Daniel Reta

Very proud of Lisa after her first PhD talk at the @dipcehu.bsky.social within the @theochemehu.bsky.social seminar series.
#epr #radicals #chemsky #compchem

GitHub - DoNOF/DoNOFsw: Donostia Natural Orbital Functional Software Donostia Natural Orbital Functional Software. Contribute to DoNOF/DoNOFsw development by creating an account on GitHub.

DoNOF 2.0 is out!

Drastically more efficient than DoNOF1.0 !!!
Open-source, NOFT calculations on molecules (energy, geom-opt ...); strong-correlation friendly!

paper: doi.org/10.1063/5.03...
code: github.com/DoNOF/DoNOFsw
documentation: donof-documentation.readthedocs.io/en/latest/in...

#compchem

First cavity change for Lisa, and nothing broke! 🥳
#epr

📣 we are offering a paid DIPC summer internship to work in our lab on C-H activation using organic radicals

👇 More Info below

www.danielreta.com/dipc-summer-...

#chemsky #organicchemistry #epr

I'm currently advertising a two year PDRA position in simulating actinide X-ray spectra at @manchester.ac.uk. Feel free to DM or email me if you have any questions about this position.
www.jobs.manchester.ac.uk/Job/JobDetai...

Including Environmental Effects in Simulation of Actinide X-ray Spectroscopy at The University of Manchester on FindAPhD.com PhD Project - Including Environmental Effects in Simulation of Actinide X-ray Spectroscopy at The University of Manchester, listed on FindAPhD.com

New fully-funded PhD position in my group on simulation of X-ray spectroscopy of actinide systems: www.findaphd.com/phds/project...

As usual, forgot to add #compchem #organicradicals #epr

📣 we are hiring!

We are looking for candidates for a fully funded PhD position at EHU to study organic radicals and charge-to-spin conversion mechanisms using computational chemistry methods @ec.europa.eu
👩‍🔬🧑‍🔬

📅 Deadline: April 17

👇 Details below, please RT

www.danielreta.com/phd-computat...

Ab initio electronic structure calculations of lanthanide single-molecule magnets; a practical guide Research into single-molecule magnetism lies at the nexus of challenging synthetic chemistry, spin physics and ab initio quantum chemistry. There are no “one-size-fits-all” textbooks and as such it ca...

Whether you're starting out in a theory project on molecular magnetism, or a synthetic chemist curious about how the magic happens, check out my new tutorial review: pubs.rsc.org/en/content/a... @rsc.org @scienceanu.bsky.social @uomresearchit.bsky.social

[FSE Bicentenary PhD] Controlling magnetic relaxation times in rare earth single-molecule magnets and qubits at The University of Manchester on FindAPhD.com PhD Project - [FSE Bicentenary PhD] Controlling magnetic relaxation times in rare earth single-molecule magnets and qubits at The University of Manchester, listed on FindAPhD.com

We are hiring PhD students in very different research areas! Please see two adverts below, and note that the second position is restricted to UK students only. Please re-post; interested candidates please contact me by email:
www.findaphd.com/phds/project...

www.findaphd.com/phds/project...

Visit the Quantum Mile: a journey through quantum physics research in Donostia

Check out some of the amazing Science being done in Donostia!

dipc.ehu.eus/en/whats-new...

As part of outreach activities derived from the opening of the new Quantum Computer in Donostia, here is a cool virtual tour by the "Quantum Mile", featuring our lab!!
Check it out in Faculty of Chemistry -> Molecular Magnetism
millacuantica.smartmap.emovere.eu

Today I attended the opening of the new #IBM Quantum System 2 in Donostia, sitting merely a hundred meters from our lab.
Amazing commitment to science from the Basque government and research institutes here at the Basque Country. Proud to belong to this network
#Ikerbasque
@dipcehu.bsky.social

We are looking for postdoctoral candidates in the areas of organic electronics, operando spectroscopy in catalysis, advanced EPR. CV and cover letter to slageren@ipc.uni-stuttgart.de, stating what complementary expertise you bring and why our group interests you.

Slightly disappointed after a week measuring cw ENDOR with not much to show for it. Still, it was great working with Vincent Maurel and getting to visit Grenoble. Hopefully more to come. #epr

📣 @xabierjota.bsky.social and I are looking for candidates for a fully funded PhD position at UPV / EHU to study intrinsically disordered proteins using molecular simulations and computational chemistry calculations
👩‍🔬🧑‍🔬

📅 Deadline: October 1st

👇 Details below, please RT

Very proud of Javi, who presented his work as a summer intern at the @dipcehu.bsky.social, on nitroaromatics radical formation and their use to unlock novel chemical transformations. More to come soon!
#chemsky #organicradicals #epr

Poster available online here zenodo.org/records/1580...

DIPC Activity Report 2024 is available online We are glad to announce that DIPC Activity Report 2024 is now available for download. Its pages summarize our vision and commitment with excellence science as a basis for long-term social and economic...

We are glad to announce that DIPC Activity Report 2024 is now available for download. Its pages summarize our vision and commitment with excellence science as a basis for long-term social and economic progress

tinyurl.com/5e4k9bxa

Presenting our work on the generation of nitroaromatic radicals and their novel reactivity at @rseq.bsky.social
#chemsky #compchem #epr

Soft magnetic hysteresis in a dysprosium amide–alkene complex up to 100 kelvin - Nature A dysprosium amide–alkene complex shows soft magnetic hysteresis loops up to 100 kelvin, arising from the high charge density of the amide ligands and the structural role of the pendant alkene.

Delighted to announce the publication of our work in @nature.com, in collaboration with @nfchilton.bsky.social's group, on a dysprosium compound with magnetic memory at 100 Kelvin. Congrats to all authors inc. @gemmagransbury.bsky.social, @jeffjefftyjeff.bsky.social
www.nature.com/articles/s41...

Ideien kimika. Unibertso kimikoaren azken muga Kimika Fakultatearen 50. urteurrena dela eta, 50 urte kimika zabaltzen zikloa antolatu da, bertan Kimika Fakultateko kideek Fakultatean garatzen diren hainbat gairen inguruan arituko dira, publiko oro

Bihar, ez ezazu galdu Jesus Ugaldearen hitzaldia

2025 ekainak 10 • 19:00
Ernest Lluch K.E. Donostia-San Sebastián

@dipcehu.bsky.social

www.donostiakultura.eus/eu/agenda/id...

Radical Formation by Direct Single Electron Transfer between Nitrobenzene and Anionic Organo Bases The presence of unpaired electrons, i.e., radicals, equips organic molecules with unique magnetic and reactivity properties. However, due to the reactive nature of radicals and the nontrivial chemistry required for their preparation, strict structural and electronic limitations are imposed on the available systems, limiting their potential applications. Thus, developing mechanisms that enable facile radical formation in simple reaction conditions, employing available and inexpensive reactants and applicable to general types of molecules, holds the key to capitalize on the extraordinary properties that radicals have to offer. Here, combining electron paramagnetic resonance spectroscopy and ab initio calculations, we uncover an unprecedented single electron transfer from multiple anionic organic bases (B–X+) to nitrobenzene [1], leading to the formation of stable nitrobenzenide radical ion-pair [1•–][X+] (X = Li, Na, K) and transient oxidized, radical bases B•. Our results establish nitroarenes as versatile radical precursors, providing a broadly applicable protocol for generating heteroatom-centered radicals and enabling radical transformations under mild conditions from inexpensive and readily available starting materials. Finally, we propose the [1]–[B–X+] couple as an unexplored platform with the potential to advance the field of frustrated radical pairs.

Our first paper from the #RadicalProtON @erc.europa.eu project is out!
Turns out nitrobenzene is easily reduced by a host of anionic organo bases, unlocking nitroaromatics as potential radicals and yielding valuable radical bases in the process.
#epr #compchem #chemsky
pubs.acs.org/doi/10.1021/...

Synthesis, characterization and reactivity of a series of alkaline earth and rare earth iminophosphoranomethanide complexes Communications Chemistry, Published online: 05 June 2025; doi:10.1038/s42004-025-01572-5Iminophosphoranomethanide ligands have been used to stabilize metal complexes, but their application as alkyl precursors in deprotonation reactions remains unexplored. Here, the authors prepare and characterize bis- and tris- methanide alkaline and rare earth complexes through protonolysis between dibenzyl metal precursors and the CH2(SiMe3)P(Ph)2 = NSiMe3 proligand or salt elimination reactions, and show that rare earth methanides can be used as synthetic precursors for the preparation of solvent-free complexes.

Just out: Synthesis, characterization and reactivity of a series of alkaline earth and rare earth iminophosphoranomethanide complexes

Synthesis, characterization and reactivity of a series of alkaline earth and rare earth iminophosphoranomethanide complexes - Communications Chemistry Iminophosphoranomethanide ligands have been used to stabilize metal complexes, but their application as alkyl precursors in deprotonation reactions remains unexplored. Here, the authors prepare and ch...

Check out our latest group paper in collaboration with @danireta.bsky.social, now out in @commschem.nature.com. A lot of hard work to put this together, a great collaborative effort! #chemsky www.nature.com/articles/s42...

Zorionak Kimika Fakultateari 50 urteko ibilbide bikainagatik!!! 🎂🎂🎂🎂

tinyurl.com/22dm3p59

@upvehu.bsky.social

Still no news from @acs.org. in the meantime, my paper has been stuck between accepted and published for over a month. Unbelievable

Hi Dagmar, yes, that's the agreement

It is insane! Well, they simply said that they need to revisit some details in the agreement, with no specific dates for when that will be done. The thing is that my University signed the agreement in March! Maybe @acs.org has anything to say?

I just got a paper accepted in a @acs.org journal as part of my @erc.europa.eu Starting Grant. My University @upvehu.bsky.social has an agreement with ACS, so I do not have to pay for the APCs. Turns out that ACS refuse to validate the agreement and won't publish my work. Great #OpenAccess policy