New highlight: Physics-based molecular fingerprints from spectral graph theory provide efficient geometry-aware measures of chemical similarity www.compchemhighlights.org/2026/10/phys... #compchem
October 31, 2026 at 12:02 PM
New highlight: Physics-based molecular fingerprints from spectral graph theory provide efficient geometry-aware measures of chemical similarity www.compchemhighlights.org/2026/10/phys... #compchem
#compchem Good read.
November 4, 2026 at 7:24 AM
#compchem Good read.
Our new work is finally out! doi.org/10.1063/5.0352… Iterating the linearized Dyson equation to obtain correlated densities... Is it good? In collab. with F. Bruneval, A. Forster, and E. Verzijl#compchemem
https://doi.org/10.1063/5.0352…
November 3, 2026 at 2:30 PM
Our new work is finally out! doi.org/10.1063/5.0352… Iterating the linearized Dyson equation to obtain correlated densities... Is it good? In collab. with F. Bruneval, A. Forster, and E. Verzijl#compchemem
Our work highlighted by the Quantum Zeitgeist Superposition
@superposition.bsky.social
« Grow, Compress, and Perturb: A Hybrid Quantum-Classical Pathway to Scalable Quantum Chemistry on Quantum Computers » #compchem #compchemsky #quantumcomputing
arxiv.org/abs/2610.40561
@superposition.bsky.social
« Grow, Compress, and Perturb: A Hybrid Quantum-Classical Pathway to Scalable Quantum Chemistry on Quantum Computers » #compchem #compchemsky #quantumcomputing
arxiv.org/abs/2610.40561
Layers of quantum operations compress circuit depth for chemistry
#qubitpharmaceuticals #cnrs
#qubitpharmaceuticals #cnrs
Layers of quantum operations compress circuit depth for chemistry
Quantum Zeitgeist
quantumzeitgeist.com
October 31, 2026 at 4:47 PM
Our work highlighted by the Quantum Zeitgeist Superposition
@superposition.bsky.social
« Grow, Compress, and Perturb: A Hybrid Quantum-Classical Pathway to Scalable Quantum Chemistry on Quantum Computers » #compchem #compchemsky #quantumcomputing
arxiv.org/abs/2610.40561
@superposition.bsky.social
« Grow, Compress, and Perturb: A Hybrid Quantum-Classical Pathway to Scalable Quantum Chemistry on Quantum Computers » #compchem #compchemsky #quantumcomputing
arxiv.org/abs/2610.40561
🔬 Your next discovery is waiting. Don't let your workflow slow you down.
Digichem makes computational chemistry more accessible, bringing simulations, analysis and reporting together in one streamlined platform.
Less time configuring. More time calculating. ⚡
#Digichem #CompChem #Chemistry
Digichem makes computational chemistry more accessible, bringing simulations, analysis and reporting together in one streamlined platform.
Less time configuring. More time calculating. ⚡
#Digichem #CompChem #Chemistry
November 3, 2026 at 2:08 PM
🔬 Your next discovery is waiting. Don't let your workflow slow you down.
Digichem makes computational chemistry more accessible, bringing simulations, analysis and reporting together in one streamlined platform.
Less time configuring. More time calculating. ⚡
#Digichem #CompChem #Chemistry
Digichem makes computational chemistry more accessible, bringing simulations, analysis and reporting together in one streamlined platform.
Less time configuring. More time calculating. ⚡
#Digichem #CompChem #Chemistry
#compchem Good read: Approximating Hartree–Fock Theory via an Efficiently Local Reformulation.
pubs.acs.org/jctcce/artic...
pubs.acs.org/jctcce/artic...
November 4, 2026 at 7:26 AM
#compchem Good read: Approximating Hartree–Fock Theory via an Efficiently Local Reformulation.
pubs.acs.org/jctcce/artic...
pubs.acs.org/jctcce/artic...
#compchem Good read: Multipolar Polarizabilities in Materials: Ab Initio Calculations with Wannier Functions.
pubs.acs.org/jctcce/artic...
pubs.acs.org/jctcce/artic...
November 4, 2026 at 7:25 AM
#compchem Good read: Multipolar Polarizabilities in Materials: Ab Initio Calculations with Wannier Functions.
pubs.acs.org/jctcce/artic...
pubs.acs.org/jctcce/artic...
#compchem New preprint: "Grow, Compress, and Perturb: A Hybrid Quantum-Classical Pathway to Scalable Quantum Chemistry on Quantum Computers".
Improving #quantumcomputing strategies for quantum chemistry via VQE.
Great work by H. Nogueira & team.
@qubit-pharma.bsky.social
arxiv.org/abs/2610.40561
Improving #quantumcomputing strategies for quantum chemistry via VQE.
Great work by H. Nogueira & team.
@qubit-pharma.bsky.social
arxiv.org/abs/2610.40561
October 30, 2026 at 6:09 AM
#compchem New preprint: "Grow, Compress, and Perturb: A Hybrid Quantum-Classical Pathway to Scalable Quantum Chemistry on Quantum Computers".
Improving #quantumcomputing strategies for quantum chemistry via VQE.
Great work by H. Nogueira & team.
@qubit-pharma.bsky.social
arxiv.org/abs/2610.40561
Improving #quantumcomputing strategies for quantum chemistry via VQE.
Great work by H. Nogueira & team.
@qubit-pharma.bsky.social
arxiv.org/abs/2610.40561
Optimal Control of Chemical Reaction Networks with Thermodynamic Cost
arxiv.org/abs/2611.01734 #compchem
arxiv.org/abs/2611.01734 #compchem
Optimal Control of Chemical Reaction Networks with Thermodynamic Cost
Thermodynamic control seeks to realize desired functions at minimal thermodynamic cost, yet existing frameworks remain largely confined to slow driving regimes or state-to-state transport. Here we est...
arxiv.org
November 3, 2026 at 11:02 AM
Optimal Control of Chemical Reaction Networks with Thermodynamic Cost
arxiv.org/abs/2611.01734 #compchem
arxiv.org/abs/2611.01734 #compchem
Bringing coupled‑cluster theory to the strong-correlation frontier chemrxiv.org/doi/full/10.... #compchem
Bringing coupled‑cluster theory to the strong-correlation frontier | ChemRxiv
Accurate prediction of molecular electronic energies is essential yet remains challenging
for strongly correlated systems, where conventional coupled-cluster (CC) methods break
down. Here we present a...
chemrxiv.org
November 3, 2026 at 11:01 AM
Bringing coupled‑cluster theory to the strong-correlation frontier chemrxiv.org/doi/full/10.... #compchem
⚛️ Turn complex chemistry into clear results.
From molecular modelling to computational analysis, Digichem helps streamline the science behind the next big discovery.
Think molecular. Work smarter. Discover more. 🚀
#Digichem #ComputationalChemistry #CompChem
From molecular modelling to computational analysis, Digichem helps streamline the science behind the next big discovery.
Think molecular. Work smarter. Discover more. 🚀
#Digichem #ComputationalChemistry #CompChem
November 4, 2026 at 11:13 AM
⚛️ Turn complex chemistry into clear results.
From molecular modelling to computational analysis, Digichem helps streamline the science behind the next big discovery.
Think molecular. Work smarter. Discover more. 🚀
#Digichem #ComputationalChemistry #CompChem
From molecular modelling to computational analysis, Digichem helps streamline the science behind the next big discovery.
Think molecular. Work smarter. Discover more. 🚀
#Digichem #ComputationalChemistry #CompChem
How do molecular crystals reorganise during thermally induce phase transitions? Here an MD study on NDI crystals
Congrats to Marco and Giulia for driving the study!
#compchem #softmatter #phasetransitions
pubs.acs.org/jpcbfk/article…
Congrats to Marco and Giulia for driving the study!
#compchem #softmatter #phasetransitions
pubs.acs.org/jpcbfk/article…
https://pubs.acs.org/jpcbfk/article…
November 2, 2026 at 5:47 PM
How do molecular crystals reorganise during thermally induce phase transitions? Here an MD study on NDI crystals
Congrats to Marco and Giulia for driving the study!
#compchem #softmatter #phasetransitions
pubs.acs.org/jpcbfk/article…
Congrats to Marco and Giulia for driving the study!
#compchem #softmatter #phasetransitions
pubs.acs.org/jpcbfk/article…
October 29, 2026 at 1:11 AM
🧬 Every breakthrough starts with a calculation.
Digichem makes computational chemistry workflows simpler, so you can spend less time on setup and more time pushing the boundaries of what's possible.
Less admin. More atom-level ambition. ⚛️
#Digichem #CompChem #Chemistry
Digichem makes computational chemistry workflows simpler, so you can spend less time on setup and more time pushing the boundaries of what's possible.
Less admin. More atom-level ambition. ⚛️
#Digichem #CompChem #Chemistry
October 29, 2026 at 1:27 PM
🧬 Every breakthrough starts with a calculation.
Digichem makes computational chemistry workflows simpler, so you can spend less time on setup and more time pushing the boundaries of what's possible.
Less admin. More atom-level ambition. ⚛️
#Digichem #CompChem #Chemistry
Digichem makes computational chemistry workflows simpler, so you can spend less time on setup and more time pushing the boundaries of what's possible.
Less admin. More atom-level ambition. ⚛️
#Digichem #CompChem #Chemistry
How does a toolkit like RDKit turn "CCO" into a molecule?
I've started a series building a SMILES parser from scratch with the OpenSMILES grammar, comparing how RDKit, Open Babel and CDK do it.
Part 1: SMILES, molecular graphs and the grammar 👇
#cheminformatics #compchem
I've started a series building a SMILES parser from scratch with the OpenSMILES grammar, comparing how RDKit, Open Babel and CDK do it.
Part 1: SMILES, molecular graphs and the grammar 👇
#cheminformatics #compchem
November 2, 2026 at 7:40 AM
How does a toolkit like RDKit turn "CCO" into a molecule?
I've started a series building a SMILES parser from scratch with the OpenSMILES grammar, comparing how RDKit, Open Babel and CDK do it.
Part 1: SMILES, molecular graphs and the grammar 👇
#cheminformatics #compchem
I've started a series building a SMILES parser from scratch with the OpenSMILES grammar, comparing how RDKit, Open Babel and CDK do it.
Part 1: SMILES, molecular graphs and the grammar 👇
#cheminformatics #compchem
New video, on the latest updates to the JuliaMD project. This tool allows visualization of a trajectory from ORCA, such as a relaxed surface scan, and calculates energy contributions from bonds, angles and dihedrals using GAFF, with automatic atom typing 1/2
#chemsky #compchem
youtu.be/ajtCPmnfkxg
#chemsky #compchem
youtu.be/ajtCPmnfkxg
JuliaMD: Interactive visualization of DFT scan results for force-field fitting
YouTube video by Prof Nicolas
youtu.be
October 29, 2026 at 3:42 PM
New video, on the latest updates to the JuliaMD project. This tool allows visualization of a trajectory from ORCA, such as a relaxed surface scan, and calculates energy contributions from bonds, angles and dihedrals using GAFF, with automatic atom typing 1/2
#chemsky #compchem
youtu.be/ajtCPmnfkxg
#chemsky #compchem
youtu.be/ajtCPmnfkxg
Yo,
@researchireland.ie, in their infinite wisdom, has created a new programme for PhD and postdoc fellowships (EMPOWER, replacing the old GoI programme). Details are still being worked out, but the @coreacter.org should be able to sponsor one PhD and one postdoc application.
⚗️ 🧪 #compchem 1/3
@researchireland.ie, in their infinite wisdom, has created a new programme for PhD and postdoc fellowships (EMPOWER, replacing the old GoI programme). Details are still being worked out, but the @coreacter.org should be able to sponsor one PhD and one postdoc application.
⚗️ 🧪 #compchem 1/3
October 30, 2026 at 10:12 AM
Yo,
@researchireland.ie, in their infinite wisdom, has created a new programme for PhD and postdoc fellowships (EMPOWER, replacing the old GoI programme). Details are still being worked out, but the @coreacter.org should be able to sponsor one PhD and one postdoc application.
⚗️ 🧪 #compchem 1/3
@researchireland.ie, in their infinite wisdom, has created a new programme for PhD and postdoc fellowships (EMPOWER, replacing the old GoI programme). Details are still being worked out, but the @coreacter.org should be able to sponsor one PhD and one postdoc application.
⚗️ 🧪 #compchem 1/3
#compchem Good read: Physics-based molecular fingerprints from spectral graph theory provide efficient geometry-aware measures of chemical similarity.
doi.org/10.1039/d6sc...
doi.org/10.1039/d6sc...
October 25, 2026 at 4:28 PM
#compchem Good read: Physics-based molecular fingerprints from spectral graph theory provide efficient geometry-aware measures of chemical similarity.
doi.org/10.1039/d6sc...
doi.org/10.1039/d6sc...
#compchem Good read: Why Interfacial Electric Fields May Appear Weaker: An Electron-Density-Based Study of the Flat Air–Water Interface.
pubs.acs.org/jctcce/artic...
pubs.acs.org/jctcce/artic...
October 25, 2026 at 4:31 PM
#compchem Good read: Why Interfacial Electric Fields May Appear Weaker: An Electron-Density-Based Study of the Flat Air–Water Interface.
pubs.acs.org/jctcce/artic...
pubs.acs.org/jctcce/artic...
Thank you @commsphys.nature.com for featuring our paper ! #quantumcomputing #compchem #compchemsky 😍
Featured October 2026: An optimized construction of lie algebra generator pools for variational quantum eigensolvers in chemistry
www.nature.com/articles/s42...
www.nature.com/articles/s42...
An optimized construction of lie algebra generator pools for variational quantum eigensolvers in chemistry - Communications Physics
Identifying minimal complete pools of Lie algebra generators is a fundamental mathematical challenge with broad applications across quantum computing. Here, the authors map this problem to binary matr...
www.nature.com
October 24, 2026 at 9:35 AM
Thank you @commsphys.nature.com for featuring our paper ! #quantumcomputing #compchem #compchemsky 😍