The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

Quantum mechanics/molecular mechanics (QM/MM) methods offer a very appealing option
for the computational study of enzymatic reaction mechanisms, by separating the problem …

Characterization of the electronically polarized environment and the nuclear relaxation that
accompanies charge carriers is fundamental to charge transport in crystalline …

We formulate a new combined quantum mechanics/molecular mechanics (QM/MM) method
based on a self-consistent polarizable embedding (PE) scheme. For the description of the …

The entire ultraviolet-visible absorption spectrum of benzophenone in water is studied and
compared with the same spectrum in gas phase. Five transitions are considered, and the …

In this perspective, an overview of the recent progress in the combination of quantum
mechanical (QM) simulations of spectroscopies with classical models to include …

We analyze the performance of the polarizable density embedding (PDE) model a new
multiscale computational approach designed for prediction and rationalization of general …

In this paper we demonstrate the importance of including polarization—especially in a fully
self-consistent-field manner—when calculating excited states within linear response QM/MM …

An accurate first-principles treatment of chemical reactions for large systems remains a
significant challenge facing electronic structure theory. Hybrid models, such as quantum …