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

🚀 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

#compchem

Hey #chemsky #compchem what are some blogs in AI/ML for chemistry or computational chemistry that you read or recommend? (Feel free to put yours)

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...

⏳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

GitHub - chemle/emle-enzymes-paper: Supporting data for "Simulating enzyme catalysis with electrostatically embedded machine learning potentials" Supporting data for "Simulating enzyme catalysis with electrostatically embedded machine learning potentials" - chemle/emle-enzymes-paper

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

1/7

⏳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

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

⏳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

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

EPSRC DTP - Automated mechanistic studies in catalysis with quantum chemistry and machine learning at The University of Manchester on FindAPhD.com PhD Project - EPSRC DTP - Automated mechanistic studies in catalysis with quantum chemistry and machine learning at The University of Manchester, listed on FindAPhD.com

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

⏳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

Physical Mechanisms of an Unconventional Green Fluorescent Protein Indicator for Chloride Fluorescent proteins bearing an intrinsic tripeptide chromophore exhibit diverse, tunable photophysical features that are exceptional for biosensing applications. However, atomic-level details of thes...

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

🧪 💻 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
2/2

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

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

TropMol: a cloud-based web tool for virtual screening and early-stage prediction of acetylcholinesterase inhibitors using machine learning Alzheimer's disease (AD) is the most common type of dementia, accounting for at least two-thirds of dementia cases in people aged 65 and older. Numerous approaches have been studied for the treatment…

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🔽

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

⏳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

Machine Learning-Assisted Screening of Pyrimidine-Pyrazole Derivatives as Steel Corrosion Inhibitors in Hydrochloric Solution Industrial corrosion poses significant economic and safety risks. This study evaluates the performance of pyrimidine-pyrazole derivatives as corrosion inhibitors for steel in hydrochloric acid. Variou...

🔬 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

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

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

The optoelectronic properties of group IV nanoparticles We use time-dependent density functional theory and many-body perturbation theory to compare and contrast the electronic and optical properties of hydrogen capped carbon, silicon and germanium group I...

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

I don’t think I could have asked for a better position #Compchem Thank you for having me, #CompchemSky ☺️

Multireference Methods for Chemistry and Materials Science: Automated Active Spaces, Efficient Dynamic Correlation, and Extended Systems | ChemRxiv chemrxiv.org/doi/full/10.... #compchem

Grand Challenges for Predictive Modeling in Small Molecule Drug Discovery | ChemRxiv chemrxiv.org/doi/full/10.... #compchem

Newton-X 26 is out!

From initial conditions to dynamics and analysis, Newton-X 26 delivers open-source MQCD workflows with:
🔳 Surface hopping
🔳 Ehrenfest dynamics
🔳 Multiple spawning

www.newtonx.org

#CompChem

#VISTAtalks on #CompChem
Wed 11 Mar, 10:00 Buffalo / 15:00 Paris / 22:00 Beijing

* Larsson, UC Merced: Real-time charge migration with DMRG
* Kjønstad, Caltech: Nonadiabatic dynamics with similarity-constrained CC

quantum-dynamics-hub.github.io/VISTA/

PhD candidate Mfon Victoria Sunday speaking in Schaap Hall

PhD candidate Mfon Victoria Sunday with advisor Alice Walker

Congratulations to Mfon Victoria Sunday, of the Walker Lab, on her successful 4th year talk: “Mechanistic Understanding of Protein Function Through Classical and Quantum Simulations” at #wsuchemistry today! #ChemSky #compchem #NextStopPhD