Carlos M. Jimenez-Muñoz
@michael11.bsky.social
PhD. candidate in Theoretical Chemistry at TU Darmstadt 🇩🇪 I Dipl.-Chem at Yachay Tech🇪🇨 | Pelotero ⚽️ y Calistenista 🧘 | #ChemSky
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
How to get accurate redox potentials? @michael11.bsky.social shows explicit solvent is key! #QBIC7
August 28, 2025 at 4:33 PM
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
Reposted by Carlos M. Jimenez-Muñoz
🏆 QBIC Award 2024 ist awarded to Mariusz Radoń. Congratulations 🎉🎊
August 28, 2025 at 8:59 AM
🏆 QBIC Award 2024 ist awarded to Mariusz Radoń. Congratulations 🎉🎊
Reposted by Carlos M. Jimenez-Muñoz
Day 3 of QBIC: 🏆QBIC Award Winner 2023 Prof. Anastassia Alexandrova. Congratulations 🎊 🎉
August 28, 2025 at 7:42 AM
Day 3 of QBIC: 🏆QBIC Award Winner 2023 Prof. Anastassia Alexandrova. Congratulations 🎊 🎉
Reposted by Carlos M. Jimenez-Muñoz
Day 2 of QBIC at Erwin Schrödinger Center of @humboldtuni.bsky.social now speaking Ragnar Björnesson.
August 27, 2025 at 9:33 AM
Day 2 of QBIC at Erwin Schrödinger Center of @humboldtuni.bsky.social now speaking Ragnar Björnesson.
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 !
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 !
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...
chemistry-europe.onlinelibrary.wiley.com
June 18, 2025 at 5:08 PM
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 !
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 !
Reposted by Carlos M. Jimenez-Muñoz
Reposted by Carlos M. Jimenez-Muñoz
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
doi.org/10.1002/anie...
Tutorial on GOAT: www.faccts.de/docs/orca/6....
#ORCAqc #ChemSky
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...
doi.org
February 19, 2025 at 9:24 AM
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
doi.org/10.1002/anie...
Tutorial on GOAT: www.faccts.de/docs/orca/6....
#ORCAqc #ChemSky
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
@verakrewald.bsky.social @iron-upgraded.bsky.social
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...
pubs.rsc.org
January 10, 2025 at 9:46 AM
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
@verakrewald.bsky.social @iron-upgraded.bsky.social
Reposted by Carlos M. Jimenez-Muñoz
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
🗓 Deadline: 31/01/25
📥 Application: shorturl.at/nHyAo
January 5, 2025 at 9:33 AM
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
🗓 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
Take a closer look: www.chemie.tu-darmstadt.de/iron-upgraded/
@verakrewald.bsky.social
We are happy that you can now also reach us on now BlueSky (@iron-upgraded.bsky.social) and LinkedIn (Iron, upgraded!) in addition to our Instagram account.
@verakrewald.bsky.social
@verakrewald.bsky.social
November 28, 2024 at 11:54 AM
@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
Take a closer look: www.chemie.tu-darmstadt.de/iron-upgraded/
@verakrewald.bsky.social
We are missing @verakrewald.bsky.social!!
A starter pack on the molecular theoretical quantum world.
#compchem #molphys #theochem 🧪
go.bsky.app/UGFPoE2
#compchem #molphys #theochem 🧪
go.bsky.app/UGFPoE2
November 17, 2024 at 1:40 AM
We are missing @verakrewald.bsky.social!!
Reposted by Carlos M. Jimenez-Muñoz
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.
Check out the presentation of our work at PB47, PA61, PB21 & PB57.
June 4, 2024 at 2:46 PM
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.
Check out the presentation of our work at PB47, PA61, PB21 & PB57.
Reposted by Carlos M. Jimenez-Muñoz
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
#ChemSky #ChemSci
pubs.rsc.org/en/content/a...
#compchem #theochem #inorgchem #catalysis
January 10, 2024 at 2:14 PM
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
#ChemSky #ChemSci
pubs.rsc.org/en/content/a...
#compchem #theochem #inorgchem #catalysis
Reposted by Carlos M. Jimenez-Muñoz
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...
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...
November 18, 2024 at 10:30 PM
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...
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...