Konstantinos P. Zois
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costaszois.bsky.social
Konstantinos P. Zois
@costaszois.bsky.social
17 followers 13 following 4 posts
Prae Doc, Universität Wien.
Theoretical and Computational Chemistry, AG González.


ORCID: https://orcid.org/0000-0002-3833-9806
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costaszois.bsky.social
Cool!

Could we maybe use polymerisable backbones on the NHCs to do this in just two steps? 🤔

#NHC #Carbenes #Coatings
Carbene coating completely cuts corrosion on iron surfaces
A 'molecular double-sided tape' protects iron from rusting with 99.6% efficiency
www.chemistryworld.com
July 28, 2025 at 6:40 AM
costaszois.bsky.social
- Can we always trust/use the infamous HOMO-LUMO gap?
- What is the best method to gauge the electronics of NHCs?

This and other questions I tried to address just before I finished my MSc and now it’s published in ChemPhysChem!
N‐Heterocyclic Carbenes: A Benchmark Study on their Singlet–Triplet Energy Gap as a Critical Molecular Descriptor
The adiabatic singlet–triplet gap is proposed as a critical and sensitive descriptor for understanding the nature and diversity of N-heterocyclic carbenes. This approach facilitates the rationalizati....
doi.org
April 12, 2025 at 12:19 PM
costaszois.bsky.social
Happy for being invited to contribute a mini-review about #DFT on Atoms!
Surely worth reading for both experimentalists and theoriticians alike!

#DensityFunctionalTheory #ComputationalChemistry
A Critical Look at Density Functional Theory in Chemistry: Untangling Its Strengths and Weaknesses
Density functional theory (DFT) is a commonly used methodology favored by experts and non-experts alike. It is a useful tool for the investigation of atomic, molecular and surface systems, offering an...
doi.org
December 15, 2024 at 12:02 AM