In the past two decades, the density matrix renormalization group (DMRG) has emerged as
an innovative new method in quantum chemistry relying on a theoretical framework very …

During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …

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

MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of
computational methods from Hartree–Fock and density functional theory to various …

Continual advancements in the development of synchrotron radiation sources have resulted
in X-ray based spectroscopic techniques capable of probing the electronic and structural …

The availability of X‐ray light sources with increased resolution and intensity has provided a
foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of …

An overview of both experimental and theoretical results in the field of resonant scattering of
tunable soft and hard x-ray radiation is presented, with a main focus on the closely related …

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

This review provides an overview of the different methods and computer codes that are used
to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the …

Metal ferrites are promising low-cost, highly-abundant metal oxides of low toxicity, which
have been explored extensively during the past three decades for catalytic, energy storage …