December 14, 2024 at 2:07 PM
Obituary for computational chemistry pioneer Martin Karplus in the New York Times (gift link).
#CompChem #ChemSky 🧪
www.nytimes.com/2025/01/13/s...
#CompChem #ChemSky 🧪
www.nytimes.com/2025/01/13/s...
Martin Karplus, Chemist Who Made Early Computers a Tool, Dies at 94 (Gift Article)
Proving skeptics wrong, he shared a Nobel Prize in 2013 for using computers to better understand chemical reactions and biological processes.
www.nytimes.com
January 14, 2025 at 2:57 AM
Obituary for computational chemistry pioneer Martin Karplus in the New York Times (gift link).
#CompChem #ChemSky 🧪
www.nytimes.com/2025/01/13/s...
#CompChem #ChemSky 🧪
www.nytimes.com/2025/01/13/s...
Proudly over one year (!!) under review. @chemrxiv.bsky.social preprint: "AIMNet2: A Neural Network Potential to Meet your Neutral, Charged, Organic, and Elemental-Organic Needs". Loooong time in the works...so excited to share this with #compchem #chemsky chemrxiv.org/engage/chemr...
November 30, 2024 at 5:07 PM
Proudly over one year (!!) under review. @chemrxiv.bsky.social preprint: "AIMNet2: A Neural Network Potential to Meet your Neutral, Charged, Organic, and Elemental-Organic Needs". Loooong time in the works...so excited to share this with #compchem #chemsky chemrxiv.org/engage/chemr...
October 1, 2026 at 6:12 PM
A starter pack on the molecular theoretical quantum world.
#compchem #molphys #theochem 🧪
go.bsky.app/UGFPoE2
#compchem #molphys #theochem 🧪
go.bsky.app/UGFPoE2
November 16, 2024 at 10:13 PM
A starter pack on the molecular theoretical quantum world.
#compchem #molphys #theochem 🧪
go.bsky.app/UGFPoE2
#compchem #molphys #theochem 🧪
go.bsky.app/UGFPoE2
Hi #Chemsky, hi #compchem
Time for an re-introduction. I am Janine. I work on materials informatics topics @bamresearch.bsky.social and @uni-jena.de . I mostly work from Berlin.
We (my awesome research group and I) try to connect quantum-chemical bonding descriptors with materials properties.
Time for an re-introduction. I am Janine. I work on materials informatics topics @bamresearch.bsky.social and @uni-jena.de . I mostly work from Berlin.
We (my awesome research group and I) try to connect quantum-chemical bonding descriptors with materials properties.
November 13, 2024 at 9:34 PM
Hi #Chemsky, hi #compchem
Time for an re-introduction. I am Janine. I work on materials informatics topics @bamresearch.bsky.social and @uni-jena.de . I mostly work from Berlin.
We (my awesome research group and I) try to connect quantum-chemical bonding descriptors with materials properties.
Time for an re-introduction. I am Janine. I work on materials informatics topics @bamresearch.bsky.social and @uni-jena.de . I mostly work from Berlin.
We (my awesome research group and I) try to connect quantum-chemical bonding descriptors with materials properties.
I have some bittersweet news: I won't be starting my faculty career in the Chemical Engineering Department at Carnegie Mellon University. Come Sept., I will be joining the School of Chemistry at @ucddublin.bsky.social as an Ad Astra Fellow and Asst. Prof. of "digital chemistry".
#ChemSky #CompChem
#ChemSky #CompChem
May 29, 2025 at 3:00 PM
I have some bittersweet news: I won't be starting my faculty career in the Chemical Engineering Department at Carnegie Mellon University. Come Sept., I will be joining the School of Chemistry at @ucddublin.bsky.social as an Ad Astra Fellow and Asst. Prof. of "digital chemistry".
#ChemSky #CompChem
#ChemSky #CompChem
Welcome to all the newcomers to #ChemSky 🧪
I don't post much, but you'll get a dose of #compchem and materials discovery, a bit of #machinelearning (with skepticism) and some sprinkling of #Pittsburgh (including @pitt.bsky.social and @pittchem.bsky.social)
Enjoy some recent @avogadro.cc renders
I don't post much, but you'll get a dose of #compchem and materials discovery, a bit of #machinelearning (with skepticism) and some sprinkling of #Pittsburgh (including @pitt.bsky.social and @pittchem.bsky.social)
Enjoy some recent @avogadro.cc renders
November 15, 2024 at 9:09 PM
Welcome to all the newcomers to #ChemSky 🧪
I don't post much, but you'll get a dose of #compchem and materials discovery, a bit of #machinelearning (with skepticism) and some sprinkling of #Pittsburgh (including @pitt.bsky.social and @pittchem.bsky.social)
Enjoy some recent @avogadro.cc renders
I don't post much, but you'll get a dose of #compchem and materials discovery, a bit of #machinelearning (with skepticism) and some sprinkling of #Pittsburgh (including @pitt.bsky.social and @pittchem.bsky.social)
Enjoy some recent @avogadro.cc renders
On average, this halide #perovskite is cubic, but locally it dances. Beautiful visualisation (with time averaging) by Will Baldwin using www.ovito.org based on Atomic Cluster Expansion force fields reported in onlinelibrary.wiley.com/doi/full/10.... #CompChem #CompChemSky
November 21, 2024 at 8:54 AM
On average, this halide #perovskite is cubic, but locally it dances. Beautiful visualisation (with time averaging) by Will Baldwin using www.ovito.org based on Atomic Cluster Expansion force fields reported in onlinelibrary.wiley.com/doi/full/10.... #CompChem #CompChemSky
Since things are really heating up here, let me share a personal favorite: The "Best-Practice DFT" article by Markus, Andreas, Stefan @grimmelab.bsky.social, and myself. We cast 50+ years of collective experience into "a travelers guide to modern #compchem". Enjoy the ride: doi.org/10.1002/ange...
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
Many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. Most of these quantum-chemical calculatio...
doi.org
November 16, 2024 at 5:59 PM
Since things are really heating up here, let me share a personal favorite: The "Best-Practice DFT" article by Markus, Andreas, Stefan @grimmelab.bsky.social, and myself. We cast 50+ years of collective experience into "a travelers guide to modern #compchem". Enjoy the ride: doi.org/10.1002/ange...
You try a "universal" machine learning force field and wonder why the wheels start falling off your simulations. A scroll through "homonuclear diatomics" on huggingface.co/spaces/atomi... is informative! #CompChem #CompChemSky
November 17, 2024 at 9:53 AM
You try a "universal" machine learning force field and wonder why the wheels start falling off your simulations. A scroll through "homonuclear diatomics" on huggingface.co/spaces/atomi... is informative! #CompChem #CompChemSky
Molecular simulations or AI models produce ever larger and more complex datasets. Comparing different conditions to find meaningful patterns is a bottleneck for many projects.
We address this with PENSA, a flexible open-source analysis library.
Now out in JCP:
doi.org/10.1063/5.02...
🧪 #CompChem
We address this with PENSA, a flexible open-source analysis library.
Now out in JCP:
doi.org/10.1063/5.02...
🧪 #CompChem
Systematic analysis of biomolecular conformational ensembles with PENSA
Atomic-level simulations are widely used to study biomolecules and their dynamics. A common goal in such studies is to compare simulations of a molecular system
doi.org
January 7, 2025 at 9:07 AM
Molecular simulations or AI models produce ever larger and more complex datasets. Comparing different conditions to find meaningful patterns is a bottleneck for many projects.
We address this with PENSA, a flexible open-source analysis library.
Now out in JCP:
doi.org/10.1063/5.02...
🧪 #CompChem
We address this with PENSA, a flexible open-source analysis library.
Now out in JCP:
doi.org/10.1063/5.02...
🧪 #CompChem
Our latest NSF CCAS collaboration with Prof. Noonan @cmuchemistry.bsky.social, Prof. Liu Pitt Chemistry, & Merck: Accurate Ring Strain Energy Predictions with #MachineLearning and Application in Strain-Promoted
Reactions #compchem #chemsky ChemRxiv preprint: chemrxiv.org/engage/chemrxi…
Reactions #compchem #chemsky ChemRxiv preprint: chemrxiv.org/engage/chemrxi…
November 19, 2024 at 2:23 PM
Our latest NSF CCAS collaboration with Prof. Noonan @cmuchemistry.bsky.social, Prof. Liu Pitt Chemistry, & Merck: Accurate Ring Strain Energy Predictions with #MachineLearning and Application in Strain-Promoted
Reactions #compchem #chemsky ChemRxiv preprint: chemrxiv.org/engage/chemrxi…
Reactions #compchem #chemsky ChemRxiv preprint: chemrxiv.org/engage/chemrxi…
Our review about crowding and condensates inside cells was accepted at JCIM!
🥳
#compchem
While the final version is not available, you can check the preprint:
chemrxiv.org/engage/chemr...
🥳
#compchem
While the final version is not available, you can check the preprint:
chemrxiv.org/engage/chemr...
November 28, 2024 at 12:23 PM
Our review about crowding and condensates inside cells was accepted at JCIM!
🥳
#compchem
While the final version is not available, you can check the preprint:
chemrxiv.org/engage/chemr...
🥳
#compchem
While the final version is not available, you can check the preprint:
chemrxiv.org/engage/chemr...
Hello bluesky, I'm a theoretical chemist at University of Bayreuth. My group works on atomistic modeling of energy materials with electronic structure methods and ML. I'm hoping to connect to other #compchem and #materials folks!
February 16, 2026 at 9:44 PM
Hello bluesky, I'm a theoretical chemist at University of Bayreuth. My group works on atomistic modeling of energy materials with electronic structure methods and ML. I'm hoping to connect to other #compchem and #materials folks!
Superbly interesting lecture on the past, present, and future developments in #DFT, #SQM, and #compchem in general by Stefan Grimme @grimmelab.bsky.social.
And it's freely available on #Youtube:
youtu.be/DYblj4DwFr8?...
And it's freely available on #Youtube:
youtu.be/DYblj4DwFr8?...
Density Functional Theory: The Natural Choice for Large Systems and Non-Experts
YouTube video by Vetenskapsakademien
youtu.be
December 20, 2024 at 11:12 AM
Superbly interesting lecture on the past, present, and future developments in #DFT, #SQM, and #compchem in general by Stefan Grimme @grimmelab.bsky.social.
And it's freely available on #Youtube:
youtu.be/DYblj4DwFr8?...
And it's freely available on #Youtube:
youtu.be/DYblj4DwFr8?...
Our latest ChemRxiv preprint, "Transferable #MachineLearning Interatomic Potential for Pd-Catalyzed Cross-Coupling Reactions" Collaboration with @nsf-ccas.bsky.social @gabegomes.bsky.social @bobbypaton.bsky.social chemrxiv.org/engage/chemr... #compchem #chemsky
March 18, 2025 at 2:12 PM
Our latest ChemRxiv preprint, "Transferable #MachineLearning Interatomic Potential for Pd-Catalyzed Cross-Coupling Reactions" Collaboration with @nsf-ccas.bsky.social @gabegomes.bsky.social @bobbypaton.bsky.social chemrxiv.org/engage/chemr... #compchem #chemsky
Hello! I'm posting this both here and on the X-rated site, let's see where it gets more re-posts 😇. We are looking for a research software engineer to help us develop (even) better code for #compchem #atomicscale #machinelearning. Check out the specs and apply!
www.epfl.ch/labs/cosmo/i...
www.epfl.ch/labs/cosmo/i...
Jobs
-
www.epfl.ch
December 3, 2024 at 11:56 AM
Hello! I'm posting this both here and on the X-rated site, let's see where it gets more re-posts 😇. We are looking for a research software engineer to help us develop (even) better code for #compchem #atomicscale #machinelearning. Check out the specs and apply!
www.epfl.ch/labs/cosmo/i...
www.epfl.ch/labs/cosmo/i...
🚨 Hello #machinelearning #compchem friends. After many months of careful coding, checking, optimization and renaming all classes, we are happy to announce torch-pme - a fast and flexible library to incorporate long-range physics into atomistic ML models.
December 5, 2024 at 11:28 AM
🚨 Hello #machinelearning #compchem friends. After many months of careful coding, checking, optimization and renaming all classes, we are happy to announce torch-pme - a fast and flexible library to incorporate long-range physics into atomistic ML models.
Twenty case studies showing theoretical predictions in chemistry that were later confirmed experimentally. #CompChem 🧪
doi.org/10.1515/pac-...
doi.org/10.1515/pac-...
When theory came first: a review of theoretical chemical predictions ahead of experiments
For decades, computational theoretical chemistry has provided critical insights into molecular behavior, often anticipating experimental discoveries. This review surveys twenty notable examples from t...
doi.org
May 31, 2025 at 2:45 PM
Twenty case studies showing theoretical predictions in chemistry that were later confirmed experimentally. #CompChem 🧪
doi.org/10.1515/pac-...
doi.org/10.1515/pac-...
Obviously a lot is going on (gestures widely)
Amid chaos, I cope by doing *something* -- anything. Lately, it's been coding for @avogadro.cc because it feels like some small change I can do myself
For *years* I've wanted to show electron density volumes .. little clouds ☁️☁️
#compchem
Amid chaos, I cope by doing *something* -- anything. Lately, it's been coding for @avogadro.cc because it feels like some small change I can do myself
For *years* I've wanted to show electron density volumes .. little clouds ☁️☁️
#compchem
January 30, 2026 at 9:49 PM
Obviously a lot is going on (gestures widely)
Amid chaos, I cope by doing *something* -- anything. Lately, it's been coding for @avogadro.cc because it feels like some small change I can do myself
For *years* I've wanted to show electron density volumes .. little clouds ☁️☁️
#compchem
Amid chaos, I cope by doing *something* -- anything. Lately, it's been coding for @avogadro.cc because it feels like some small change I can do myself
For *years* I've wanted to show electron density volumes .. little clouds ☁️☁️
#compchem
Today, I start as an Ad Astra Fellow @ucddublin.bsky.social, which means that today's my first day as a professor.
I don't know how to feel. This was my dream. It's what I worked for, and it finally happened! But I never thought it'd happen like this. (1/4)
#AcademicSky #NewPI #CompChem 🧪 ⚗️
I don't know how to feel. This was my dream. It's what I worked for, and it finally happened! But I never thought it'd happen like this. (1/4)
#AcademicSky #NewPI #CompChem 🧪 ⚗️
September 1, 2025 at 7:20 AM
Today, I start as an Ad Astra Fellow @ucddublin.bsky.social, which means that today's my first day as a professor.
I don't know how to feel. This was my dream. It's what I worked for, and it finally happened! But I never thought it'd happen like this. (1/4)
#AcademicSky #NewPI #CompChem 🧪 ⚗️
I don't know how to feel. This was my dream. It's what I worked for, and it finally happened! But I never thought it'd happen like this. (1/4)
#AcademicSky #NewPI #CompChem 🧪 ⚗️