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Piotr de Silva and I introduce NEMO, a method for predicting the photophysics of molecules including vibrational and solvation effects by combining an ensemble approach with state-specific solvation. We simulate spectra and estimate emission and (r)ISC rates in various solvents.

The software interfaces with QChem and includes a comprehensive tutorial for those interested in trying it themselves. It can be found on shorturl.at/lIP05.

We also present an extrapolation procedure that allows the use of calculations run with one solvent to estimate results in a different solvent without running ensemble calculations again. We use this to develop an interactive visualization tool for NEMO calculations: NEMOview

Piotr de Silva (Piotr de Silva) of DTU Energy presents a contributed talk ESOR2023 (inactive) on a computational framework for automated discovery of degradation reaction mechanisms of organic redox flow battery materials. #ESOR2023

Vibrations and solvent polarity can make a big difference in the photophysics of a molecule. With the framework we developed, the calculation of photophysical properties from molecular structures is streamlined and analysis is made easy with an interactive dashboard. #compchem

Apparently, it's an achievement, so I'm bragging. According to the Elsevier database of citation indicators (doi.org/10.17632/btchx…), I am among the 2% top-cited scientists in 2022. Also, half of my colleagues are on the list, so it's not as majestic as it may sound 😅

Well, well, well!

I have an opening for a postdoc to work on TD-DFT development. Details and application: bit.ly/postdoc_DTU Application deadline: 31 Jan 2024. RT appreciated #compchem

We have several #PhD and #PostDoc positions in my group at the University of Birmingham, UK, starting April 2024! Projects involve functional organic #materials, #graphene, chemical #MachineLearning, #compchem. Details h-its.org/research/ccc/j…. Please repost!

Thrilled to announce our latest research on anion-responsive red-shifting triarylboranes has just been published in Angewandte Chemie ! doi.org/10.1002/anie.2… Congratulations, Nae and Riku! International collaboration with Leonardo Sousa and Piotr de Silva

Anion-Responsive Colorimetric and Fluorometric Red-Shift in Triarylborane Derivatives: Dual Role of Phenazaborine as Lewis Acid and Electron Donor (Youhei Takeda and co-workers) Youhei Takeda Piotr de Silva Leonardo Sousa 大阪大学 The University of Osaka #OpenAccess onlinelibrary.wiley.com/doi/10.1002/an…

PSA: I'm happy to report that my job title has just gotten shorter

Please share/repost!!! We're still looking for someone outstanding with QM & simulation or #COMPCHEM background to join our AI & Automation team as a permanent scientist at Acceleration Consortium (AC) University of Toronto in order to learn and use #MachineLearning in collaboration with Vector Institute! DM me

I'm hiring two PhD students in atomic-scale modelling of organic flow battery materials. The positions are within an EU-funded MSCA Doctoral Network PREDICTOR. Application deadline: 8 November 2024. Details at efzu.fa.em2.oraclecloud.com/hcmUI/Candidat…

New paper alert! Can a polymer be conjugated even when its units are nearly orthogonal? Poly(1,4-anthraquinone) does just that, and it's good news for batteries. advanced.onlinelibrary.wiley.com/doi/full/10.10…

It's been a while since my paper on singlet-triplet inversion. Now we have something more to say about it. Check the preprint: chemrxiv.org/engage/chemrxi…

New paper alert: Computational framework for discovery of degradation mechanisms of organic flow battery electrolytes - now published in Chemical Science pubs.rsc.org/en/content/art…

Now published in J. Mater. Chem. C as part of a themed collection on “Perspective on the technologies of OLEDs”. pubs.rsc.org/en/Content/Art…