Series of tutorial reviews about electronic circular dichroism (ECD):
- Review on modern applications of the Exciton Chirality Method [Chirality 2022, 34, 333-363]
- Review on the use of ECD in the study of Supramolecular Systems [Chem. Soc. Rev. 2014, 43, 5211-5233]
- Review about Conformational Aspects in ECD [Chem. Soc. Rev. 2011, 40, 4603-4625]
- Review about ECD Basic Concepts and General Aspects [Chem. Soc. Rev. 2007, 36, 914-931]
- Review about ECD and CPL in thin films of π‑conjugated systems [Chem. Rev. 2020, 120, 10145−10243] ACS Editors’ Choice and back cover!
- Review about the use of ECD, VCD and OR in the absolute configurational assignment of natural products [Curr. Med. Chem. 2018, 25, 287-320]
- Tutorial on the use of ECD and related spectroscopies to study small molecules/nucleic acids interactions [Beilstein J. Org. Chem. 2018, 14, 84-105]
- Contribution to the Chirality Forum about good computational practice in TDDFT calculations of ECD spectra [Chirality 2016, 28, 466–474]. A highly cited paper!
- Book chapter on the use of Solid-State CD in the Structural Elucidation of Natural Products
[In Comprehensive Chiroptical Spectroscopy, ed. N. Berova, P. Polavarapu, K. Nakanishi, R.W. Woody, Wiley 2012]
- Review about Quantum-Mechanical Calculations of Solid-State CD spectra [Chirality 2009, 21(E1), E181-201]
- Entry for the Scholarly Community Encyclopedia on Electronic Circular Dichroism
- Papers about a series of Co2+ complexes displaying chiroptical super-spectra from UV to mid-IR, symmetry-dependent VCD enahncement, and symmetry and distance-dependent VCD enahncement [Inorg. Chem. 2018, 57, 13397-13408; J. Phys. Chem. Lett. 2019, 10, 650-654; Inorg. Chem. 2021, 60, 14116-14135]
- Paper about non-reciprocal CPL emission from thin films of a chiral π-conjugated organic molecule [Adv. Mat. 2020, 32, 2002575]
- Paper about measurement and calculation of CPL spectra of BODIPY dimers [Chem. Eur. J. 2016, 45, 16089-16098; see also the cover]
- Paper about the importance of electric/magnetic coupling in exciton-coupled BODIPYs [Angew. Chem. 2014, 53, 14952-14955]
Lectures and talks:
- Stereochemical analysis by circular dichroism spectroscopies
(10.2Mb) Lecture for GDR Chirafun days (04/2021)
- Electronic Circular Dichroism: basics, applications, computational approaches
(11.8Mb) Lecture for the short course in Chiroptical Spectroscopies given at Chirality 2016, Heidelberg
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It directly reads the output from many software packages like ORCA, Gaussian03/09/16, Turbomole, NWChem, ADF, DALTON.
SpecDis can plot up to 5 spectra in the same window, adjust banwidth and shift interactively, compare with experimental data (also quantitatively), simply estimate g-factors, calculate Boltzmann averages, export xy data or graphics, and many other features.
Release v1.71 is available.