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Leticia González

@letigonzalez.bsky.social
1.9K followers 202 following 93 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

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Leticia González @letigonzalez.bsky.social · 29/08/2026
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
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Leticia González @letigonzalez.bsky.social · 10/08/2026
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
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Leticia González @letigonzalez.bsky.social · 03/06/2026
„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...
mein.aufstehn.at
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.
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Leticia González @letigonzalez.bsky.social · 27/05/2026
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
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Leticia González @letigonzalez.bsky.social · 18/05/2026
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/...
pubs.acs.org
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...
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Leticia González @letigonzalez.bsky.social · 17/04/2026
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
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Leticia González @letigonzalez.bsky.social · 13/04/2026
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
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Leticia González @letigonzalez.bsky.social · 02/04/2026
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/...
onlinelibrary.wiley.com
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...
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Leticia González @letigonzalez.bsky.social · 01/03/2026
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
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Leticia González @letigonzalez.bsky.social · 27/02/2026
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
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Leticia González @letigonzalez.bsky.social · 22/01/2026
Happy birthday, Schrödinger equation! At the #ESI Schrödinger workshop! „The world in one line“ @univie.ac.at
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Eli Zysman-Colman @chemguyeli.bsky.social · 20/01/2026
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.
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Leticia González @letigonzalez.bsky.social · 15/01/2026
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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Mario Barbatti @mbarbatti.bsky.social · 08/01/2026
#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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Christoph Dellago @chhdellago.bsky.social · 28/12/2025
Eine Geburtstagsparty für die Schrödingergleichung gibt's am 22-23 Jänner am @esivienna.bsky.social www.esi.ac.at/events/e596/
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Leticia González @letigonzalez.bsky.social · 30/11/2025
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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COSY COST Action CA21101 @cosy-action.bsky.social · 24/11/2025
🎉 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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Royal Society of Chemistry @rsc.org · 12/11/2025
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: rsc.li/3LwkwbX #ChemSky
Join us for our Chemistry World webinar delving into the extraordinary life of Walter Kohn. Register now.
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Christoph Dellago @chhdellago.bsky.social · 07/11/2025
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.
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Leticia González @letigonzalez.bsky.social · 08/11/2025
🌶️🌶️🌶️ 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/...
pubs.acs.org
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....
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Leticia González @letigonzalez.bsky.social · 08/11/2025
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!
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Leticia González @letigonzalez.bsky.social · 24/10/2025
An idea which started 2 years and 25 days ago, accepted today in @jacs.acspublications.org
media.tenor.com
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
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Leticia González @letigonzalez.bsky.social · 22/10/2025
Looking forward to visit a Rennes!
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Leticia González @letigonzalez.bsky.social · 08/10/2025
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/...
onlinelibrary.wiley.com
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...
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Leticia González @letigonzalez.bsky.social · 08/10/2025
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....
onlinelibrary.wiley.com
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...
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Leticia González @letigonzalez.bsky.social · 19/09/2025
#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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Universität Wien / University of Vienna @univie.ac.at · 10/09/2025
#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. 🧑‍🔬⤵️
univie.ac.at
Wenn Magneten sich nicht einig sind: Quantenmechanik entschlüsselt Eisenkatalysator
Auf dem Weg zu effizienteren Katalysatoren mit weniger globalem CO2-Ausstoß
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Leticia González @letigonzalez.bsky.social · 12/09/2025
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/...
pubs.acs.org
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...
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Leticia González @letigonzalez.bsky.social · 11/09/2025
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 ! 🎉🎉
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jdietschreit.bsky.social @jdietschreit.bsky.social · 10/09/2025
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!
doi.org
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...
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Leticia González @letigonzalez.bsky.social · 10/09/2025
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/...
onlinelibrary.wiley.com
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...
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Leticia González @letigonzalez.bsky.social · 06/09/2025
🎉 🎉🎉 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/...
onlinelibrary.wiley.com
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...
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Leticia González @letigonzalez.bsky.social · 31/08/2025
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!
vicas.univie.ac.at
Center for Advanced Studies
Center for Advanced Studies
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Universität Wien / University of Vienna @univie.ac.at · 02/07/2025
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 · 27/06/2025
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 · 18/06/2025
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 · 16/06/2025
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 · 12/06/2025
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! 💐
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Leticia González @letigonzalez.bsky.social · 12/06/2025
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 · 29/05/2025
#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...
pubs.rsc.org
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 ...
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Chemical Science @chemicalscience.rsc.org · 29/05/2025
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 · 27/05/2025
🔥🔥🔥 #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
sharc-md.org
SHARC4.0 | Surface Hopping including Arbitrary Couplings created by the González group
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Led By Donkeys @ledbydonkeys.org · 07/05/2025
TANK vs TESLA "We've crushed fascism before and we'll crush it again" - ⁠WW2 veteran Ken, 98, in the tank
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Leticia González @letigonzalez.bsky.social · 25/04/2025
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...
pubs.rsc.org
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...
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Leticia González @letigonzalez.bsky.social · 08/04/2025
🎉🎉🎉 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 · 04/04/2025
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...
pubs.rsc.org
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...
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Leticia González @letigonzalez.bsky.social · 04/04/2025
18 positions with one more in theory! 📣📣📣 Fancy theory, catalysis , excellent research, and working in the most liveable city of the world? 🖥️☀️🎓🇦🇹 Apply now! #phdjobs
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Leticia González @letigonzalez.bsky.social · 02/04/2025
Another beautiful paper with Andrea Pannwitz, mediated by @richardjacobi.bsky.social within @catalight.bsky.social Mimicking natural photosynthesis 🌱☀️ Published in @angewandtechemie.bsky.social @fwf-at.bsky.social @dfg.de @univie.ac.at
onlinelibrary.wiley.com
Photoinduced electron transfer across phospholipid bilayers in anaerobic and aerobic atmospheres
In natural photosynthesis, light-driven electron transfer across the thylakoid membrane enables efficient charge separation and the confinement of reaction spaces for generating NADPH and CO2 and oxi...
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Oliver Wenger @wengeroliver.bsky.social · 27/03/2025
A simple guide to the design of metal complexes in luminescence and photoredox catalysis. With Giacomo Morselli and Christian Reber in JACS @jacs.acspublications.org pubs.acs.org/doi/10.1021/...
pubs.acs.org
Molecular Design Principles for Photoactive Transition Metal Complexes: A Guide for “Photo-Motivated” Chemists
Luminescence and photochemistry involve electronically excited states that are inherently unstable and therefore spontaneously decay to electronic ground states, in most cases by nonradiative energy release that generates heat. This energy dissipation can occur on a time scale of 100 fs (∼10–13 s) and usually needs to be slowed down to at least the nanosecond (∼10–9 s) time scale for luminescence and intermolecular photochemistry to occur. This is a challenging task with many different factors to consider. An alternative emerging strategy is to target dissociative excited states that lead to metal–ligand bond homolysis on the subnanosecond time scale to access synthetically useful radicals. Based on a thorough review at the most recent advances in the field, this article aims to provide a concise guide to obtaining luminescent and photochemically useful coordination compounds with d-block elements. We hope to encourage “photo-motivated” chemists who have been reluctant to apply their synthetic and other knowledge to photophysics and photochemistry, and we intend to stimulate new approaches to the synthetic control of excited state behavior.
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