Prof. Amir Karton @Lab_initio

iChem Therefore iAm. #Compchem in education, research, and innovation. Advocating for #WomenInChemistry, #FundamentalScience and #QuantumChemistry labinitio.org NSW, Australia Joined October 2014

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Renana Poranne @Aromaticist

6 days ago

🎶 If you like it - put a ring on it! 🎵 But... where?? 🤔 Alex's (@awahab_pg) new paper maps the rules of the game for pyrene-based systems! 🥳 From Rings to Properties: Understanding the Effect of Annelation on Pyrene pubs.acs.org/doi/10.1021/ac…

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Prof. Amir Karton @Lab_initio

2 weeks ago

#CompChem + Experiment driving real-world impact! Collaborating with @Joshinano & Nobel Laureate Kostya Novoselov using @NCInews supercomputer, we found calcium ions + graphene oxide can boost atmospheric water harvesting 3×!💧⚙️ tinyurl.com/4eyrsvsd doi.org/10.1073/pnas.2…

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Kasimir Gregory @kasimirgregory

4 weeks ago

PAHAPS estimates PAH isomer energies from XYZ in seconds. Backed by our JCC study of 38k nonplanar PAHs: ΣDihedral (MAD ~3.6 kcal/mol), +HOMA (~2.5), +fitted xTB (~0.8). Open access: onlinelibrary.wiley.com/doi/10.1002/jc… #CompChem #Cheminformatics #PAH @Lab_initio

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Prof. Amir Karton @Lab_initio

a month ago

The largest snowfall in recorded history really made the @UniNewEngland campus look like Narnia. More photos from the day: labinitio.org/explore/armida… #UNE #Armidale #Snow #Australia

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Prof. Amir Karton @Lab_initio

a month ago

Yesterday's historic snowfall turned the @UniNewEngland campus into a true winter wonderland. Here are some photos from the incredible day: labinitio.org/explore/armida… #UNE #Armidale #Snow #Australia

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Kenji Takeda @ktakeda1

2 months ago

@Lab_initio @UniNewEngland Congratulations and thank you for being such a great partner with us @MSFTResearch

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Prof. Amir Karton @Lab_initio

2 months ago

Thrilled to receive the 2025 Research Collaboration Leadership Award from @UniNewEngland A huge thank you to all my incredible #CompChem and experimental collaborators — this award is for you! 🙏 Grateful to #UNE for fostering an environment of high-impact research partnerships

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DFT2026 Donostia/San Sebastián @dft2026eus

2 months ago

The 21st International Conference on Density Functional Theory and its Applications will take place in Donostia (Spain) from Aug 23–27, 2026. Save the dates! 🔬✨ dft2026.com #DFT2026 Check out the lineup of speakers:

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Frank Noe @FrankNoeBerlin

2 months ago

Ryota @ryotat and Cecilia @CecClementi. Work done at @MSFTResearch AI for Science! Check out the full paper here: science.org/doi/10.1126/sc…

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Jean-Philip Piquemal @jppiquem

2 months ago

Honored to join the Editorial Board of the Journal of Computational Chemistry #compchem onlinelibrary.wiley.com/journal/109698…

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JCIM & JCTC Journals @JCIM_JCTC

2 months ago

COMPAS-4: A Data Set of (BN)1 Substituted Cata-Condensed Polybenzenoid Hydrocarbons─Data Analysis and Feature Engineering pubs.acs.org/doi/10.1021/ac… @Sabyasa13824679 @Aromaticist #JCIM Vol65 Issue11 #ChemicalInformation

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Piotr Piecuch @PiecuchPiotr

2 months ago

WATOC 2025 ended a few days ago. The Organizers did a great job! Here’s my last WATOC 2025 picture, taken during a banquet. The 2 people to my left: Profs. Katharina Boguslawski (winner of the 2022 Dirac Medal) and Pawel Tecmer from the Nicolaus Copernicus University in Toruń, 🇵🇱

Piotr Piecuch @PiecuchPiotr

2 months ago

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Piotr Piecuch @PiecuchPiotr

2 months ago

After WATOC 2025, I relocated to Menton, 🇫🇷, to attend the annual meeting of IAQMS (iaqms.org/index.php). After electing new members & selecting the 2025 medalist, we had a nice dinner. Here I am with 2 legends of electronic structure theory: Profs. Hardy Gross & Rod Bartlett

Piotr Piecuch @PiecuchPiotr

2 months ago

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Prof. Amir Karton @Lab_initio

2 months ago

Fantastic news. Huge congratulations, Gershom, on your election to the IAQMS and on receiving the Schrödinger Medal at WATOC. Very well deserved! #compchem

Weizmann Institute @WeizmannScience

2 months ago

Fantastic news. Huge congratulations, Gershom, on your election to the IAQMS and on receiving the Schrödinger Medal at WATOC. Very well deserved! #compchem

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Prof. Amir Karton @Lab_initio

2 months ago

Thank you so much @DanTMajor1, much appreciated!

Dan T Major @DanTMajor1

2 months ago

Thank you so much @DanTMajor1, much appreciated!

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Microsoft Research @MSFTResearch

2 months ago

Microsoft Research invites organizations of all sizes to join the DFT Research Early Access Program to explore the potential of our new Skala functional and accelerate innovation across industries through faster and more accurate density functional theory. msft.it/6012SFjGr

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Peter Lee @peteratmsr

2 months ago

If you are part of a team or organization that is doing advanced materials design, chemical engineering, or biomolecule design, please consider joining the early access program @MSFTResearch for our Skala DFT functional.

Microsoft Research @MSFTResearch

2 months ago

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Prof. Amir Karton @Lab_initio

2 months ago

Need to quickly view XYZ coordinates without opening heavy software? Here's a simple online tool: just paste your xyz coordinates and see the 3D molecule A perfect resource for students, educators, and chemists 👉 labinitio.org/xyzview/ #CompChem #ChemEd #AcademicTwitter

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Sebastian Kozuch Comp Chem 🎗️ @KozuchSebastian

2 months ago

Remember the old story of the non-classical norbornyl cation?🤔 It can also be classical, and it can react by Quantum Tunneling!🙀 And wait until you hear about the effect of putting it into an electric field...⚡️ pubs.acs.org/doi/10.1021/ac… Proudly part of Phys Org Chem JOC Issue⚗️

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Lars Goerigk @lgoer_compchem

2 months ago

And thus ends an amazing #watoc2025 in beautiful Oslo. 6 great days full of wonderful advances and applications in Theoretical and Computational Chemistry. Can’t wait for #watoc2028 in Mérida, Mexico.