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#computationalchemistry

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Maciej Spiegel<p>📢 New paper out in The Journal of Physical Chemistry B with Dr. Adam Kowalczyk!</p><p>By combining DPPH/FRAP assays with quantum mechanical modeling, we investigated how structural modifications—aglycone, glycoside, or glucuronide—influence flavonoid antioxidant performance.</p><p>🔗 <a href="https://doi.org/10.1021/acs.jpcb.5c03338" rel="nofollow noopener" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">doi.org/10.1021/acs.jpcb.5c033</span><span class="invisible">38</span></a><br><a href="https://mastodon.social/tags/chemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemistry</span></a> <a href="https://mastodon.social/tags/DFT" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>DFT</span></a> <a href="https://mastodon.social/tags/antioxidants" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>antioxidants</span></a> <a href="https://mastodon.social/tags/naturalproducts" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>naturalproducts</span></a> <a href="https://mastodon.social/tags/computationalchemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>computationalchemistry</span></a> <a href="https://mastodon.social/tags/flavonoids" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>flavonoids</span></a> <a href="https://mastodon.social/tags/science" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>science</span></a></p>
Mircea<p><a href="https://masto.ai/tags/Introdiction" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Introdiction</span></a> : I'm a mathematician moving towards data science topics, based in Chile. Some interests:<br><a href="https://masto.ai/tags/geometry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>geometry</span></a> <a href="https://masto.ai/tags/datageometry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>datageometry</span></a> <a href="https://masto.ai/tags/discretegeometry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>discretegeometry</span></a> <a href="https://masto.ai/tags/materialscience" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>materialscience</span></a> <br><a href="https://masto.ai/tags/hyperbolicneuralnetwork" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>hyperbolicneuralnetwork</span></a><br><a href="https://masto.ai/tags/GraphNeuralNetwork" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>GraphNeuralNetwork</span></a> <a href="https://masto.ai/tags/GNNs" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>GNNs</span></a><br><a href="https://masto.ai/tags/topology" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>topology</span></a> <a href="https://masto.ai/tags/TDA" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>TDA</span></a> <a href="https://masto.ai/tags/metricspaces" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>metricspaces</span></a><br><a href="https://masto.ai/tags/equivariantneuralnetwork" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>equivariantneuralnetwork</span></a> <a href="https://masto.ai/tags/enns" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>enns</span></a> <a href="https://masto.ai/tags/convolutionalneuralnetwork" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>convolutionalneuralnetwork</span></a> <a href="https://masto.ai/tags/networkscience" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>networkscience</span></a> <br><a href="https://masto.ai/tags/computationalchemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>computationalchemistry</span></a> <a href="https://masto.ai/tags/dft" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>dft</span></a> <a href="https://masto.ai/tags/pinns" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>pinns</span></a><br><a href="https://masto.ai/tags/optimaltransport" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>optimaltransport</span></a> <br><a href="https://masto.ai/tags/learningTheory" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>learningTheory</span></a> <a href="https://masto.ai/tags/generalization" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>generalization</span></a> <br><a href="https://masto.ai/tags/expressivity" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>expressivity</span></a> <br><a href="https://masto.ai/tags/marinescience" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>marinescience</span></a> <a href="https://masto.ai/tags/biodiversity" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>biodiversity</span></a> <a href="https://masto.ai/tags/oceanscience" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>oceanscience</span></a> <br><a href="https://masto.ai/tags/phylogenetics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>phylogenetics</span></a></p>
Jeff Martin<p>Now that our instance has a higher size limit for toots, time for a re-<a href="https://gladtech.social/tags/introduction" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>introduction</span></a>. This time with more hashtags!</p><p>Hi! I'm Jeff. :blobcatwave: </p><p>I've been a software engineer since around 1999 I guess. I started with <a href="https://gladtech.social/tags/WebDev" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>WebDev</span></a> back in the early days of applets, DHTML, and Flash. I've since moved on to <a href="https://gladtech.social/tags/FullStack" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>FullStack</span></a> work on just about anything that has a compiler or an interpreter. I've even recently dabbled in <a href="https://gladtech.social/tags/PCB" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>PCB</span></a> design and <a href="https://gladtech.social/tags/3DPrinting" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>3DPrinting</span></a>.</p><p>My software specialties are in high performance computing <a href="https://gladtech.social/tags/HPC" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>HPC</span></a>, <a href="https://gladtech.social/tags/GPGPU" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>GPGPU</span></a>, and <a href="https://gladtech.social/tags/ComputationalChemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>ComputationalChemistry</span></a>. Although I usually enjoy any programming problem with a good challenge to it. I spent waaay too much time in school and got all the degrees in computer science. I still work in <a href="https://gladtech.social/tags/academia" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>academia</span></a> part-time writing research software.</p><p>My favorite programming languages at the moment are <a href="https://gladtech.social/tags/Rust" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Rust</span></a> and <a href="https://gladtech.social/tags/Kotlin" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Kotlin</span></a>. Although, I've spent a lot of time writing <a href="https://gladtech.social/tags/Javascript" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Javascript</span></a> lately. With the right tooling it's not completely terrible.</p><p>More recently, I've been interested in online <a href="https://gladtech.social/tags/privacy" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>privacy</span></a>, <a href="https://gladtech.social/tags/cryptography" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>cryptography</span></a>, and <a href="https://gladtech.social/tags/SocialNetworks" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>SocialNetworks</span></a>.</p>
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