Terahertz circular dichroism spectroscopy of molecular assemblies and nanostructures

WJ Choi, SH Lee, BC Park… - Journal of the American …, 2022 - ACS Publications
Chemical, physical, biological and materials engineering disciplines use a variety of
chiroptical spectroscopies to probe geometrical and optical asymmetry in molecules and …

Modelling solute–solvent interactions in VCD spectra analysis with the micro-solvation approach

C Merten - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Vibrational circular dichroism (VCD) spectroscopy has become an important part of the
(stereo-) chemists' toolbox as a reliable method for the determination of absolute …

After 50 years of vibrational circular dichroism spectroscopy: Challenges and opportunities of increasingly accurate and complex experiments and computations

J Bloino, S Jähnigen, C Merten - The Journal of Physical …, 2024 - ACS Publications
VCD research continues to thrive, driven by ongoing experimental and theoretical advances.
Modern studies deal with increasingly complex samples featuring weak intermolecular …

Pushing the boundaries of VCD spectroscopy in natural product chemistry

T Vermeyen, ANL Batista, AL Valverde… - Physical Chemistry …, 2023 - pubs.rsc.org
Vibrational circular dichroism (VCD) is one of the most powerful techniques to assess the
stereochemistry of chiral molecules in solution state. The need for quantum chemical …

Accurate and efficient prediction of vibrational circular dichroism spectra of condensed-phase systems with the generalized energy-based fragmentation method

D Zhao, K Liao, B Hong, W Li, S Li - Electronic Structure, 2023 - iopscience.iop.org
The vibrational circular dichroism (VCD) spectra could determine the molecular chirality of
condensed-phase systems, but their quantum chemistry calculations are costly. The …

Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning

T Vermeyen, A Cunha, P Bultinck… - Communications …, 2023 - nature.com
Abstract Vibrational Circular Dichroism (VCD) spectra often differ strongly from one
conformer to another, even within the same absolute configuration of a molecule. Simulated …

Molecular properties controlling chirality transfer to halide perovskite: computational insights

A Forde, AC Evans, W Nie, S Tretiak… - Journal of Materials …, 2023 - pubs.rsc.org
Interfacing chiral molecules with achiral semiconductor nanomaterials has been shown to
induce chiroptical (ie, preferential absorption of circularly polarized light) signatures. This …

Electronic circular dichroism‐circularly polarized Raman (eCP‐Raman): a new form of chiral Raman spectroscopy

G Li, M Alshalalfeh, J Kapitán, P Bouř… - Chemistry–A European …, 2022 - Wiley Online Library
This Concept article summarizes recent work on the development of a new form of chiral
Raman spectroscopy, eCP‐Raman, which combines two spectroscopies: electronic circular …

Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra

J Groß, J Kühlborn, S Pusch, C Weber, L Andernach… - Chirality, 2023 - Wiley Online Library
The determination of the absolute configuration (AC) of an organic molecule is still a
challenging task for which the combination of spectroscopic with quantum‐mechanical …

[PDF][PDF] Machine learning for vibrational circular dichroism: constructing novel and accelerating established applications

T Vermeyen - 2023 - biblio.ugent.be
Plenty of natural chemical compounds are chiral and their stereoisomers tend to interact
differently with other chiral compounds. This is of great importance in for instance medicinal …