Theoretical approaches to the calculation of Raman optical activity spectra
In this article, we will give a brief account of the different approaches that have been
presented in the literature for calculating Raman optical activity (ROA) spectra by ab initio …
presented in the literature for calculating Raman optical activity (ROA) spectra by ab initio …
First-principles approach to vibrational spectroscopy of biomolecules
Vibrational spectroscopy of biomolecules like enzymes, nucleic acids, carbohydrates, lipids,
and their components, is in most cases the vibrational spectroscopy of large molecules in …
and their components, is in most cases the vibrational spectroscopy of large molecules in …
Explicit versus implicit solvent modeling of Raman optical activity spectra
Raman and Raman optical activity (ROA) spectra of molecules reflect not only molecular
structure and conformation but also the dynamics and interactions with the solvent. For …
structure and conformation but also the dynamics and interactions with the solvent. For …
Raman optical activity: An incisive probe of molecular chirality and biomolecular structure
LD Barron, F Zhu, L Hecht, GE Tranter… - Journal of molecular …, 2007 - Elsevier
The theory, instrumentation and applications of Raman optical activity (ROA), which
measures vibrational optical activity by means of a small difference in the intensity of Raman …
measures vibrational optical activity by means of a small difference in the intensity of Raman …
Theoretical Raman optical activity study of the β domain of rat metallothionein
We present the calculated vibrational Raman optical activity (ROA) spectrum of the β domain
of rat metallothionein, which is the by far largest molecule for which full ab initio ROA …
of rat metallothionein, which is the by far largest molecule for which full ab initio ROA …
Polarizable embedding approach for the analytical calculation of Raman and Raman optical activity spectra of solvated systems
We present an analytical formulation and implementation of Raman and Raman Optical
Activity (ROA) spectra within a three-layer fully polarizable Quantum Mechanical …
Activity (ROA) spectra within a three-layer fully polarizable Quantum Mechanical …
Determination of absolute configuration and conformation of a cyclic dipeptide by NMR and chiral spectroscopic methods
X Li, KH Hopmann, J Hudecova… - The Journal of …, 2013 - ACS Publications
Increasing precision of contemporary computational methods makes spectroscopies such as
vibrational (VCD) and electronic (ECD) circular dichroism attractive for determination of …
vibrational (VCD) and electronic (ECD) circular dichroism attractive for determination of …
Basis set and density functional dependence of vibrational Raman optical activity calculations
We present an extensive investigation of the dependence of the scattering intensity
difference of right and left circularly polarized light observed in vibrational Raman optical …
difference of right and left circularly polarized light observed in vibrational Raman optical …
Demonstration of the ring conformation in polyproline by the Raman optical activity
J Kapitán, V Baumruk, P Bouř - Journal of the American Chemical …, 2006 - ACS Publications
Raman and Raman optical activity (ROA) spectra of poly-l-proline were recorded in a wide
frequency range and analyzed with respect to the proline side chain conformation. The …
frequency range and analyzed with respect to the proline side chain conformation. The …
Surface enhanced Raman optical activity of molecules on orientationally averaged substrates: theory of electromagnetic effects
We present a model for electromagnetic enhancements in surface enhanced Raman optical
activity (SEROA) spectroscopy. The model extends previous treatments of SEROA to …
activity (SEROA) spectroscopy. The model extends previous treatments of SEROA to …