#compchem #compchemsky An initiative towards better representation in high-pressure research (J. Contreras-García)
www.nature.com/articles/s41...
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#compChem
Latest posts tagged with #compChem on Bluesky
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Posts tagged #compChem
#RobSelects paper of the week J_A_C_S: Discovering approximate non-iterative algorithms for matrix-based electronic structure calculations via symbolic regression. #compchem https://doi.org/10.1021/jacs.5c22323
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#RobSelects paper of the week J_A_C_S: Discovering approximate non-iterative algorithms for matrix-based electronic structure calculations via symbolic regression. #compchem https://doi.org/10.1021/jacs.5c22323
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Photo of "Virtual Crystals" stand with computers running a simple game called make a crystal
A successful day of #compchem outreach done!
Me and @stochasticchemist.bsky.social ran our new "Virtual Crystals" activity to teach some of the ideas behind crystal structure prediction
Sadly no photo from the end, but I did remember one at the start
#chemsky
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🚀 VOTCA-XTP 2026 released
New version of the open-source VOTCA toolkit for simulations of electronic excitations and charge transport in molecular materials.
github.com/votca/votca/...
#CompChem #OpenSource
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Tesei, Pesce & Lindorff-Larsen (2026) Computational design of intrinsically disordered proteins. Curr Opin Struct Biol 96:103210 #IDP #biophys #CompBiol #StructBiol #biophys #CompChem #chemsky 🧪
doi.org/10.1016/j.sb...
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⏳1 day left! Nominations close on 13 March at 11:59 pm for the 2026 Chemical Science Lectureship in digital chemistry. See rsc.li/chemsci-lectureship26 for details about eligibility and how to nominate. We look forward to receiving your nomination. #CompChem #MLChem #AIChem #MachineLearning
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New paper out
@chemicalscience.rsc.org! 🚀
Simulating enzyme catalysis with electrostatically embedded machine learning potentials
Paper: pubs.rsc.org/en/content/a...
Code & data: github.com/chemle/emle-...
#CompChem
#Enzymes
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⏳2 days to go! Nominations close on 13 March for the 2026 Chemical Science Lectureship in digital chemistry. See rsc.li/chemsci-lectureship26 for details about eligibility and how to nominate. We look forward to receiving your nomination. #CompChem #MLChem #AIChem #MachineLearning
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What's the role of glycans during adsorption on polarizable surfaces? Our work shows "dual capacity" acting either as a glue that enhances glycoprotein adsorption strength through dynamic-tethering patterns or as a blocking element that prevents protein-surface interactions #compchem @pubs.acs.org
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⏳3 days to go! Nominations for the 2026 Chemical Science Lectureship in digital chemistry close on 13 March. See rsc.li/chemsci-lectureship26 for details about eligibility and how to nominate. #CompChem #MLChem #AIChem #MachineLearning
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The CoReACTER is still looking to hire a PhD student (4 years, start Sept. 1, 2026) to work on multi-scale modeling of Li-ion and Na-ion batteries!
Apply by May 1, 2026.
⚗️ 🧪 #CompChem #BattChat #PhDjobs #PhDSky #WomenInSTEM #LGBTQSTEM #BlackInSTEM #diversityinSTEM #LatinxSTEM #disabledinSTEM
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PhD opening in Trujillo Group @manchester.ac.uk
Fully funded EPSRC DTP on automated mechanistic studies in catalysis!
Collab Dr Alegre-Requena (Zaragoza).
July/Oct 2026 start.
Details/apply: www.findaphd.com/phds/project...
#phd #catalysis #compchem #ml
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⏳4 days to go! Send us your nomination for the 2026 Chemical Science Lectureship in digital chemistry by 13 March! See rsc.li/chemsci-lectureship26 for details about eligibility and how to nominate. We look forward to receiving your nomination.
#CompChem #MLChem #AIChem #MachineLearning
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Freshly out in JPCB, our new article wit the Dodani lab where we use bioinformatics and constant pH MD simulations to discover a new anion-sensitive FP, complete with a new binding position and entry pathway. pubs.acs.org/doi/10.1021/... #compchem #chemsky
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🧪 💻 During my stay in Athens, I will work with Prof. Efstratios Stratikos on the target identification on which p-cymene exerts its anticancer action.
✨ Excited for the next steps and ready to do some amazing science!
#MSCA #compchem #CircularBioeconomy #AntiCancer
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Worked on some plugin examples for the upcoming @avogadro.cc 2.0 release.
I think we're at 12 as of tonight... woudn't be surprised if we get to at least double that by the end of the month.
Any requests?
- electrostatics
- energies / potentials
- file formats
- commands / builders
#compchem
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Screenshot of a molecule with a dialog box labeled "Partial Charges" indicating a popup menu with items: ABCG2, AM1-BCC, EEM, EEM 20215, EEQ, EEQ-BC, EQEq, Gasteiger, MMFF94 in front of text label "Colormap" and a button labeled "OK"
Coming soon... electrostatic model plugins 👀
#openscience #compchem
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Check out this paper by Thiago H. Doring at the Federal University of Santa Catarina describing a new cloud-based web tool for virtual screening and early-stage prediction of acetylcholinesterase inhibitors using machine learning #compchem #orgchem
Read it here🔽
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Dr. Vishaka Pathiranage celebrating her successful defense with a cake
Dr. Vishaka Pathiranage celebrating with members of the Walker Lab
PhD celebration cake
Congratulations to Dr. Vishaka Pathiranage! The new doctor successfully defended her dissertation yesterday at #wsuchemistry. Vishaka is the very first PhD from the Walker Lab! #PhDdone #compchem #ChemSky @arwalker.bsky.social
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⏳There is one week left to send us your nomination for the 2026 Chemical Science Lectureship in digital chemistry! See rsc.li/chemsci-lectureship26 for details about eligibility and how to nominate.
#CompChem #MLChem #AIChem #MachineLearning
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🔬 ML screening of pyrimidine–pyrazole corrosion inhibitors (Fatriansyah et al., 2025).
Using 5,000+ alvaDesc descriptors, XGBoost (150 selected features) achieved R² = 96.5% for EHOMO prediction, closely matching DFT (R² = 95.7%).
📄 doi.org/10.1109/ISRI...
#compchem #chemsky
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The team of Editors of Theor. Chem. Acc. (@springernature.com) is pleased to present the Editor’s Choice Collection (high-quality and relevant manuscripts) for the first quarter of the year 2026. Congratulations to all authors!
link.springer.com/collections/...
#theochem #compchem #quantumchem
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Our latest paper, “Spin Coupling in Symmetric and Asymmetric Allyl and Phenalenyl Diradicals Bridged by an Inverted Singlet-Triplet System,” has just been published in J. Phys. Chem. A.
pubs.acs.org/doi/10.1021/...
Kudos to @mtbarreca01.bsky.social for the great work on this project!
#compchem
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The last paper of Eimear Madden's PhD is now published in @pccp.rsc.org doi.org/10.1039/D5CP... in which we compare and contrast using many-body pertubation theory the optoelectronic properties of group IV -carbon, silicon and germanium- nanoparticles. #chemsky #compchem
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I don’t think I could have asked for a better position #Compchem Thank you for having me, #CompchemSky ☺️
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Multireference Methods for Chemistry and Materials Science: Automated Active Spaces, Efficient Dynamic Correlation, and Extended Systems | ChemRxiv chemrxiv.org/doi/full/10.... #compchem
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Grand Challenges for Predictive Modeling in Small Molecule Drug Discovery | ChemRxiv chemrxiv.org/doi/full/10.... #compchem
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