Leticia González
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letigonzalez.bsky.social
Leticia González
@letigonzalez.bsky.social
1.8K followers 180 following 79 posts
🇪🇸
Chemist • Professor at University of Vienna • Theoretical chemistry, quantum chemistry, excited-state dynamics •
Home of SHARC 🦈
Senior Editor of ACS Central Science •
Board of Directors, Cluster of Excellence MECS ☀️
She/her/wife/Mom of 2
Posts Replies Media Videos
Reposted by Leticia González
rsc.org
Do you want to learn about the life of Walter Kohn, Nobel prize-winning chemist and physicist? Join us for our webinar focused around a newly published biography that delves into Kohn’s extraordinary journey – author Sir David Clary will join us live.

Register: https://rsc.li/3LwkwbX #ChemSky
Join us for our Chemistry World webinar delving into the extraordinary life of Walter Kohn. Register now.
November 12, 2025 at 7:15 PM
Reposted by Leticia González
chhdellago.bsky.social
Together with @sdirocco.bsky.social, I had the pleasure to award the ESI Medal of @esivienna.bsky.social to Michele Parrinello. Thank you Georg Kresse, @mahrossi.bsky.social and Giuseppe Foffi for some wonderful talks.
November 7, 2025 at 7:57 PM
letigonzalez.bsky.social
🌶️🌶️🌶️
Puzzle on Fulvalene-Bridged Bimetallic Complexes for Molecular Solar–Thermal Energy Storage ☀️☀️solved in @jacs.acspublications.org

Great work by Gaurab Ganduly powered by @ec.europa.eu at @univie.ac.at
#photochem #MolecularSwitches
#compchem

pubs.acs.org/doi/10.1021/...
Unraveling the Photoisomerization Mechanism of Group-8 Fulvalene-Bridged Bimetallic Complexes for Molecular Solar–Thermal Energy Storage
The (fulvalene)Ru2(CO)4 complex is the only known metal-based photoswitch capable of both harvesting solar energy upon irradiation and releasing it on demand, acting as a molecular solar–thermal fuel....
pubs.acs.org
November 8, 2025 at 10:57 PM
letigonzalez.bsky.social
Thank you #ISCR at @univrennes2.bsky.social @insarennes.bsky.social for the great hospitality, fantastic food and impressive science! 🙏
Visiting pretty Rennes was a bonus!
November 8, 2025 at 10:47 PM
letigonzalez.bsky.social
An idea which started 2 years and 25 days ago, accepted today in @jacs.acspublications.org
a group of minions are standing next to each other and they are laughing and saying yay
ALT: a group of minions are standing next to each other and they are laughing and saying yay
media.tenor.com
October 24, 2025 at 10:35 PM
letigonzalez.bsky.social
Looking forward to visit a Rennes!
October 22, 2025 at 9:22 PM
letigonzalez.bsky.social
Our #MolecularSwitches made it to the front cover in @angewandtechemie.bsky.social
👏👏👏👏
Ready for a rollercoaster round? 🤪

Great work from @univie.ac.at and @tuwien.at powered by @fwf-at.bsky.social

onlinelibrary.wiley.com/doi/10.1002/...
Outside Front Cover: Mechanistic Insight into Para‐Substituent Control of Thermal Half‐Lives in Arylazopyrazole Photoswitches
A rollercoaster illustrates the competing pathways of para-substituted arylazo-1,3,5-trimethylpyrazole photoswitches during thermal Z/E isomerization. In their Research Article (e202514433), the grou...
onlinelibrary.wiley.com
October 8, 2025 at 8:15 PM
letigonzalez.bsky.social
Really cool MOFs are #NobelPrize winners …
Congratulations to the three champions!

Good that our #MOF @angewandtechemie.bsky.social was published on time:

onlinelibrary.wiley.com/doi/full/10....
October 8, 2025 at 10:00 AM
letigonzalez.bsky.social
#OnTheCover Spin Frustration Determines the Stability and Reactivity of #MetalOrganicFrameworks with Triangular Iron(III)–Oxo Clusters (Leticia González and co-workers) in @angewandtechemie.bsky.social

doi.org/10.1002/anie...
September 19, 2025 at 6:42 AM
Reposted by Leticia González
univie.ac.at
#Quantenmechanik entschlüsselt Eisenkatalysator 🧲⚛️
Ein Team der Universität Wien konnte mithilfe von quantenmechanischen Berechnungen die Funktionsweise eines eisenbasierten #Katalysators entschlüsseln, und zeigen, dass der Effekt der #Superposition ihn stabilisiert und leistungsfähiger macht. 🧑‍🔬⤵️
Wenn Magneten sich nicht einig sind: Quantenmechanik entschlüsselt Eisenkatalysator
Auf dem Weg zu effizienteren Katalysatoren mit weniger globalem CO2-Ausstoß
www.univie.ac.at
September 10, 2025 at 12:11 PM
letigonzalez.bsky.social
Vibronic models are making a comeback, thanks to trajectory methods! 🕺🏿🕺🏿🕺🏿
#TSH, #vMCG, #ExactFactorization
#Dynamics ☀️

💥💥Check our Perspective in #JCTC @pubs.acs.org

with @quimicafisica1.bsky.social, Patricia and Dilara 💪
@dfg.de

Apologies if we missed any paper! 😬

pubs.acs.org/doi/10.1021/...
Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics
This Perspective reviews the use of vibronic coupling (VC) potentials in trajectory-based excited-state dynamics simulations. Originally developed to provide simplified yet physically grounded represe...
pubs.acs.org
September 12, 2025 at 6:28 AM
letigonzalez.bsky.social
Happy that this is finally published and making noise! 💃🏿💃🏿

What better than a rollercoaster for this work? It took many ups and downs to get this explained.

Great work from Nadja Singer and Kathi Schlögl! Worked hard to understand half-lives in these #azobenzene #photoswitches !
🎉🎉
tuwien.at TU Wien @tuwien.at · Sep 11
🔬💡 Forschenden von TU Wien und @univie.ac.at ist es gelungen, den Mechanismus von Photoschaltern zu entschlüsseln. #Photoschalter sind #Moleküle, die durch Licht ihre Eigenschaften verändern und potenziell Anwendung in #Medizin, #Materialwissenschaft oder #Elektronik finden.
c_Maximilian Wutscher
Zeichnung von roten Achterbahngleisen auf denen Wagons mit Molekülen fahren.
September 11, 2025 at 8:09 AM
Reposted by Leticia González
jdietschreit.bsky.social
Lead author Patrick Lechner starts his PhD with a "Very Important Paper" in Angewandte Chemie! doi.org/10.1002/anie...
His simulations reveal how spin frustration is key to understanding iron-based MOFs with triangular iron centers, building on decades of experimental work.
Stay tuned for more!
Spin Frustration Determines the Stability and Reactivity of Metal–Organic Frameworks with Triangular Iron(III)–Oxo Clusters
Standard DFT fails to capture the spin-frustrated ground state of triangular Fe(III) metal–organic frameworks (MOFs), leading to distorted geometries and incorrect binding predictions. Using flip-spi...
doi.org
September 10, 2025 at 8:25 AM
letigonzalez.bsky.social
Frustrated? 🤪 Don’t be!

Our spin headaches in the #MOF #MIL101(Fe) is just published in @angewandtechemie.bsky.social

Our first #MECS paper, powered by @fwf-at.bsky.social and @univie.ac.at

onlinelibrary.wiley.com/doi/10.1002/...
Spin Frustration Determines the Stability and Reactivity of Metal–Organic Frameworks with Triangular Iron(III)–Oxo Clusters
Standard DFT fails to capture the spin-frustrated ground state of triangular Fe(III) metal–organic frameworks (MOFs), leading to distorted geometries and incorrect binding predictions. Using flip-spi...
onlinelibrary.wiley.com
September 10, 2025 at 9:31 AM
letigonzalez.bsky.social
🎉 🎉🎉 Just published in @angewandtechemie.bsky.social
A long, long, really long story between @univie.ac.at and @chemistry-tuw.bsky.social with a happy end!
About #azobenzene #photoswitches and #half-lives…
Joint 👩‍💻and 👩‍🔬 work powered by @fwf-at.bsky.social

onlinelibrary.wiley.com/doi/10.1002/...
Mechanistic Insight into Para‐Substituent Control of Thermal Half‐Lives in Arylazopyrazole Photoswitches
Herein we provide an overview of photochromic and photophysical properties of a broad variety of arylazo-1,3,5-trimethylpyrazole photoswitches, including the influence of 23 different para-substituen...
onlinelibrary.wiley.com
September 6, 2025 at 5:17 PM
letigonzalez.bsky.social
Last 24h to go! 🔥🔥🔥🔥
Looking for sabbatical or research stage at University of Vienna @univie.ac.at ?
Apply to our senior & early-career fellowships at the new #Vienna Center for Advanced Studies #ViCAS vicas.univie.ac.at

Deadline: Sept 1, 2025. Please apply!
Center for Advanced Studies
Center for Advanced Studies
vicas.univie.ac.at
August 31, 2025 at 4:41 PM
Reposted by Leticia González
univie.ac.at
Join us at #ViCAS - a new interdisciplinary Center for Advanced Studies at the University of Vienna! 🏛️
Application for Senior #Fellowships and Early-Career Fellowships are now possible. 👨‍🔬👩‍🔬
📅 Deadline for Application: 1st September 2025.
Apply now: ⤵️
vicas.univie.ac.at
#PhDSky #AcademicSky
Michael Wagner - Deputy Head - Centre for Microbiology and Environmental Systems Science: "Now launching: ViCAS, the University of Vienna's new Center for Advanced Studies - an international hub for all disciplines, offering prestigious 9-month fellowships for bold, transformative research in one of Europe's most inspiring cities." Manuela Baccarini, Vice Rector for Research and International Affairs Systems Science: "Join us at ViCAS and become part of a vibrant community of scholars committed to pushing the boundaries of multi- and transdisciplinary research from the humanities to the natural and life science."
July 2, 2025 at 7:42 AM
letigonzalez.bsky.social
It was so nice to catch up with so many past, present and even future members of the #AGLeti at #watoc2025 in Oslo!
Thanks for keep doing great science around the world!
June 27, 2025 at 9:12 AM
letigonzalez.bsky.social
Gathering voices for a responsible future, where #Chemistry 🧪 leverages its full potential:

„Stockholm Declaration on Chemistry for the Future“

Sign here : www.stockholm-declaration.org
June 18, 2025 at 12:28 PM
letigonzalez.bsky.social
Catching up with old friends at the #csc2025 from the Swedish Chemical Society!
So nice to see Christoph Bauer from @astra-zeneca.bsky.social #alumni @univie.ac.at

@peonor.bsky.social even singing for us! 💙
June 16, 2025 at 10:09 PM
letigonzalez.bsky.social
Two PhD thesis on a day, one from #chem and one from #phys was an outstanding daily contribution of new Doctors to @univie.ac.at !
Congratulations to Luigi Ranalli from @cesarefranchini.bsky.social
A pleasure to participate! 💐
cesarefranchini.bsky.social Cesare Franchini @cesarefranchini.bsky.social · Jun 12
#labnews
Luigi Ranalli has defended his thesis on anharmonic phonons. Congratulations Luigi!
@univie.ac.at
@univie-physik.bsky.social

Thanks to the head of the committee @letigonzalez.bsky.social and to external examiners Ion Errea and Samuel Ponce'
June 12, 2025 at 9:32 PM
letigonzalez.bsky.social
An excellent PhD defense by David Hernandez today!
With a great panel of reviewers: Daniel Escudero from @leuvenup.bsky.social and @podewitzlab.bsky.social from @tuwien.at
Congratulations! 👏👏👏

@catalight.bsky.social
@fwf-at.bsky.social
@dfg.de
@univie.ac.at
June 12, 2025 at 8:04 PM
letigonzalez.bsky.social
#LVC/MM to study an Fe complex excited state dynamics ☀️ in explicit solvent with #SHARC 🦈. A wonderful work from Severin Polonius and @sebastian-mai.bsky.social .
Published in #ChemicalScience @rsc.org
@univie.ac.at

pubs.rsc.org/en/content/a...
Ultrafast solvent migration in an iron complex revealed by nonadiabatic dynamics simulations
The response of a solvation shell to molecular solute photoexcitation is an ubiquitous phenomenon of great relevance in chemistry. This response can occur within just few tens of femtoseconds, making ...
pubs.rsc.org
May 29, 2025 at 6:46 PM
Reposted by Leticia González
chemicalscience.rsc.org
We are delighted to announce that Professor Christopher Chang @christhechang.bsky.social has won the 2025 Chemical Science Lectureship! rsc.li/chemsci-lectu...

Chris will deliver his Lectureship at the 2025 #ChemSciSymposium on 18-19 November in London, UK: rsc.li/chemscisymp2025

#ChemSky #🧪
Promotional graphic with photo of Chris, his name and affiliation (Princeton University) and the phrase 'Meet the 2025 Chemical Science Lectureship winner'
May 29, 2025 at 3:14 PM
letigonzalez.bsky.social
🔥🔥🔥
#SHARC version 4.0 is here! 🦈
Redesigned modular interfaces, new hybrid methods and workflows.
Supports fast and large dynamics simulations, including #QM/MM and #ML/MM

sharc-md.org

Research at @univie.ac.at

#CompChem #OpenSourceScience
SHARC4.0 | Surface Hopping including Arbitrary Couplings created by the González group
sharc-md.org
May 26, 2025 at 11:13 PM