Nanoscale structures, including molecules, supramolecules, polymers, functionalized
surfaces, and crystalline/amorphous solids, can commute between two or more forms …

Quantum chemistry has become an invaluable tool for studying the electronic excitation
phenomena underlying many important chemical, biological, and technological processes …

We present theory and implementation of an advanced quantum mechanics/molecular
mechanics (QM/MM) approach using a fully self-consistent polarizable embedding (PE) …

A fully polarizable implementation of the hybrid quantum mechanics/molecular mechanics
approach is presented, where the classical environment is described through the AMOEBA …

We present a combined quantum mechanics and molecular mechanics (QM/MM) method to
study electronic energy transfer (EET) in condensed phases. The method introduces a …

The first hyperpolarizability (β) of representative push–pull π-conjugated compounds has
been calculated at several levels of approximation to assess the effects of electron …

Hyper-Rayleigh scattering (HRS) experiments and quantum chemical calculations are
combined to investigate the second-order nonlinear optical responses of a series of …

The field of nonlinear optics continues to evolve and impact many fields and particularly has
promising applications in the biomedical field. Furthermore, a major application, all-optical …

We present the implementation of a Born–Oppenheimer (BO) hybrid quantum
mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) strategy using density …

We review the theory related to the calculation of electric and magnetic molecular properties
through polarizable embedding. In particular, we derive the expressions for the response …