Rino Pescitelli

Quantum Chemistry Calculations of Circularly Polarized Luminescence (CPL): From Spectral Modeling to Molecular Design Circularly polarized luminescence (CPL)─the emission of circularly polarized light from luminescent chiral nonracemic matter─has garnered unprecedented attention in the past decade. Once a niche technique used for the characterization of excited states, CPL has evolved to a powerful and widespread tool for developing functional materials with multiple applications. The development of novel CPL emitters is costly and time-consuming because the key CPL quantities (dissymmetry factor, glum, and CPL brightness, BCPL) often elude simple structure-to-property relationships based on existing knowledge. Today, research in the field is aided by quantum chemistry calculations which offer insight into CPL properties and serve as a predictive tool for the rational design of efficient CPL-active materials. The present review is divided into three sections: (1) a comprehensive presentation of the theoretical foundation of CPL calculations, electronic structure description, environment effects, vibronic modulation, band shape broadening, and aggregate simulation; (2) an extensive literature survey, organized according to a structural criterion; and (3) a critical reassessment of literature data, accompanied by a statistical analysis, aimed at offering the best practices for accurate CPL calculations and identifying the key structural and electronic features that enable the simulation-guided design of novel CPL emitters.

our Chem. Rev. on QM calculations of circularly polarized luminescence (CPL) is finally out with page numbers pubs.acs.org/doi/full/10.... #chemsky

A Family of Cobalt(II) Complexes Exhibiting Record Dissymmetry Factors in Vibrational Circular Dichroism Cobalt-powered VCD boost! A new family of heteroleptic CoII complexes exhibits vibrational circular dichroism (VCD) spectra with exceptional intensity and record dissymmetry values up to g = 5.4 × 10...

VCD (vibrational circular dichroism) is a powerful technique but with low signal intensity... unless Co(II) decides to join the party! onlinelibrary.wiley.com/doi/10.1002/... #Chemsky

RETRACTED: The effect of enantiomers of thalidomide on colon cells-Raman spectroscopy studies This article has been retracted: please see Elsevier Policy on Article Withdrawal (https://www.elsevier.com/about/policies/article-withdrawal).This ar…

finally retracted www.sciencedirect.com/science/arti... @retractionwatch.com #chemsky 🧪 this is instead our paper confuting the retracted one onlinelibrary.wiley.com/doi/10.1002/... with @gianluigialbano.bsky.social

#Chemsky

Quantum Chemistry Calculations of Circularly Polarized Luminescence (CPL): From Spectral Modeling to Molecular Design Circularly polarized luminescence (CPL)─the emission of circularly polarized light from luminescent chiral nonracemic matter─has garnered unprecedented attention in the past decade. Once a niche techn...

re-posting to #Chemsky: proud to announce that our review on quantum-mechanical CPL calculations just appeared on Chemical Reviews, and it's open access pubs.acs.org/doi/10.1021/...

Quantum Chemistry Calculations of Circularly Polarized Luminescence (CPL): From Spectral Modeling to Molecular Design Circularly polarized luminescence (CPL)─the emission of circularly polarized light from luminescent chiral nonracemic matter─has garnered unprecedented attention in the past decade. Once a niche techn...

proud to announce that our review on quantum-mechanical CPL calculations just appeared on Chemical Reviews, and it's open access pubs.acs.org/doi/10.1021/... 🧪⚗️

All Wiley journals are down 🧪⚗️

Hold on, everyone! A new chiroptical spectroscopy has been discovered and nobody told me? link.springer.com/article/10.1... #Chemsky

😀

my last attempt to restore a relationship with Elsevier @elsevierps.bsky.social I don't expect they will reply, though. #researchintegrity @pubpeer.com #chemsky 🧪

May Two Enantiomers Have Different Raman Spectra? May two enantiomers have different Raman spectra? Of course, no! despite what was claimed in a recent publication (Kopec et al., Spectrochim. Acta A 341 (2025):126423). In keeping with the theoretica...

our paper rebutting claim that Raman can distinguish enantiomers is finally out onlinelibrary.wiley.com/doi/10.1002/... Never accepted by Spectrochimica Acta A despite 2 positive reviews, withdrawn after 2 months... while the flawed paper is still on their website #chemsky #researchintegrity 🧪

second refused review for an Elsevier journal in two days #chemsky #researchintegrity 🧪and ongoing

keeping declining *any* invitation as referee, author, special issue editor from @elsevierps.bsky.social #researchintegrity #chemsky 🧪

fighting with ACS @pubs.acs.org and Italian CRUI about open access contract... do you know what a "primary author" is? is it legit that the CARE CRUI contract only applies to the "submitting corresponding author" and not to other corresponding authors? #chemsky 🧪

I still get messages from SSRN that our preprint is among the top downloads, while the paper has been withdrawn 😂 good job @elsevierconnect.bsky.social

2 months after submission, 1 month after receving 2 acceptance recommendations, our commentary on Spectrochimica Acta A (papers.ssrn.com/sol3/papers....) was still held by the editor with no reason, so we withdrew it. I will post the whole story soon... #ChemSky #ResearchIntegrity 🧪

while our commentary to the infamous paper is still stuck at the editor after 2 months with no reason, the preprint has become a top download :D papers.ssrn.com/sol3/papers.... #ChemSky #researchintegrity @pubpeer.com

didn't know that! I will surely look for this story

from what I learned from this experience, only a convinced editor can force a retraction. sorry, not only convinced, but also fair and ethical and transparent and many other things which don't apply here

that's funny, pubpeer finds my institutional mail has an invalid domain 😂

thanks for the suggestion. I will subscribe PubPeer and post the whole story there

what is fbs, sorry?

yes I have, but apparently was not enough. I quoted it in my first post on that paper on #bluesky papers.ssrn.com/sol3/papers....

3 months after publication the paper claiming that Raman can distinguish enantiomers is still there www.sciencedirect.com/science/arti... while our commentary is stuck in the editorial offices of @elsevierconnect.bsky.social Such a transparency and fairness! #ChemSky #researchintegrity

that's what I miss!!

or this one? "If an editor has convincing evidence that a retraction is required, they should not delay retraction simply
because the authors are not cooperative." @elsevierconnect.bsky.social 🧪#chemsky

... this one? "Publications should be retracted as soon as possible after the editor is convinced that the publication is
seriously flawed" @elsevierconnect.bsky.social #chemsky 🧪

1- In our struggle to get our commentary (on the paper about enantiomer-discriminating Raman❗) published (45 days-and not yet), one editor from @elsevierconnect.bsky.social
recalled they "need to follow the COPE guidelines". doi.org/10.24318/cop... #chemsky 🧪 What about ...

ins't it called carbon dioxide + water? :D

😀🛟