Federico Hernández
@FedeJHernandez
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Lecturer in Computational Chemistry. Queen Mary University of London.
London, England
Joined August 2018
Glad to share the new preprint about our protocol to modeling excitonic coupling, vibronic coupling and UV-Vis spectra of organic molecular crystals. Kudos to Dr. Maxime Hodée and thank you to our collaborator @FedeJHernandez ! #compchem #photochemistry
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Our most recent preprint on modelling excited states in covalently connected crystals like MOFs and organic polymers can be found in ChemRxiv. Thanks to Michael Ingham for the hard work.
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A new initiative to build benchmarks to standardise non adiabatic dynamics methods. What processes, initial conditions methods, electronic structure, propagation methods and observables should be considered. And also, the role of experiments. https://t.co/XqPXlfeKVA
arxiv.org
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific...
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Many thanks to the amazing team: @RCrespoOtero , @StevenLopez_neu, @Jingbai_Li and @saalgueroo and the Royal Society @royalsociety for funding!!
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Super happy to share our work on Machine Learning non adiabatic dynamics published in @NatureComms . In this work we use a fully atomistic approach to predict and explain the competition between coherent and charge-transfer assisted singlet-fission mechanisms in pentacene crystal
I am very happy to see our paper on SF fission in pentacene crystals using ML-accelerated NAD finally published in Nat. Comm.!( https://t.co/7gcinfWene). Many thanks to our fantastic team: @Jingbai_Li, @FedeJHernandez, @StevenLopez_neu, @saalgueroo, and the RS for funding!
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How to select initial conditions for nonadiabatic molecular dynamics? Have a look at our recent article in Accounts of Chemical Research for an overview of methods tackling this question. https://t.co/gdksEJifGz
#compchem @PhotoxGroup @BristolChem @ERC_Research @ACSPublications
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I have a PhD scholarship (UCL-A*STAR) in "Data-driven analysis of excited states in metal-organic frameworks". This is a collaboration with @mbsullivan. See the details of the scholarship following this link:
findaphd.com
PhD Project - A 3-Year PhD Studentship in Data-driven analysis of excited states in metal-organic frameworks at University College London, listed on FindAPhD.com
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A very exciting tool to calculate photoabsorption cross-sections, developed by @danekhollas!!!
Discover AtmoSpec – an automated tool to simulate the photoabsorption cross-section of atmospheric volatile organic compounds from the @insilphotochem group! @ERC_Research @BristolChem @EPSRC #compchem
https://t.co/xiNRyALSRe
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Last week to submit your abstract for MQT 2024. Exciting quantum science in a stunning location, with an engaging and diverse group of excellent scientists. It doesn't get much better than that! Deadline Friday August 2nd: https://t.co/B6T2L9mvRI Retweets appreciated!
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Super happy about this paper! It was a great collaboration with Artur Mardyukov and @prsgroupjlu. Huge thanks to @FedeJHernandez and my long-time friend and collaborator Artur Mardyukov. Our first paper together was in 2008 when we were both PhD students :-)
Experimentally Delineating the Catalytic Effect of a Single Water Molecule in the Photochemical Rearrangement of the Phenylperoxy Radical to the Oxepin-2(5H)-one-5-yl Radical | JACS @prsgroupjlu @jlugiessen #Water #Photochemical #Rearrangement #Radical
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I am very happy to see this paper published. This is the first determination of the decrease in the activation barrier catalysed by one water molecule. Something that remained elusive over two decades! Thanks to @RCrespoOtero and @prsgroupjlu
Experimentally Delineating the Catalytic Effect of a Single Water Molecule in the Photochemical Rearrangement of the Phenylperoxy Radical to the Oxepin-2(5H)-one-5-yl Radical | JACS @prsgroupjlu @jlugiessen #Water #Photochemical #Rearrangement #Radical
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I am thrilled to have been awarded the TYC Early Career Award. Thank you so much to the @tyc_london , @QMUL and @UCLChemistry for all these years. Most importantly, thank you, Rachel (@RCrespoOtero), for everything. which is a lot! At both the personal and professional levels.
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Very happy to share our last work with this amazing team @Jingbai_Li, @RCrespoOtero,@StevenLopez_neu and @saalgueroo. We applied machine learning accelerated nonadiabatic dynamics to give a complete picture of singlet fission mechanism in pentacene crystal. PyRAI2MD&fromage 💪🏽
Delighted to have the final version of this paper with the amazing @Jingbai_Li, @FedeJHernandez, @saalgueroo and @StevenLopez_neu. Want to know more about SF in the pentacene crystal? Here we use ML for accelerated-NAD with PyRAI2MD and fromage!
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Our investigation shows that the observed effect of water on the reactions of the OH radical with ROHs is not due to homogeneous catalysis in the gas phase or in the bulk water phase but to the reaction of co-adsorbed reactants on air-water interfaces of a thin film of water.
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Check our lastest work published in @PCCP about the role of water as a catalyst in reactions between the OH radical and alcohols relevant to the atmosphere https://t.co/L3hcmSGWBD We offer a new explanation to help answer a question that remains open for more than 2 decades.
pubs.rsc.org
In this work, we studied the reactions of three cyclic aliphatic alcohols with OH at room temperature, atmospheric pressure and different humidities in a Teflon reaction chamber. It was determined...
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Just published! New 1D rotors with attenuated emission. What a team!! @MolinaGroup @Ernerdsto_ @CrystalsACM @JessArcudia @theochemmerida @RCrespoOtero. Check it out @CGD_ACS 🔥 ACCESS:
📢PAPER ALERT📢 Just published new 1D rotors with attenuated emission! Massive high-fives to @Ernerdsto_, @FedeJHernandez @CrystalsACM @JessArcudia @theochemmerida @RCrespoOtero. Check it out @CGD_ACS 🔥 ACCESS:
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Check out our last paper, just accepted @CrystEngComm, about the mechanical properties of molecular #perovskites, in collab with @kieslichgroup, @keeeto2000 and others. #compchem by @shivani9602.
pubs.rsc.org
ABX3 molecular perovskites have recently gained attention in the field of ferroelectrics and barocalorics where the materials' mechanical properties such as mechanical stability, compressibility,...
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Let’s start the month talking about two astonishing Dual-State Emitters with anti-Kasha behavior 💥🤩✨ Please, check it out!!!
Braulio Rodríguez-Molina, Arturo Jiménez-Sánchez and colleagues present benzotriazole-based molecules that can emit both in solution and in solid state. Read more: https://t.co/Ed0eyvRsSd
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