The solar‐energy‐driven photoreduction of CO2 has recently emerged as a promising
approach to directly transform CO2 into valuable energy sources under mild conditions. As a …

Utilization of renewable energies for catalytically generating value-added chemicals is
highly desirable in this era of rising energy demands and climate change impacts. Artificial …

We review the GPAW open-source Python package for electronic structure calculations.
GPAW is based on the projector-augmented wave method and can solve the self-consistent …

Water is one of the most important, yet least understood, liquids in nature. Many anomalous
properties of liquid water originate from its well-connected hydrogen bond network 1 …

Due to its use of green and renewable energy and negligible bacterial resistance,
photocatalytic bacterial inactivation is to be considered a promising sterilization process …

It is well known that the solvent plays a critical role in ultrafast electron-transfer reactions.
However, solvent reorganization occurs on multiple length scales, and selectively …

Light-driven molecular reactions are dictated by the excited state potential energy
landscape, depending critically on the location of conical intersections and intersystem …

The non-equilibrium dynamics of electrons and nuclei govern the function of photoactive
materials. Disentangling these dynamics remains a critical goal for understanding …

Light-driven chemical transformations provide a compelling approach to understanding
chemical reactivity with the potential to use this understanding to advance solar energy and …

Fundamental studies of chemical reactions often consider the molecular dynamics along a
reaction coordinate using a calculated or suggested potential energy surface,,,–. But fully …