Electrochemical and photoelectrochemical CO2 reduction technologies offer the promise of
zero-carbon-emission renewable fuels needed for heavy-duty transportation. However, the …

Modeling properties of chemical species and chemical reactions requires usually the
quantum-mechanical level of description. Approximated methods to solve the electronic …

This review discusses the current state of the art of theoretical descriptions, and
computational treatments, of nonadiabatic processes; reviews how the field got to this point; …

Conspectus Ab initio modeling of matter has become a pillar of chemical research: with ever-
increasing computational power, simulations can be used to accurately predict, for example …

Quantum chemistry has become an invaluable tool for studying the electronic excitation
phenomena underlying many important chemical, biological, and technological processes …

Calculations of the electronic structure of solids began decades ago, but only recently have
solid-state quantum techniques become sufficiently reliable that their application is nearly as …

The frozen-density embedding (FDE) scheme [Wesolowski and Warshel, J. Phys. Chem. 97,
8050 (1993)] relies on the use of approximations for the kinetic-energy component v T [ρ 1, ρ …

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 …

Spectroscopy forms the bridge between theory and experiment in the analysis of structure,
properties, and reactivity of functional molecules and molecular aggregates. Our knowledge …

Partial ytterbium f-orbital occupancy (ie, intermediate valence) and open-shell singlet
formation are established for a variety of bipyridine and diazabutadiene adducts with …