7 Aug 2026, 18:40 UTC306 views3 reactionsread 8 August 2026 https://www.science.org/content/article/dna-could-act-famed-gravity-defying-pump?utm_campaign=NewsfromScience&utm_medium=ownedSocial&utm_source=twitter&__cf_chl_tk=wG77t99g.9yFywhIhxFl.dPys9wK.97C4QRp0MRkaPc-1786127794-1.0.1.1-PIlo.XeCKIrEQO9bJRUW1gfUgZQsvtgw7IljL7vq.9U
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7 Aug 2026, 00:53 UTC469 views8 reactionsread 8 August 2026 ⚛️ Quantum ESPRESSO 7.6 has been released!
Some notable additions in this release:
• EPW 6.1, including:
GPU offloading via CUDA, OpenACC and OpenMP
Two-level parallelisation using images and pools, on both coarse and fine grids
Support for DFPT+U
Support for LSDA
• NLCC support for norm-conserving pseudopotentials with meta-GGA functionals
• Support for ONCV pseudopotentials with r²SCAN, using a model atomic kinetic…
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4 Aug 2026, 20:35 UTC675 views15 reactionsread 8 August 2026 Fun Fact of the Day
For 50 electrons distributed among 100 spin orbitals, the full determinant space contains
C(100,50) = 100,891,344,545,564,193,334,812,497,256
determinants, approximately 1.01 × 10²⁹. The corresponding one-particle reduced density matrix contains only 100² = 10,000 elements. That compression is enormous, but the 1RDM alone does not uniquely specify a general interacting wavefunction without an e…
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3 Aug 2026, 12:58 UTC884 views8 reactionsread 8 August 2026 https://www.youtube.com/watch?v=4CHuIyW1oNg
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28 Jul 2026, 09:51 UTC≈1,330 views16 reactionsread 8 August 2026 🔬 PySCF v2.14.0 has been released
The new version substantially expands PySCF’s capabilities for many-body electronic structure, multireference calculations, periodic systems, and relativistic methods.
Main additions:
• Molecular Bethe–Salpeter equation (BSE) calculations, supporting restricted and unrestricted GW references
• New G₀W₀, self-consistent GW, and periodic GW developments, with improved CPU and memory e…
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22 Jul 2026, 00:08 UTC≈1,390 views10 reactionsread 8 August 2026 https://www.chemistryworld.com/news/boron-equivalent-of-buckminsterfullerene-finally-observed-after-decades-of-research/4023612.article?utm_source=cw_reaction&utm_medium=email&utm_campaign=cw_newsletters
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20 Jul 2026, 13:53 UTC≈1,380 views7 reactionsread 8 August 2026 https://www.youtube.com/watch?v=w0cshQOvA7M
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16 Jul 2026, 19:44 UTC≈1,650 views12 reactionsread 8 August 2026 OpenClatura: an open-source structure-to-name tool
OpenClatura is a new open-source Python package for generating systematic chemical names from SMILES.
Developed by Adrian Mirza, Kevin Maik Jablonka, and Rostislav at LAMA Lab, it aims to provide an open and inspectable alternative to structure-to-name tools such as ChemDraw’s naming functionality.
OpenClatura uses a rule-based approach, exposes intermediate namin…
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15 Jul 2026, 18:14 UTC≈1,300 views6 reactionsread 8 August 2026 🚀 CP2K v2026.2 released
Main new features:
• DFT+U, Löwdin analysis and Harris functional with k-points
• k-point symmetry reduction and wavefunction extrapolation
• ACE acceleration for HFX/ADMM
• Broadened DOS/PDOS with k-point projections
• Brownian-chain molecular dynamics for path integrals
• Fixed-volume cell optimization
• Improved NEB output and CIF/EXTXYZ structure export
• CUDA-accelerated Hartree–Fock exch…
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13 Jul 2026, 10:58 UTC≈1,340 views8 reactionsread 8 August 2026 https://youtu.be/uqg7_kiOFhY?is=KsK7_8H4R9qH1qjX
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11 Jul 2026, 15:44 UTC≈1,320 views7 reactionsread 8 August 2026 https://youtu.be/wKthfJEkMT0?is=K6FFSTFrU4fxWJjf
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10 Jul 2026, 15:33 UTC≈1,410 views6 reactionsread 8 August 2026 https://www.youtube.com/watch?v=7tevU4Cu4XE
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Showing the 12 most recent of 22 posts we hold for @CompChemGroup. View and reaction counts are the latest single reading for each post, not a live figure, and a recent post is still accumulating both. A view count marked ≈ was rounded by Telegram before we ever saw it — t.me prints views in full below 1,000 and to three significant figures above, so ≈1,200,000 means somewhere between 1,150,000 and 1,249,999. Unmarked counts are exact. Text is reproduced from the public post preview and truncated for length.