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 …

The applications of multiscale quantum–classical (QM–MM) approaches have shown an
extraordinary expansion and diversification in the last couple of decades. A great proportion …

Electronic absorption spectra of proteins are primarily characterized over the ultraviolet
region (185–320 nm) of the electromagnetic spectrum. While recent studies on peptide …

Hybrid quantum mechanical–molecular mechanical (QM/MM) simulations are widely used in
studies of enzymatic catalysis. Until recently, it has been cost prohibitive to determine the …

Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and
bio-chemistry. In many applications the size of the systems involved calls for time-dependent …

Orbital optimization is crucial when using a non-Aufbau Slater determinant that involves
promotion of an electron from a (nominally) occupied molecular orbital to an unoccupied …

Post-self-consistent dispersion corrections are now the norm when applying density-
functional theory to systems where non-covalent interactions play an important role …

Herein, an Energy Decomposition Analysis (EDA) scheme extended to the framework of
QM/MM calculations in the context of electrostatic embeddings (QM/MM-EDA) including …

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 …

Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in
enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over …