David Carrasco-Busturia

Postdoc @KTHuniversity 🇸🇪 ← Postdoc @ChemistryDtu 🇩🇰 ← Postdoc @DTUEnergy ← PhD @imperialcollege 🇬🇧 ← MSc & BSc Chemistry @unicomplutense 🇪🇸
#compchem

[David Carrasco-Busturia @DavidCdeB]

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]

[David Carrasco-Busturia @DavidCdeB]

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
https://t.co/WRPVIVA7m5 [1/3]

[David Carrasco-Busturia @DavidCdeB]

We discuss the current status and future prospects of multiscale biomolecular simulations on exascale supercomputers with a focus on QM/MM MD [2/3]

[David Carrasco-Busturia @DavidCdeB]

Many thanks and very grateful to @foeroyingur and the group at @DTUtweet and funding from @VILLUMFONDEN @VILLUMscience [5/5]

[David Carrasco-Busturia @DavidCdeB]

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]
https://t.co/nL2z7hWGxc

[David Carrasco-Busturia @DavidCdeB]

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]

[David Carrasco-Busturia @DavidCdeB]

Happy to have presented new developments in #compchem QM/MM polarizable embedding @icqc2023
Have a look at https://t.co/BGD6WNLCtc
#ICQC2023 @foeroyingur

[CECAM @cecamEvents]

We are half-way through the 1st day of our School "Multiscale Molecular Dynamics with MiMiC" here in CECAM-HQ!
Participants, in a (very) sunny Lausanne ☀️, have just started this afternoon's program with hands-on exercises.

[David Carrasco-Busturia @DavidCdeB]

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

[ChemSusChem @ChemSusChem]

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) https://t.co/9yiJLwpf0w

[Tejs Vegge @TVegge]

Great work David, Juanma, all 💪on Deep Eutectic Electrolytes in Aluminum #Batteries @DavidCdeB @JuanMaraGarcaL1 @AMAPOLA_project @SALBAGE_Project @DTUEnergy