Federico Hernández
@FedeJHernandez
Followers
143
Following
1K
Media
18
Statuses
424
Computational and Theoretical Chemist. Senior Research Associate at the University of Bristol (In Silico Photochemistry Group)
Bristol, England
Joined August 2018
RT @RCrespoOtero: Our most recent preprint on modelling excited states in covalently connected crystals like MOFs and organic polymers can….
0
3
0
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.
0
6
8
Many thanks to the amazing team: @RCrespoOtero , @StevenLopez_neu, @Jingbai_Li and @saalgueroo and the Royal Society @royalsociety for funding!!.
0
0
0
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.!(. Many thanks to our fantastic team: @Jingbai_Li, @FedeJHernandez, @StevenLopez_neu, @saalgueroo, and the RS for funding!.
1
0
5
RT @insilphotochem: How to select initial conditions for nonadiabatic molecular dynamics? Have a look at our recent article in Accounts of….
0
10
0
RT @RCrespoOtero: I have a PhD scholarship (UCL-A*STAR) in "Data-driven analysis of excited states in metal-organic frameworks". This is a….
0
33
0
RT @insilphotochem: A very exciting tool to calculate photoabsorption cross-sections, developed by @danekhollas!!!.
0
4
0
RT @faherreraur: Last week to submit your abstract for MQT 2024. Exciting quantum science in a stunning location, with an engaging and di….
0
9
0
RT @RCrespoOtero: Super happy about this paper! It was a great collaboration with Artur Mardyukov and @prsgroupjlu. Huge thanks to @FedeJHe….
0
4
0
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
0
2
15
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.
6
2
31
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!
0
1
11
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.
0
0
0
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. We offer a new explanation to help answer a question that remains open for more than 2 decades.
2
1
4
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:
0
3
9
RT @rgraucrespo: Check out our last paper, just accepted @CrystEngComm, about the mechanical properties of molecular #perovskites, in coll….
0
5
0
RT @lianbtd9: Let’s start the month talking about two astonishing Dual-State Emitters with anti-Kasha behavior 💥🤩✨. Please, check it out!!!.
0
10
0
RT @CellPressNews: Online now in @Matter_CP "Conformational emissive states in dual-state emitters with benzotriazole acceptors" - check ou….
0
10
0