Postdoc @KTHuniversity 🇸🇪 ← Postdoc @ChemistryDtu 🇩🇰 ← Postdoc @DTUEnergy ← PhD @imperialcollege 🇬🇧 ← MSc & BSc Chemistry @unicomplutense 🇪🇸 #compchem
Copenhagen
Joined October 2015
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Many thanks and very grateful to @foeroyingur and the group at @DTUtweet, Emiliano Ippoliti, Simone Meloni @smeloni99, Ursula Röthlisberger @lcbc_epfl and funding from @VILLUMFONDEN @VILLUMscience [3/3]
We discuss the current status and future prospects of multiscale biomolecular simulations on exascale supercomputers with a focus on QM/MM MD [2/3]
I'm pleased and grateful to share that our review on Multiscale Biomolecular Simulations in the Exascale Era has just been published in Current Opinion in Structural Biology @COSB_CRSB
sciencedirect.com/science/ar… [1/3]
Many thanks and very grateful to @foeroyingur and the group at @DTUtweet and funding from @VILLUMFONDEN @VILLUMscience [5/5]
The improved embedding potential has an appreciable effect on dipole moments, excitation energies, and, in particular, Two-Photon Absorption cross-sections of chromophores in C1C2 and GFP [4/5]
The MFCC(HB) substantially improves the electrostatic potentials, and thus the multipoles and polarizabilities, of water clusters, α-helices, and β-sheets [3/5]
The MFCC(HB) method extends the Molecular Fractionation with Conjugate Caps to now include Hydrogen Bonds in fragment-based Polarizable Embedding, an advanced QM/MM where there is mutual polarization between the QM and MM subsystems [2/5]
I'm pleased and grateful to share that our new developments in #compchem have been finally published in @JCIM_JCTC. We propose the MFCC(HB) method [1/2]
pubs.acs.org/doi/10.1021/acs…
Happy to have presented new developments in #compchem QM/MM polarizable embedding @icqc2023
Have a look at doi.org/10.26434/chemrxiv-20…
#ICQC2023 @foeroyingur
Interested in how molecules react in deep eutectic electrolytes? Find out how in our latest paper in @ChemSusChem! @Tvegge @JuanMaraGarcaL1 @AMAPOLA_project @SALBAGE_Project @DTUEnergy
Ab initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum #Batteries (Garcia-Lastra and co-workers @DavidCdeB @Tvegge @JuanMaraGarcaL1 @AMAPOLA_project @SALBAGE_Project @DTUEnergy @DTUtweet) onlinelibrary.wiley.com/doi/…
David Carrasco-Busturia retweeted
Great work David, Juanma, all 💪on Deep Eutectic Electrolytes in Aluminum #Batteries @DavidCdeB @JuanMaraGarcaL1 @AMAPOLA_project @SALBAGE_Project @DTUEnergy
Ab initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum #Batteries (Garcia-Lastra and co-workers @DavidCdeB @Tvegge @JuanMaraGarcaL1 @AMAPOLA_project @SALBAGE_Project @DTUEnergy @DTUtweet) onlinelibrary.wiley.com/doi/…