THANK YOU EVERYONE for this incredible week, the wonderful talks, the discussions, and the rest. We wish you a good trip back, and we hope we will see each other next year in Cartagena for #Chitel2025!

Two in a row! During these two last weeks, I have been showcasing my work in the #ECOBAT project at LCT UNamur . First, a talk at the Chitel 2024 • Namur 🇧🇪 on the calculation of #redox potential nitroxides, accounting for the electrolyte environment.

Then, I flew to Dublin, Ireland 🍀, for the 9th 10th EuChemS Chemistry Congress, where I presented another work on the prediction of #SEI chemistry at calcium interfaces :)

Visiting Ville de Namur, the sight of construction ⛏ reminded us at EuroCC@Belgium to keep our eyes 👀on the goal. Our quarterly meeting reinforced this mission. What about you? How do you stay focused on your path? #teammeeting #strategy

We are ready to kick of VOA8 (voaconference) with the welcome reception at Bermuda Lounge. Zemos als also waiting for us tomorrow morning!

Check out the article of our lab member Noah, based on its Master Thesis work! In this work, the linear and nonlinear optical properties of a multi-state, multi-functional dyad have been explored computationally! ceci_hpc Pierre Beaujean Tárcius N. Ramos 👉 …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/cp…

Day 3: Marc de Weirgifosse @UCLouvain_be opens the first morning session with a talk about simplified TDDFT. Enjoy!

Our XsTD-DFT contribution to #DFT2024

Fresh from the oven! My latest publication, on the prediction of #redox potentials in electrolytes (applied to #nitroxides), just got accepted. It paves the way toward the description of #batteries🔋 at the #QM level, the subject of my post-doc. Check out sciencedirect.com/science/articl…

For this publication, I tried as much as possible to use the #opendata principles. In particular, the data are available on Zenodo (dx.doi.org/10.5281/zenodo…), and my analysis scripts are provided on GitHub (github.com/pierre-24/publ…).

Since two years, I'm a #postdoc in the #ECOBATproject (located at LCT UNamur), which aims at designing improved #batteries🔋 for the future, using different s-block elements. Check out my interview about my work at eos-ecobat.eu/interview-with… ! #QuantumChemistry #Simulation

Dear CHITEL2024 attendees, I want to remind you to submit your papers for the Theoretical Chemistry Accounts proceedings (link.springer.com/journal/214). Articles will follow the regular peer-review procedures and will be published online in a citable form as soon as they are ready.

Check out our new contribution with the XsTD-DFT method using range-separated hybrid functionals and its first application on very large systems including PYP. Yes, you need an all-atom methodology to correctly reproduce 1PA and CD spectra of PYP! pubs.acs.org/doi/10.1021/ac…

Mixing DFT results with a quantum circuit? Olarte et al. retrieved the UV-visible vibronic absorption spectra of phenol and phenolate by combining (TD)DFT calculations with Doktorov’s quantum algorithm. #QuantumAlgorithm #QuantumChemistry LCT UNamur pubs.acs.org/doi/full/10.10…

Congratulations to Marilù Grace Maraldi, my PhD student who was awarded the best oral presentation at the doctoral school EDT CHIM at UNamur

Followed by great discussions with B. Champagne (LCT UNamur), V. Rodriguez, C. Copéret Copéret Group / @coperetgroup.bsky.social, T. Parac-Vogt Tatjana Parac-Vogt (KU Leuven) and V. Liégeois UNamur.

Check the latest work of my colleague Prof. B. Champagne LCT UNamur just published in ChemPhysChem: "Unveiling the Reaction Mechanism of Diels-Alder Cycloadditions between 2,5-Dimethylfuran and Ethylene Derivatives Using Topological Tools": …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/cp….

Congrats Thu-Hong (and Chardon Aurélien, Luca Fusaro, Nikolay Tumanov, Tárcius N. Ramos, @cdsunamur, LCT UNamur) for this fundamental work on chirality in Boron-Chem-Research. Lewis acid-base pairs are controlling rotation speed at C-B bond (Angewandte Chemie): onlinelibrary.wiley.com/doi/10.1002/an….

Today presenting at our Quantum Horizons joint seminars between UNamur’s LCT and UCLouvain’s TCG about the RespA approach and Natural Response Orbitals see doi.org/10.1021/acs.jc…

We have the pleasure to highlight the work of Pierre Beaujean on the understanding of chemical processes during charge/discharge cycle, including the formation of the SEI, in #batteries! This work goes on the series in the #ecobat project! Check it out 👉 pubs.acs.org/doi/10.1021/ac…