Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …

Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …

The development of nonlinear optical (NLO) materials has been driven by a multitude of
important technological applications that can be realized if suitable materials are available …

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

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 …

Classical atomistic simulations, also known as molecular mechanics simulations, use simple
potential-energy functions to model molecular systems at the atomic level. In this …

Ground‐state molecular vibrations can be hybridized through strong coupling with the
vacuum field of a cavity optical mode in the infrared region, leading to the formation of two …

Numerous linear and non-linear spectroscopic techniques have been developed to
elucidate structural and functional information of complex systems ranging from natural …

A protocol to generate parameters for the AMOEBA polarizable force field for small organic
molecules has been established, and polarizable atomic ty** utility, Poltype, which fully …

Weak intermolecular forces like dipolar interactions and hydrogen-bonding lead to a variety
of different packing arrangements of molecules in crystals and self-assemblies. Such …