Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

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

Quantum-classical hybrid algorithms are emerging as promising candidates for near-term
practical applications of quantum information processors in a wide variety of fields ranging …

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 …

Rhodium (Rh) acylnitrene complexes are widely implicated in catalytic C–H amidation
reactions but have eluded isolation and structural characterization. To overcome this …

INTRODUCTION Photoenzymes are rare biocatalysts driven by absorption of a photon at
each catalytic cycle; they inspire development of artificial photoenzymes with valuable …

Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …

One of the key challenges of quantum-chemical multi-configuration methods is the necessity
to manually select orbitals for the active space. This selection requires both expertise and …

Numerous reports claim that quantum advantage, which should emerge as a direct
consequence of the advent of quantum computers, will herald a new era of chemical …