict accurately with density functional …

Embedded (emb-) correlated wavefunction (CW) theory enables accurate assessments of
both ground-and excited-state reaction mechanisms involved in heterogeneous catalysis …

Thinking through object-oriented ontology—and the work of architects such as Rem
Koolhaas and Zaha Hadid—to explore new concepts of the relationship between form and …

Understanding photoinduced processes in molecular crystals is central to the design of
highly emissive materials such as organic lasers and organic light-emitting diodes. The …