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 …

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 …

Chiroptical spectroscopy exploring the interaction of matter with polarized light provides
many tools for molecular structure and interaction studies. Here, some recent discoveries …

This book details chiroptical spectroscopic methods: electronic circular dichroism (ECD),
optical rotatory dispersion (ORD), vibrational circular dichroism (VCD), and vibrational …

Computations of natural optical activity (OA) from first principles (ab initio) have become
indispensable in chiroptical studies of molecular systems. Calculations are used to assign …

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 …

Solvent effects on chiroptical properties and spectroscopies can be huge, and affect not only
the absolute value but the sign of molecular chiroptical responses. Therefore, the definition …

We describe the calculation of Raman spectra for periodic systems via ab initio molecular
dynamics (AIMD) utilizing the Gaussian and plane wave method in the program package …

Nucleotide conformational flexibility affects their biological functions. Although the
spectroscopy of Raman optical activity (ROA) is well suited to structural analyses in aqueous …

Vibrational circular dichroism (VCD) spectroscopy is an excellent method to determine the
secondary structure of proteins in solution. Comparison of experimental spectra with …