Surface-enhanced Raman scattering (SERS) has become a powerful tool in chemical,
material and life sciences, owing to its intrinsic features (ie, fingerprint recognition …

Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

Abstract π-Conjugated organic semiconductors have been explored in several
optoelectronic devices, yet their use in molecular detection as surface-enhanced Raman …

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

There has been a great interest in understanding the interactions between light and noble
metal nanoparticles ever since Michael Faraday's study of the ruby-red color of colloidal …

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 …

The enhancement mechanism due to the molecule-surface chemical coupling in surface-
enhanced Raman scattering (SERS) has been characterized using time-dependent density …

This work presents a detailed analysis of enhanced Raman scattering of the pyridine− Ag20
model system using time-dependent density functional theory. A consistent treatment of both …

In this work, we present the first calculation of the resonance Raman scattering (RRS)
spectrum of rhodamine 6G (R6G) which is a prototype molecule in surface-enhanced …

In this review some advanced aspects of the theoretical methods for the calculation of
transition metal optical spectra with ab initio methods are discussed. Density functional …