Thanks to their dimensional versatility and ability to form complexes, lanthanides are
increasingly employed for the chiral sensing of biomolecules. In this work two sensing …

Peptides and proteins are naturally chiral molecular systems so that sensing their structure
and conformation with chirality-based spectral methods is an obvious and long-used …

In this tutorial review, we present some effective methodologies available for the simulation
of vibrational and vibrationally resolved electronic spectra of medium‐to‐large molecules …

Chirality, an inherent characteristic observed throughout nature, plays a pivotal role across a
wide range of scales, from subatomic to galactic, and holds significance in myriad scientific …

The aim of this paper is 2-fold. First, we want to report the extension of our virtual
multifrequency spectrometer (VMS) to anharmonic intensities for Raman optical activity …

Cyclic peptides are a promising class of compounds for next-generation antibiotics as they
may provide new ways of limiting antibiotic resistance development. Although their cyclic …

Ongoing developments of hardware and software are changing computational spectroscopy
from a strongly specialized research area to a general tool in the inventory of most …

Analytical calculation of energy derivatives with respect to nuclear coordinates
revolutionized applied molecular quantum mechanics by allowing the routine calculation of …

We report the first fully ab initio calculation of dynamical vibrational circular dichroism
spectra in the liquid phase using nuclear velocity perturbation theory (NVPT) derived …

The nuclear velocity perturbation theory (NVPT) for vibrational circular dichroism (VCD) is
derived from the exact factorization of the electron-nuclear wave function. This new …