Carlos M. Jimenez-Muñoz

Ligand Field Tuning of Photoreactivity: Contrasting Low‐Spin and High‐Spin Fe(III)‐Azido Complexes Why do near-identical Fe(III)-azido complexes exhibit different photoreactivity profiles? Linking spin states and key normal modes to wavelength-dependent photoreductive and photooxidative reaction p...

#CASSCF and (TD-)DFT are well-established components of #ORCA's method portfolio. Check out the new paper by Krewald et al., who use both for tuning the photoreactivity of Fe(III)-azido complexes.

doi.org/10.1002/cptc...

CASSCF in ORCA: www.faccts.de/docs/orca/6....

#ORCAqc #CompChem #QuantumChem

Adam Šrut Home Page Theoretical chemistry with focus on biological electron transfer.

New website is online!
adam-srut.github.io

Such an amazing experience to be at QBIC VII. Sharing with this group of fantastic researchers brings inspiration and renewed motivation. Grateful to be part of such a vibrant scientific community! #QBIC7

🏆 QBIC Award 2024 ist awarded to Mariusz Radoń. Congratulations 🎉🎊

Day 3 of QBIC: 🏆QBIC Award Winner 2023 Prof. Anastassia Alexandrova. Congratulations 🎊 🎉

Day 2 of QBIC at Erwin Schrödinger Center of @humboldtuni.bsky.social now speaking Ragnar Björnesson.

Electronic and Magnetic Properties of Ferrous Iron in a True Square‐Planar Molecular Environment Spin Hamiltonian parameters of an iron(II) phthalocyanine are obtained by pNMR, THz-EPR, and quantum chemical calculations. Large zero field splitting and the peculiar g-tensor pattern originate from...

New paper out from my PhD work!
We studied the ground state of a square-planar Fe(II) phthalocyanine using high level theory + spectroscopy. Near-degenerate ground state, strong SOC, lots to uncover.
Thanks to all involved & @iron-upgraded.bsky.social !

GOAT: A Global Optimization Algorithm for Molecules and Atomic Clusters In this work, we propose a new Global Optimization Algorithm (GOAT) for molecules and clusters of atoms and show how it can find the global energy minima for both systems without resorting to molecul...

The paper on ORCA 6’s Global Optimization Algorithm GOAT is finally published at Angewandte Chemie! Feel free to try Bernardo's (@bernadsz.bsky.social) algorithm to generate conformer ensembles and much more.

doi.org/10.1002/anie...

Tutorial on GOAT: www.faccts.de/docs/orca/6....

#ORCAqc #ChemSky

Magnetism of transition-metal-doped tetrel nanoclusters: multi-reference character and spin–orbit effects in Sn12TM (TM = Cr, Mn, Fe) The magnetic behavior of endohedrally transition-metal-doped tetrel clusters Sn12TM (TM = Cr, Mn, Fe) was investigated using a combined experimental and theoretical approach. Based on an improved expe...

Excited to share our new paper where we explored the magnetic properties of transition-metal-doped tin nanoclusters (Sn₁₂TM, TM = Cr, Mn, Fe) blending experiment and theory. Check it out here: pubs.rsc.org/en/content/a.... #compchem #theochem
@verakrewald.bsky.social @iron-upgraded.bsky.social

We are seeking an outstanding #PhD candidate to join our team (www.duartegroupchem.org)! If you know potential candidates interested in combining #ML and #compchem reaction modelling for catalyst design, please share this opportunity with them!
🗓 Deadline: 31/01/25
📥 Application: shorturl.at/nHyAo

@iron-upgraded.bsky.social is a collaborative research project focused on the study of iron and its versatile chemical environments!
Take a closer look: www.chemie.tu-darmstadt.de/iron-upgraded/
@verakrewald.bsky.social

We are missing @verakrewald.bsky.social!!

Enjoying the beautiful weather @ ESPA 2024 conference in Tarragona with my colleagues @michael11.bsky.social, Frederik Scherz, Niklas von Rhein, and Martin Diefenbach.

Check out the presentation of our work at PB47, PA61, PB21 & PB57.

Delighted to share this collaborative work with Uli Hintermair, Mark Muldoon, Qun Cao & Martin Diefenbach on the co-catalytic effect of water in aerobic olefin epoxidation with a O=Ru=O porphyrin catalyst

#ChemSky #ChemSci
pubs.rsc.org/en/content/a...
#compchem #theochem #inorgchem #catalysis

BREAKING: Katalin Karikó
of Szeged University and Drew Weissman of University of Pennsylvania share the 2023 #NobelPrize in Physiology or Medicine for their research that made it possible to develop mRNA vaccines that are effective against COVID-19: cen.acs.org/people/nobel...