Geoff Hutchison (@[email protected])
@ghutchis
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Chemist, Scientist, Husband, Dad, Runner, Teacher. I develop @AvogadroChem + @OpenBabel_org to find new materials for energy applications @Pitt_Chemistry he/him
Pittsburgh, PA
Joined April 2009
RT @Pitt_Chemistry: Join us! Tenure-track assistant professor in organic chem (all areas) in fall '25 Applicants should include a cover le…
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@CorinWagen @dermewes @GrimmeLab You might also be interested in our recent effort to derive torsion preferences: Of course isolated calculations aren't perfect at handling bound poses:
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RT @JCIM_JCTC: Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences…
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RT @codacy: Meet Our Pioneers 👋 Geoffrey Hutchison @ghutchis is a chemistry professor and developer. He created @AvogadroChem, an app th…
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@dermewes @CorinWagen @GrimmeLab On alkanes, yes. Back to the original post, we had a follow-up in 2020 comparing a wider set of methods -- basically you get what you pay for (in CPU time) because the ΔE are all small -
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I'm really honored to be representing @AvogadroChem and open chemistry in general as part of @codacy Pioneers. I'm very curious to see how we can continue to grow both #openscience as a community as well as code quality.
Introducing Our 2023 Codacy Pioneers! 🎉 First, we'd like to thank everyone who applied to participate in our inaugural Codacy Pioneers fellowship! Congratulations to our 13 fellows! Check out the link to learn more about them and their projects.
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@nathanbroon @austinjtripp @lewischewis @marwinsegler @janhjensen Yep. 💯 This. GAs are easy to set up, don't require a training set a priori .. but you do have to decide on a good function to optimize. (Of course the same can be said for generative NN.)
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@olexandr @CarnegieMellon @CMU_Chem @Pitt_Chemistry Did I mention @PittCRC has a really nice university-wide cluster, great staff, and recent NSF MRI and NIH equipment grants? It's a great place for #compchem
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@Prashant940729 @Pitt_Chemistry Of course. We have no restrictions on nationality or citizenship and have hired faculty from around the world. All details are available at the links provided.
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@mujeerahmedx @akhade_saurabh @AvogadroChem @OpenBabel_org @OpenChem We post a list of ideas on our wiki, eg for this year:
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@CzodrowskiPaul @AnthonyC1Nash @janhjensen @LindorffLarsen @baoilleach Open Babel works from a set of SMIRKS transformations - mostly on amino acid transforms. It's not intended to be a general model like @CzodrowskiPaul If others have more SMIRKS protonation rules for Babel (or can point me at lists), I'd be happy to add them.
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RT @Pitt_Chemistry: Excited that @kenneylab will be joining us in Jan. '24, focusing on microbial systems to catalyze new chemistry in the…
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Last year, @greensteinbri published v1 of our OPEP model for predicting the performance of organic #solar using #compchem - this is v2 and shows tandem devices can have great performance We're working on v3 soon (even bigger!) - happy to collaborate w/ both experiment and theory
Work by @greensteinbri @ghutchis @Pitt_Chemistry establishes one of the largest data sets of non-fullerene acceptors, a new ML-derived model of device PCE & uses them to derive new tandem solar cell designs with non-overlapping optical absorption spectra.
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Great story from @NPR this morning about the challenges for Black and Hispanic pre-med students. I see it every semester in #chemistry classes here. "I was always working, because I didn't have money and I was a work-study student." Congrats to Dr. Spigner on graduation!
I will never get over this moment in my life 🤩🙌🏾 Full article dropped this morning!
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@andrewwhite01 Having some reliable data in non-aqueous solubility would be great for organic materials. Would be interesting to see how the recent Green-group solubility model tests on this new data
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