Kristof Bal

Computational chemistry, molecular crystals, enhanced sampling and free energy methods. Fellow at Janssen R&D @JanssenBelgium @JNJNews

[Kristof Bal @KristofMBal]

paid the office a very rare visit to finish the masterpiece

[Kristof Bal @KristofMBal]

@GordonConf @fhi_aims Long story short: using a B86bPBE25-XDM hybrid, we can quite reliably classify crystals into their respective categories in a way that is highly complimentary to single-crystal X-ray diffraction.

Go check it out!

[Kristof Bal @KristofMBal]

We just published an article about the salt–cocrystal conundrum in quantum chemistry.

In short: modern hybrid DFT implementations seem to pretty much nail assignments of protonation states

https://t.co/Am43ItUAfe

[Kristof Bal @KristofMBal]

@GordonConf @fhi_aims In addition, this is just a cool question from a pharma POV: even if chemically, it doesn't make much of a difference where the proton is—molecules get (de)protonated all the time—regulators do distinguish between salts and cocrystals!

[Kristof Bal @KristofMBal]

Interesting to see our concept of plasma-induced surface charging being picked up by the wider community

[Matthew Glasscott @Matt_Glasscott]

Researchers have coaxing Pt to break up with CO for decades 💔

Our ARO researcher Phil Christopher @UCSBChE recently discovered a non-thermal plasma desorption mechanism to free Pt active sites from this toxic relationship.
https://t.co/YltVVyMFue
@ArmyResearchLab

[Kristof Bal @KristofMBal]

Stayed in New England for a bit, saw a fin whale

[Kristof Bal @KristofMBal]

I greatly enjoyed the conference. Excellent talks/posters, great science, nice people. Lots of ideas...
Can't post any science-related photos, but the surroundings were nice, too🤪

[Kristof Bal @KristofMBal]

Also notable that this appears to be my third paper containing the phrase "perfectly cromulent"

[Kristof Bal @KristofMBal]

Can we calculate reliable mechanical properties with DFT? In this new paper, we apply several “good” dispersion-corrected DFT functionals to a range of molecular crystals, including several active pharmaceutical ingredients (APIs). https://t.co/7s2CmYhNiV

[Kristof Bal @KristofMBal]

There’s quite a bit more in the paper! Bottom line, though, is that mechanical properties are still uncharted domain in method benchmarking, which hampers further applications. Which computed properties can you use? How do you even evaluate agreement with experiment?

[Kristof Bal @KristofMBal]

Can we calculate reliable mechanical properties with DFT? In this new paper, we apply several “good” dispersion-corrected DFT functionals to a range of molecular crystals, including several active pharmaceutical ingredients (APIs). https://t.co/7s2CmYhNiV

[Kristof Bal @KristofMBal]

And yet, the more complex the API, the more different methods seem to converge. Maybe there is some trade-off between intermolecular interactions (method-dependent) and molecular shape and packing (topological). Absolute values are still not very consistent, though.

[Kristof Bal @KristofMBal]

@KnebelAlexander @fxcoudert could be a Pynchon character

[Kristof Bal @KristofMBal]

My Reweighted Jarzynski Sampling recipe is perhaps my most elegant idea. Recency bias? Could be...🙂

https://t.co/KPhGek2k8C

[Kristof Bal @KristofMBal]

Jan Wolkers' tekst voor het Groot Dictee der Nederlandse Taal: 'De ladder naar lust'

Eén van mijn favoriete teksten uit de Nederlandse taal: een lastig dictee, maar ook een wonderlijk poëtisch en grappig stukje proza. De laatste zin citeer ik te pas en te onpas.

[Kristof Bal @KristofMBal]

visited some Scottish sights afterwards

[Kristof Bal @KristofMBal]

will be presenting some of my recent modeling work on mechanical properties of molecular crystals this afternoon at #isic2023. Come say hi!