„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...

Jetzt unterzeichnen: #unisretten – keine Kürzungen bei den Universitäten!

Die Regierung plant massive Einsparungen bei den Universitäten. Forschung, Lehre und freie Wissenschaft stehen jetzt auf dem Spiel.

mein.aufstehn.at

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/...

Umbrella Sampling for Excited States Using a Semiempirical Method

Umbrella sampling is widely used to explore ground-state reaction pathways that exhibit high energy barriers and to identify stable molecular conformations. In this work, we extend umbrella sampling t...

pubs.acs.org

It’s my birthday, so you should read my new paper. Wonderful collaboration with @letigonzalez.bsky.social and team, combining ultrafast spectroscopy and RASSCF calculations to learn about Cr(III) photophysics! @fncastellano.bsky.social pubs.rsc.org/en/content/a...

Was a wonderful experience to meet old and new friends at #DonghuaUniversity in #Shanghai to talk about #excitedstates. A perfect workshop organization by Jin Wen! #photochem

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/...

Elucidating the Transition Kernel and Anharmonic Coupling in the Spin‐crossover Process of a [FeIII(qsal)2] CH3OSO3 Complex

Ultrafast broadband transient absorption spectroscopy and multireference excited-state nonadiabatic calculations in an open-shell Fe(III) complex unveil the rich electronic and vibrational dynamics d...

onlinelibrary.wiley.com

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

Meals in Vienna included some tasty Austrian food, including a personal favourite schnitzel for dinner. For lunch , I got taken to a pretty tasty Sichuan restaurant an had twice fried pork belly. Dinner the first night was some solid but not outstanding pizza and vitello tonato and a tiramisu.

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! 💐

#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/

Eine Geburtstagsparty für die Schrödingergleichung gibt's am 22-23 Jänner am @esivienna.bsky.social www.esi.ac.at/events/e596/

Florian Aigner@florianaigner.at · 7mo ago

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

🎉 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

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

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/...

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

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!

ISCR - Institut des Sciences Chimiques de Rennes@iscr-rennes.bsky.social · 9mo ago

‪ 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

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

Looking forward to visit a Rennes!

ISCR - Institut des Sciences Chimiques de Rennes@iscr-rennes.bsky.social · 10mo ago

📢 #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/...

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

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....

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

Nature@nature.com · 10mo ago

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...

#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/...

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

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 · 11mo ago

🔬💡 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

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

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