Lightnews — Scholar-powered news

Leticia González @letigonzalez.bsky.social · 2d

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

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Leticia González @letigonzalez.bsky.social · 3d

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....

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Leticia González @letigonzalez.bsky.social · 22d

#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...

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Reposted by Leticia González

Universität Wien / University of Vienna @univie.ac.at · Sep 10

#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

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Leticia González @letigonzalez.bsky.social · 29d

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

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Leticia González @letigonzalez.bsky.social · Sep 11

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 !
🎉🎉

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.

Reposted by Leticia González

jdietschreit.bsky.social @jdietschreit.bsky.social · Sep 10

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

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Leticia González @letigonzalez.bsky.social · Sep 10

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

7

Leticia González @letigonzalez.bsky.social · Sep 6

🎉 🎉🎉 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

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Leticia González @letigonzalez.bsky.social · Aug 31

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

vicas.univie.ac.at

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Reposted by Leticia González

Universität Wien / University of Vienna @univie.ac.at · Jul 2

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."

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Leticia González @letigonzalez.bsky.social · Jun 27

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!

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Leticia González @letigonzalez.bsky.social · Jun 18

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

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Leticia González @letigonzalez.bsky.social · Jun 16

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! 💙

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Leticia González @letigonzalez.bsky.social · Jun 12

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! 💐

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'

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Leticia González @letigonzalez.bsky.social · Jun 12

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

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Leticia González @letigonzalez.bsky.social · May 29

#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

5 19

Reposted by Leticia González

Chemical Science @chemicalscience.rsc.org · May 29

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'

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Leticia González @letigonzalez.bsky.social · May 26

🔗 Learn more / docs: sharc-md.org
📄 Full changelog: sharc-md.org?page_id=1454...
📥 Download: github.com/sharc-md/sha...

#SHARC #CompChem #MolecularDynamics #MachineLearning #QM_MM #OpenSourceScience

SHARC4.0 | Surface Hopping including Arbitrary Couplings created by the González group

sharc-md.org

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Leticia González @letigonzalez.bsky.social · May 26

Easier than ever to simulate excited state dynamics in complex systems. ☀️

🔹 Hybrid interfaces (QM/MM, VC/MM, ML/MM, ECI, adaptive sampling)
🔹 Ab initio interfaces for TDDFT, ADC(2), CC2, RASSCF, CASPT2, MRCI, and semi-empirical methods

SHARC4.0 | Surface Hopping including Arbitrary Couplings created by the González group

sharc-md.org

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Leticia González @letigonzalez.bsky.social · May 26

🔥🔥🔥
#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

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Reposted by Leticia González

Led By Donkeys @ledbydonkeys.org · May 7

TANK vs TESLA

"We've crushed fascism before and we'll crush it again"

- ⁠WW2 veteran Ken, 98, in the tank

2.3K 20K 56K

Leticia González @letigonzalez.bsky.social · Apr 25

Our first paper in Digital Discovery @rsc.org :
ML/MM for excited states, from Max Tiefenbacher,
#ViRapid from @univie.ac.at

pubs.rsc.org/en/content/a...

Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials

Excited-state nonadiabatic simulations with quantum mechanics/molecular mechanics (QM/MM) are essential to understand photoinduced processes in explicit environments. However, the high computational c...

pubs.rsc.org

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Leticia González @letigonzalez.bsky.social · Apr 8

🎉🎉🎉
Congratulations to Ricardo Meyrelles for passing his PhD defense with flying colors and joining the Dr club.
A joint PhD thesis between Nuno Maulide and our group at @univie.ac.at catalyzed by
@bmaryasin.bsky.social

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Leticia González @letigonzalez.bsky.social · Apr 4

Rare dissociation of ammonia, ☀️using #SHARC 🦈 and #MLIPs .
A paper by Brigitta Bachmair for
#virapid, just published at @pccp.rsc.org

pubs.rsc.org/en/Content/A...

Revisiting the intricate photodissociation mechanism of ammonia along the minor NH + H2 pathway

In this manuscript we revisit and extend the analysis of the internal conversion and intersystem crossing dynamics of ammonia originating from excitation to its first excited singlet state S1 and lead...

pubs.rsc.org

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