This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

Surface-enhanced Raman spectroscopy (SERS) is a powerful analytical technique, which
allows quantitative detection of chemical species with molecular specificity and single …

We present an introduction to surface-enhanced Raman scattering (SERS) which reviews
the basic experimental facts and the essential features of the mechanisms which have been …

An effective time-dependent (TD) approach to compute vibrationally resolved optical spectra
from first principles is presented for the computation of one-photon electronic spectra …

Raman spectroscopy is a versatile tool for acquiring molecular structure information. The
incorporation of plasmonic fields has significantly enhanced the sensitivity and resolution of …

This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …

The ab initio multiple spawning (AIMS) method is a time-dependent formulation of quantum
chemistry, whereby the nuclear dynamics and electronic structure problems are solved …

This critical review highlights recent advances in using electronic structure methods to study
surface-enhanced Raman scattering. Examples showing how electronic structure methods …

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 …

A time-dependent formulation of two-photon spectroscopy is employed to show that
selectivity of reactivity can be achieved via coherent two-photon processes. The problem of …