1/3 Machine learning force fields can predict biomolecular dynamics with quantum accuracy across millions of atoms. Unke et al. trained models on diverse chemical fragments to capture long-range interactions missed by classical approaches. #academicsky #compchem

Aqemia - Senior Application Research Scientist About the Team The mission of the Molecular Simulations Team is threefold: Support drug discovery programs by maximizing the impact of binding free energy calculations in decision-making. Build, bench...

Opportunity for application scientist at AQEMIA (Paris France | London UK) closing 14-April-2026 #CompChem #cheminformatics #EUChemJobs #UKChemJobs #ChemJobs #chemsky 🧪
jobs.lever.co/aqemia.com/6...

Recent advances in modeling and simulation of biological phenomena in crowded and cellular environments While experiments and computer simulations to study biological phenomena are usually performed in diluted in vitro conditions, such phenomena happen inside the cellular cytoplasm, an environment dense...

Happy to share the review that @apoorvam.bsky.social, Vanessa and I wrote about recent trends in modeling and simulation of biological phenomena in crowded and cell-like environments! I really like this topic, for me this is the future of #compchem.
arxiv.org/abs/2603.26974

Quantum Computing for Quantum Chemistry Register for Telluride Science!

Happy to participate to the "𝐐𝐮𝐚𝐧𝐭𝐮𝐦 𝐂𝐨𝐦𝐩𝐮𝐭𝐢𝐧𝐠 𝐟𝐨𝐫 𝐐𝐮𝐚𝐧𝐭𝐮𝐦 𝐂𝐡𝐞𝐦𝐢𝐬𝐭𝐫𝐲, 𝐌𝐨𝐥𝐞𝐜𝐮𝐥𝐚𝐫 𝐃𝐲𝐧𝐚𝐦𝐢𝐜𝐬, 𝐚𝐧𝐝 𝐁𝐞𝐲𝐨𝐧𝐝" workshop, a great meeting organized by A. Izmaylov (U. Toronto) & Y. Zhang (Los Alamos ) at TSRC Telluride, CO.
#quantumcomputing #compchem quantum-computing-for-quantum-chemistry.raiselysite.com

Text reads: "On the road to Q-Chem 7. Key Feature of the Week: Density Functional Theory. Use our vast library of functionals to model ground and excited states; Get faster results with optimized integral algorithms, RI, and great parallel performance; Improve convergence with new features like “Robust SCF”"

Density functional theory is an essential method in any #compchem toolkit. Popular and general-purpose, it allows researchers to study electronic structure, predict geometries, model spectra, and much more. Follow along this week as we talk about #DFT in Q-Chem!

Absorption and Emission Spectra with Gaussian 16 In photosynthesis research, emission spectra—particularly chlorophyll fluorescence—are not merely complementary to absorption measurements but are often more informative. While absorption spectra i…

In photo physics (as in photosynthesis) calculating emission spectra is as-if not more-important as calculating absorption. A new guest blog post on how to do it in Gaussian 16 by @gustavmondragon #CompChem #TDDFT #EmissionSpectra #Spectroscopy

joaquinbarroso.com/2026/03/30/a...

Something big is coming on 1 April – and no, it's not a joke. 🧪 ⚗️

#opensource #openscience #compchem

🚀 New Webinar - April 15th
In this 30min session, we will show how computational chemistry workflows can significantly reduce lab iterations and accelerate R&D timelines.
Register here: 8079289.hs-sites.com/sophorolipid...
#surfactants #detergents #compchem

A Priori Sampling of Transition States with Guided Diffusion Transition states, the first-order saddle points on the potential energy surfaces, govern the kinetics and mechanisms of chemical reactions and conformational changes. Locating them is challenging bec...

A Priori Sampling of Transition States with Guided Diffusion
arxiv.org/abs/2603.25980 #compchem

A Generalized Theory for the Structural and Spatial Mapping of Energy, Entropy, and Free Energy | ChemRxiv Systems in which the free energy density is nonuniform in space are familiar: the surface tension of a water droplet and the surface energy of a solid are good examples. Some such cases can be treated with prior theory, notably inhomogeneous solvation ...

Gilson and Kurtzman (2026) A Generalized Theory for the Structural and Spatial Mapping of Energy, Entropy, and Free Energy. #ChemRxiv #preprint #TheoChem #PhysChem #CompChem #cheminformatics #chemsky 🧪
doi.org/10.26434/che...

These are the hashes i follow: Collection of hashes that are important for the areas that i work
#chemsky #compchem #cheminformatics #machinelearning #drugdiscovery #bioinformatics #deeplearning #neuralnetwork #networks #biological #DeepLearning #ML #LargeLanguageModels #ML #MachineLearning

Exploring Reaction Condition Space with Expert-Informed Representation Learning | ChemRxiv The selection of appropriate reaction conditions is paramount in chemical synthesis and can greatly impact the success of experimental campaigns. Machine learning models for reaction outcome prediction have focused primarily on reactant representations, ...

Exploring Reaction Condition Space with Expert-Informed Representation Learning | ChemRxiv #compchem chemrxiv.org/doi/full/10....

Always start from the 7th column.

#compchemsky #compchem

Always happy to see what the #compchem community has been up to 😍 #CompChemSky 🧪⚗️

ORCA Meets Python─The ORCA Python Interface OPI The ORCA program suite is one of the most widely used quantum chemistry software packages. It features a wide range of electronic structure methods and algorithms for the prediction of molecular chemi...

Our paper on the #ORCA #Python Interface OPI is published in #JCTC!

pubs.acs.org/doi/full/10....

Check it out and join the OPI community.

OPI on GitHub: github.com/faccts/opi
OPI documentation: www.faccts.de/docs/opi/docs

#FACCTs #OPI #CompChem #QuantumChem #ScientificSoftware #OpenSource

Density Functional Theory Surrogate Enables Fast and Broad Computational Evaluation of Homogeneous Transition Metal Catalytic Energy Landscapes | ChemRxiv The recently disclosed machine learning interatomic potential (MLIP) universal models for atoms (UMA) can be used to evaluate the energy and structures of transition metal catalyzed reactions. UMA, due to extensive training, has the potential to act as an ...

Density Functional Theory Surrogate Enables Fast and Broad Computational Evaluation of Homogeneous Transition Metal Catalytic Energy Landscapes | ChemRxiv #compchem chemrxiv.org/doi/full/10....

Stochastic tensor contraction for quantum chemistry Jiace Suna and Garnet Kin-Lic Chan (2026) Highlighted by Jan Jensen What this paper lacks in terms of punchy title, it makes up for in conte...

New highlight: Stochastic tensor contraction for quantum chemistry
(Monte Carlo Meets Coupled Cluster: Slashing the Cost of CCSD(T)) www.compchemhighlights.org/2026/03/stoc... #compchem

AI-Predicting Compound Affinity. We Aren't There Yet.

The #ItP view on #ML binding affinity prediction #DrugDesign #MedChem #CompChem #cheminformatics #AI #chemsky 🧪

“Unfortunately, we don’t spend much time on Easy Mode in the wonder drug factories”

www.science.org/content/blog...

FACCTs at the Analytica, Munich. Hall A3, Booth 503-1.

Visit our team at the Analytica in Munich to learn more about our latest software solutions. We’re looking forward to connecting and exchanging with you.

Hall A3,
Booth 503-1

#FACCTs #analytica2026 #CompChem #QuantumChem #Workflows #Automation #AI #AnalyticChem #ORCA #WEASEL #TOUCAN

Machine-Learned Leftmost Hessian Eigenvectors for Robust Transition State Finding The reliable determination of transition states (TSs) benefits from second-order information for robust convergence and validation, but the computational expense of Hessians prohibits their routine us...

Machine-Learned Leftmost Hessian Eigenvectors for Robust Transition State Finding
arxiv.org/abs/2603.21323 #compchem

Our #webinar on the AQUA-DUCT solvent-tracking software is tomorrow!

🗓️ 24 March 2026, 15:00 CET
✍️ bioexcel.eu/igfo

Join us!

#ComputerSimulation #biomolecules #structure #compchem #drugdiscovery

Finding Transition States with NEB-TS - ORCA 6.1 TUTORIALS

Thorsten Gressling will give a presentation on the combination of #ParamusAI and #ORCA for "𝘈𝘶𝘵𝘰𝘮𝘢𝘵𝘦𝘥 𝘙𝘦𝘢𝘤𝘵𝘪𝘰𝘯 𝘔𝘦𝘤𝘩𝘢𝘯𝘪𝘴𝘮 𝘋𝘪𝘴𝘤𝘰𝘷𝘦𝘳𝘺 𝘸𝘪𝘵𝘩 𝘖𝘙𝘊𝘈 𝘢𝘯𝘥 𝘈𝘐 𝘈𝘨𝘦𝘯𝘵𝘴" at the ACS Spring in Atlanta.

Check out NEB-TS in our tutorial: www.faccts.de/docs/orca/6....

#FACCTs #QuantumChem #CompChem #AI #ACS2026

Taming T-REX: A Canonical Language for Geometry-Aware Generative Design of Transition-Metal Complexes | ChemRxiv Canonical string representations have transformed organic cheminformatics, yet transition-metal complexes (TMCs) lack an equivalent that captures coordination geometry, stereochemistry, and donor topology. We introduce Trans-pair Relations EXpression (T-...

Taming T-REX: A Canonical Language for Geometry-Aware Generative Design of Transition-Metal Complexes | ChemRxiv chemrxiv.org/doi/full/10.... #compchem

Will Quantum Computing actually transform #drug discovery? In the age of AI, why are we still betting on Quantum & GPU-accelerated HPC? We’ve just released our whitepaper detailing how the synergy of #QuantumComputing #MachineLearning & #HPC enables quantum-accurate simulations. #compbio #compchem

a man with glasses and suspenders is standing in front of a group of people and says science !! ALT: a man with glasses and suspenders is standing in front of a group of people and says science !!

Good news from the Quantum Chemistry group of @ua.es

The local call for funding situated (again!) among the top-3 best performers, a classification strictly based on publications indexed (Web of Science)

@chemortuno.bsky.social

#theochem #compchem #quantumchem

Computational Experiments Probing the Adaptability of the [NCCH2]− Electronic Structure to Various Bonding Environments Metalated nitriles are organometallic chameleons in solution, existing as a structural duality of N- and C-metalated species exhibiting specific reactivities. With density functional theory (DFT) cal...

#compchem Computational Experiments Probing the Adaptability of the [NCCH2]− Electronic Structure to Various Bonding Environments. (J. Rio, H. Gérard, collab; J.F. Brière) chemistry-europe.onlinelibrary.wiley.com/doi/full/10....

A Coupled-Trajectory Strategy for Decoherence, Frustrated Hops and Internal Consistency in Surface Hopping In this work, we discuss decoherence, frustrated hops and internal consistency in surface-hopping-based methodologies. We demonstrate that moving away from an independent-trajectory picture is the str...

#compchem A Coupled-Trajectory Strategy for Decoherence, Frustrated Hops and Internal Consistency in Surface Hopping (F. Agostini)
pubs.acs.org/doi/abs/10.1...

Noncovalent Interactions in Solvated Proteins and Protein Crystals Studied with the Fragment Molecular Orbital Method A new formulation of the many-body expansion of the electron density expressed in terms of the wave function data is developed in the framework of the fragment molecular orbital (FMO) method for the p...

#compchem Noncovalent Interactions in Solvated Proteins and Protein Crystals Studied with the Fragment Molecular Orbital (K. J. Zator, J. Contreras-Garcia, collab: D. Fedorov) pubs.acs.org/doi/abs/10.1...

Towards an absolute aromaticity scale from localization-delocalization matrix approach - Structural Chemistry Aromaticity is one of the most emblematic concepts in chemistry, with benzene as its archetypal molecule, whose structural features are found in a wide variety of compounds. However, the definition of...

#compchem Towards an absolute aromaticity scale from localization-delocalization matrix approach (J. Pilmé/R Spezia)
link.springer.com/article/10.1...

New preprint: Why some active-learning screens succeed and others fail: identifying active clusters using decision trees doi.org/10.26434/che... #compchem