Photochemistry is a fascinating branch of chemistry that is concerned with molecules and
light. However, the importance of simulating light‐induced processes is reflected also in …

Redox-active oxides find use in many applications, including catalysts, photovoltaic devices,
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …

We review the literature on the use of computational methods to study the reactions between
carbon dioxide and aqueous organic amines used to capture CO2 prior to storage, reuse, or …

The presence of solvent tunes many properties of a molecule, such as its ground and
excited state geometry, dipole moment, excitation energy, and absorption spectrum …

Quantum Monte Carlo (QMC) is a stochastic method that has been particularly successful for
ground-state electronic structure calculations but mostly unexplored for the computation of …

In diffusion Monte Carlo (DMC) methods, the nodes (or zeroes) of the trial wave function
dictate the magnitude of the fixed-node (FN) error. In standard DMC implementations, the …

We investigate the use of different variational principles in quantum Monte Carlo, namely,
energy and variance minimization, prompted by the interest in the robust and accurate …

We develop a quantum embedding method that enables accurate and efficient treatment of
interactions between molecules and an environment, while explicitly including many-body …

We extend our hybrid linear-method/accelerated-descent variational Monte Carlo
optimization approach to excited states and investigate its efficacy in double excitations. In …

We present a discussion of recent progress in excited‐state‐specific quantum chemistry and
quantum Monte Carlo alongside a demonstration of how a combination of methods from …