It is always fun, fruitful and fresh to participate at the #OpenMolcas Developers Workshop, this year in Valencia. 🍊 www.uv.es/openmolcas26/ Drinking with friends and „sharking“ 🦈 in the dynamics session after @univie.ac.at #AGLetis @quimicafisica1.bsky.social and Jesus Lucia Tamudo. 💙
Leticia González
Leticia González
@letigonzalez.bsky.social
🇪🇸 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
1.8K followers203 following95 posts
Congratulations 🥂💐 to @richardjacobi.bsky.social for a brilliant 🥇🥇 PhD defense yesterday! Four years of exciting and highly rewarding work on #DNA, #liposomes and #lLightHarvesting 🧬 🌱☀️ within @catalight.bsky.social at @univie.ac.at, financed by @fwf-at.bsky.social @dfg.de and @oeaw.bsky.social
Congratulations to Dilara Farkhutdinova for passing her PhD today defense with flying colors! 🥳 (and not dismaying with 35 degrees in the lecture hall.. 🥵 at @univie.ac.at ) 4 years of #metalcomplexes adventures and #SHARC 🦈 from #SPP2102 @dfg.de
„Bildung ist eine zentrale Zukunftsinvestition“, schreibt das Bundeskanzleramt. Doch jetzt plant die Bundesregierung massive Kürzungen bei den Universitäten. Das gefährdet Forschung, Lehre und damit unsere gemeinsame Zukunft. mein.aufstehn.at/petitions/un...
There is a first for everything! Demonstrating against budget cuts for the Austrian Universities. ✂️ Cutting in education, cuts on future! Strong voices united! 💪 @univie.ac.at
Excited ☀️about umbrellas? ☔️ Check our fresh methods paper in @jacsau.bsky.social A masterpiece from Dora Voros and Georg Gallmetzer! @fwf-at.bsky.social @univie.ac.at Umbrella Sampling for Excited States Using a Semiempirical Method | JACS Au pubs.acs.org/doi/10.1021/...
Excited about next adventure! Looking forward to attend WUFXS in Shanghai and visiting friends at Donygua University and PKU in Beijing! There I go! @univie.ac.at
Happy to share this amazing work from Dilara @univie.ac.at, together with Dwyne Miller‘s group @utoronto.ca, just out at @angewandtechemie.bsky.social 🔥🔥🔥🔥🔥 #SHARC 🦈 SCO dynamics with #RASSCF in a Fe(III) open-shell complex & transient spectroscopy 🧪⌨️💡 onlinelibrary.wiley.com/doi/10.1002/...
Lots of AG González at wtc.quantchem.at @sebastian-mai.bsky.social giving lectures on #SurfaceHopping 🦈(what else? 😅) Further wonderful lectures by @insilphotochem.bsky.social Federica Agostini and Jeremy Richardson. @univie.ac.at
Great time with doctoral students at the first #DosChem retreat of @univie.ac.at with all pillars (160+ people) at Rust. Well done @costaszois.bsky.social for your great talk about #photocatalysis with #rotaxanes ! @catalight.bsky.social @fwf-at.bsky.social @dfg.de
Happy birthday, Schrödinger equation! At the #ESI Schrödinger workshop! „The world in one line“ @univie.ac.at
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Congratulations to Dora Voros! She passed her PhD defense with flying colors ! A brand new Dr at @univie.ac.at ! Made possible from #DFCAM doctoral school @fwf-at.bsky.social bridging #physics and #chemistry. Well done Dora! 💐
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#VISTAtalks 100 🥳💯 🧪 on #CompChem with a special guest speaker: 💠J.C. Tully, Yale Univ: Adventures with Surface Hopping Wed 14 Jan 2026, 10:00 Buffalo / 16:00 Paris / 23:00 Beijing quantum-dynamics-hub.github.io/VISTA/
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Eine Geburtstagsparty für die Schrödingergleichung gibt's am 22-23 Jänner am @esivienna.bsky.social www.esi.ac.at/events/e596/
Die Schrödingergleichung ist hundert Jahre alt! Genau in diesen Tagen - zwischen Weihnachten und Neujahr - machte Erwin Schrödinger 1925 Skiurlaub in Arosa (Schweiz). Statt Ski zu fahren leitete er allerdings die Grundgleichung der Quantenphysik her, die eine wissenschaftliche Revolution auslöste.
Un placer estar en @UMACiencias para conmemorar el #DiaDeLaQuimica con el centenario de la #MecanicaCuantica #IYQ2025 ⚛️ Gracias a @rseq-quimica.bsky.social y a todos los involucrados en hacer mi estancia en Málaga todo un lujo! 😎 @univie.ac.at #compchem #theochem
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🎉 New COSY perspective in @acs.org JCTC! "Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics" 🔗 doi.org/10.1021/acs.... Congratulations to @quimicafisica1.bsky.social*, Patricia Vindel-Zandbergen*, Dilara Farkhutdinova, @letigonzalez.bsky.social*! 👏 @costprogramme.bsky.social
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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
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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.
🌶️🌶️🌶️ 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/...
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!
Today we have the pleasure to welcome at #ISCR @letigonzalez.bsky.social (Vienna Univ, Department of Theoretical Chemistry) Many thanks 👏 to her for her great talk about: 👉 'Photochemistry on the computer' @rennesuniv.bsky.social @cnrs-bretagneloire.bsky.social #ENSCR @insarennes.bsky.social
Looking forward to visit a Rennes!
📢 #ISCR 2025 conferences | Leticia González @letigonzalez.bsky.social will talk about: 👉'Photochemistry on the computer' 👉Nov 6, 2025 🕰️11am ➡️ iscr.univ-rennes.fr/iscr-2025-co... @rennesuniv.bsky.social @cnrs-bretagneloire.bsky.social #ENSCR @insarennes.bsky.social @univie.ac.at
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/...
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....
BREAKING: The Nobel Prize in Chemistry has been awarded to Susumu Kitagawa, Richard Robson and Omar M. Yaghi “for the development of metal-organic frameworks” Stay tuned for more. #NobelPrize
#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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#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. 🧑🔬⤵️
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/...
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 ! 🎉🎉
🔬💡 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
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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!
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/...
🎉 🎉🎉 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/...
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!
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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
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
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! 💙
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! 💐
#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'
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
#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...
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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 #🧪
🔥🔥🔥 #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
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
🔗 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
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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...
🎉🎉🎉 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
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...