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

Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …

This review highlights recent developments and future perspectives in carbon dioxide usage
for the sustainable production of energy and chemicals and to reduce global warming. We …

The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …

Discoveries in quantum materials, which are characterized by the strongly quantum-
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …

Electrons are the workhorses of solar energy conversion. Conversion of the energy of light to
electricity in photovoltaics, or to energy-rich molecules (solar fuel) through photocatalytic …

Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …

The algebraic diagrammatic construction (ADC) scheme for the polarization propagator
provides a series of ab initio methods for the calculation of excited states based on …