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@zwijcompchem.bsky.socialSep 24, 2026, 10:10 PM

Great event in the department yesterday to celebrate the retirement of Prof. Sally Price FRS #chemsky #compchem

A picture of Sally giving a talk about her career A picture of Sally giving a talk about her career A picture of Sally giving a talk about her career
@jppiquem.bsky.socialSep 24, 2026, 5:27 PM

Check out the "Behind the Paper " blog in the Nature Physics community. #quantumcomputing #compchem
communities.springernature.com/posts/an-opt...

@mbarbatti.bsky.socialSep 24, 2026, 5:52 AM

#VISTAtalks on #CompChem
Wed 30 Sep, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing
* Granucci, Univ Pisa: Azobenzene TRPES via surface hopping
* Recio-Poo, Univ Barcelona: Nonadiabatic TiO2 dynamics: size, environment & fluxionality
quantum-dynamics-hub.github.io/VISTA/

@rahmlab.bsky.socialSep 23, 2026, 8:43 AM

PhD position at Chalmers University of Technology in 🇸🇪: computational materials design of carbon- and oxygen-based conductors!
@chemjobber.bsky.social @thephdplace.bsky.social
#PhDposition #CondensedMatter #CompChem #ChemSky #AcademicSky
www.chalmers.se/en/about-cha...

@jppiquem.bsky.socialSep 21, 2026, 3:41 PM

#compchem #quantumcomputing New paper published in Physical Review research: "Practical protein-pocket hydration-site prediction for drug discovery on a quantum computer". Great collaboration with @qubit-pharma.bsky.social and Q-CTRL!

journals.aps.org/prresearch/a...

@jppiquem.bsky.socialSep 18, 2026, 5:24 AM

New paper in Digital Discovery:
"Real‑Space Chemistry on Quantum Computers: A Fault‑Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension." Great work from C. Féniou & nice collab with E. Giner. #compchem #quantumcomputing @qubit-pharma.bsky.social #openaccess
doi.org/10.1039/D6DD...

@zwijcompchem.bsky.socialSep 17, 2026, 12:37 PM

Happy to have contributed with calculations to this paper by the Meysman group at the University of Antwerp studying the nickel thiolate oligomers responsible for electron transport in cable bacteria #chemsky #compchem

www.nature.com/articles/s41...

@iocbprague.bsky.socialSep 16, 2026, 2:23 PM

🪙 How does tyrosinase convert phenols into quinones? Though this binculear copper enzyme has been studied for decades, latter stages in its catalytic cycle remained elusive...

🧵

#IOCB #IOCBPrague #czechscience #catalysis #ACScatalysis #tyrosinase #melanin #enzymes #bioinorganicchem #compchem

@nicolasn.bsky.socialSep 15, 2026, 1:51 AM

I made a small update, calculating the step where an amine attacks an activated acetylester, coupled to proton abstraction bay carbonate. This is just a clip of the MD at several constrained N-C distances.
#compchem #chemsky 🧪
youtu.be/eiDxQvySQgo

@paologoverna.bsky.socialSep 13, 2026, 8:37 PM

Working on molecular similarity or virtual screening? I’d love to hear your perspective — let’s discuss it in Messina!

#MedChem #CompChem #CompChemSky #DrugDiscovery

@poll.blueSep 12, 2026, 3:45 PM

Poll results after 24 hours: We've been working on an internal-coordinate / z-matrix editor. How should we name it? #compchem (Keep in mind we need to translate into multiple languages) 1️⃣ Z-Matrix Editor 🟦🟦🟦🟦🟦🟦⬜️⬜️⬜️⬜️ (10) 2️⃣ Internal Coordinate Editor 🟦🟦🟦🟦⬜️⬜️⬜️⬜️⬜️⬜️ (8)

@avogadro.ccSep 11, 2026, 3:45 PM

We've been working on an internal-coordinate / z-matrix editor. How should we name it? #compchem (Keep in mind we need to translate into multiple languages)

1️⃣ Z-Matrix Editor
2️⃣ Internal Coordinate Editor

📊 Show results

@cortogantese.bsky.socialSep 11, 2026, 11:26 AM

There will come a day that I write computatational correct on the first try.

Today is not that day. #compchem #theochem 👨‍💻🧪

@faccts.deSep 11, 2026, 9:10 AM

Meet us at #STC2026 in Graz!

We’re looking forward to seeing familiar faces and welcoming new members to the #ORCA family. Stop by our booth to talk with the team about ORCA, our Python interface #OPI, and your research.

See you in Graz!

#FACCTs #ChemSky #CompChem #DFT #QuantumChem #Python

FACCTs at the STC 2026
@mbarbatti.bsky.socialSep 10, 2026, 6:54 AM

Je cherche un·e collègue intéressé·e par un projet ANR PRC en dynamique des états excités / non adiabatique, avec une expertise en dynamique quantique, idéalement MCTDH. Le projet est déjà bien avancé et la coordination reste ouverte. N’hésitez pas à me contacter. #compchem 🧪

@mbarbatti.bsky.socialSep 10, 2026, 6:47 AM

#VISTAtalks on #CompChem 🧪
Wed 16 Sep, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing

* Wang, Zhejiang Univ: Detailed complementary consistency in mixed QC NAMD
* Bezabih, BGSU: Strain-driven photochemical reactivity of a small molecule
quantum-dynamics-hub.github.io/VISTA/

@martinvoegele.bsky.socialSep 9, 2026, 5:32 PM

Now published: We used FEP to classify integrin-binding ligands as "opening" or "closing" which can help design safe small-molecule inhibitors as potential new therapeutics.
doi.org/10.1021/jacs...

#Science #Integrin #DrugDiscovery #CompChem 👨‍💻🧪⚗

A Table of Contents (TOC) graphic illustrating the conformational preference classification of integrin-binding ligands. The left panel shows a thermodynamic cycle where a green ligand binds to a blue "closed integrin" with a free energy of Delta-G closed, or to an orange "open integrin" with a free energy of Delta-G open. A horizontal arrow with a question mark represents the conformational transition between the ligand-bound states, governed by the difference of binding affinities to the respective states. The right panel features a scatter plot ranking ligands along an energy axis from -50 to -10 kcal/mol. A dashed vertical boundary at roughly -18 kcal/mol separates the molecules into two distinct groups based on their conformational impact: "opening ligands" depicted as orange circles at lower energy values, and "closing ligands" depicted as blue squares at higher energy values.
@gloriusgroup.bsky.socialSep 9, 2026, 1:51 PM

Our open-access review in Angewandte Chemie Novit is out! ML in organic chemistry can feel overwhelming, so we wrote a practical guide to help chemists actually solve synthesis problems today - no heavy algorithm talk needed:
onlinelibrary.wiley.com/doi/10.1002/...

#machinelearning #compchem

@quantumalicante.bsky.socialSep 9, 2026, 12:13 PM

The Quantum Chemistry group of @ua.es welcomes a new server!

#Gigabyte server R263-Z34-AAH1
#AMD Turín 9755 (128 cores)
#Kingston memory (756GB)

Funded by @ageinves.bsky.social

@chemortuno.bsky.social Let’s enjoy it!

#theochem #compchem #quantumchem

@orgbiomolchem.rsc.orgSep 8, 2026, 2:22 PM

🔓Take a look in our latest issue at this #OpenAccess paper from Jolene P. Reid, Michael O. Wolf & co. investigating the photophysics of click-functionalized 2,2′-bithienyl flexible Lewis pairs #orgchem #compchem

📍 @science.ubc.ca
doi.org/10.1039/d6ob...