⚛️ CELEBRATING 100 YEARS OF QUANTUM CHEMISTRY ⚛️
🎉 As we close 2025, we celebrate a full century since quantum mechanics revolutionized chemistry! From Heisenberg's matrix mechanics (1925) to today's computational chemistry, our field has been transformed.
🧪 I've created an interactive timeline featuring the quantum revolution in chemistry:
✨ 150+ pivotal discoveries
👨🔬 Schrödinger equation, molecular orbitals, valence bond theory
🔬 Hückel, Pauling, Mulliken, Roothaan, and many more
💻 From hand calculations to modern DFT
🎨 Beautiful, searchable interface
Explore milestones like:
- Schrödinger's wave equation (1926)
- Pauling's chemical bonding theory (1928)
- Molecular orbital theory (1927-1932)
- Born-Oppenheimer approximation (1927)
- And much more through contemporary quantum chemistry!
🔗 Access the Interactive Timeline https://claude.ai/public/artifacts/b043caba-d1fb-457a-a600-db0f6d689571
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🎄 Happy Holidays, Quantum Chemists! 🎁
May your calculations converge, your basis sets be complete, and your holidays be filled with joy!
Wishing everyone peaceful celebrations and an inspiring 2026! ✨
_"Chemistry is quantum mechanics in action!"_
#QuantumChemistry #ComputationalChemistry #Quantum100 #HappyHolidays #MolecularOrbital
🎉 As we close 2025, we celebrate a full century since quantum mechanics revolutionized chemistry! From Heisenberg's matrix mechanics (1925) to today's computational chemistry, our field has been transformed.
🧪 I've created an interactive timeline featuring the quantum revolution in chemistry:
✨ 150+ pivotal discoveries
👨🔬 Schrödinger equation, molecular orbitals, valence bond theory
🔬 Hückel, Pauling, Mulliken, Roothaan, and many more
💻 From hand calculations to modern DFT
🎨 Beautiful, searchable interface
Explore milestones like:
- Schrödinger's wave equation (1926)
- Pauling's chemical bonding theory (1928)
- Molecular orbital theory (1927-1932)
- Born-Oppenheimer approximation (1927)
- And much more through contemporary quantum chemistry!
🔗 Access the Interactive Timeline https://claude.ai/public/artifacts/b043caba-d1fb-457a-a600-db0f6d689571
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🎄 Happy Holidays, Quantum Chemists! 🎁
May your calculations converge, your basis sets be complete, and your holidays be filled with joy!
Wishing everyone peaceful celebrations and an inspiring 2026! ✨
_"Chemistry is quantum mechanics in action!"_
#QuantumChemistry #ComputationalChemistry #Quantum100 #HappyHolidays #MolecularOrbital
Claude
Timeline of Quantum Mechanics: 200+ Years of Discovery
Explore an interactive timeline of quantum mechanics from 1801-2015. Search events, filter by era, and discover 100+ scientists who revolutionized physics.
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BondCraft Core
Sketch Freely - Draw Precisely
BondCraft is an intuitive, browser-based chemical structure editor. Create complex molecules, mechanisms, and publishable figures without installing any software.
Key Features:
* Zero friction: It runs entirely in the browser with no login or download needed.
* Smart Chemistry: It automatically calculates implicit hydrogens (handling expanded octets for Sulfur/Phosphorus) and computes formal charges in real-time.
* Validation: The system highlights impossible atoms (like pentavalent carbons) with a "Red Wavy Halo" to warn you if you break the Octet Rule.
* Stereochemistry: Automatic assignment of (R)/(S) configurations based on full CIP Priority Rules.
* Export: You can copy canonical/isomeric SMILES strings directly or export high-quality SVG and PNG images. You can also save and load your projects.
* Multilingual: The interface is available in English, Spanish, French, German, and Italian.
https://www.bondcraft.net
Sketch Freely - Draw Precisely
BondCraft is an intuitive, browser-based chemical structure editor. Create complex molecules, mechanisms, and publishable figures without installing any software.
Key Features:
* Zero friction: It runs entirely in the browser with no login or download needed.
* Smart Chemistry: It automatically calculates implicit hydrogens (handling expanded octets for Sulfur/Phosphorus) and computes formal charges in real-time.
* Validation: The system highlights impossible atoms (like pentavalent carbons) with a "Red Wavy Halo" to warn you if you break the Octet Rule.
* Stereochemistry: Automatic assignment of (R)/(S) configurations based on full CIP Priority Rules.
* Export: You can copy canonical/isomeric SMILES strings directly or export high-quality SVG and PNG images. You can also save and load your projects.
* Multilingual: The interface is available in English, Spanish, French, German, and Italian.
https://www.bondcraft.net
BondCraft Core
Free chemistry drawing tool. Create molecular structures and export SVG/PNG figures directly from your browser.
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🌞 SO3LR v0.1.0 is out!
A major update to our open-source machine-learned force field for (bio)molecular simulations. This release adds a unified command-line interface (opt, eval, nve, nvt, npt), fine-tuning support, seamless restarts, and improved performance (2x faster npt). We also expanded the documentation with new examples, including a Colab notebook you can run directly in the browser. It's been great to see more people trying SO3LR and sharing feedback!
code: https://github.com/general-molecular-simulations/so3lr
paper: https://doi.org/10.1021/jacs.5c09558
A major update to our open-source machine-learned force field for (bio)molecular simulations. This release adds a unified command-line interface (opt, eval, nve, nvt, npt), fine-tuning support, seamless restarts, and improved performance (2x faster npt). We also expanded the documentation with new examples, including a Colab notebook you can run directly in the browser. It's been great to see more people trying SO3LR and sharing feedback!
code: https://github.com/general-molecular-simulations/so3lr
paper: https://doi.org/10.1021/jacs.5c09558
GitHub
GitHub - general-molecular-simulations/so3lr: SO3krates and Universal Pairwise Force Field for Molecular Simulation
SO3krates and Universal Pairwise Force Field for Molecular Simulation - general-molecular-simulations/so3lr
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#Postdoc (2Y) in Marseille:
Exciton transport in bioinspired DNA-templated light-harvesting networks. NEGF, exciton-vibration, decoherence; close link to experiments.
Deadline: 23/1
Start: 27/4
More info: fabienne.michelini @ univ-amu.fr
#QuantumTransport #CompChem
Exciton transport in bioinspired DNA-templated light-harvesting networks. NEGF, exciton-vibration, decoherence; close link to experiments.
Deadline: 23/1
Start: 27/4
More info: fabienne.michelini @ univ-amu.fr
#QuantumTransport #CompChem
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Berkeley Lab: Hybrid Simulation Reveals How Electrons Drive Chemical Reactions in Liquids
A team of researchers, including Berkeley Lab Alvarez Fellow Pinchen Xie, has develo - https://www.hpcwire.com/off-the-wire/berkeley-lab-hybrid-simulation-reveals-how-electrons-drive-chemical-reactions-in-liquids/
A team of researchers, including Berkeley Lab Alvarez Fellow Pinchen Xie, has develo - https://www.hpcwire.com/off-the-wire/berkeley-lab-hybrid-simulation-reveals-how-electrons-drive-chemical-reactions-in-liquids/
HPCwire
Berkeley Lab: Hybrid Simulation Reveals How Electrons Drive Chemical Reactions in Liquids - HPCwire
Jan. 8, 2026 — A team of researchers, including Berkeley Lab Alvarez Fellow Pinchen Xie, has developed a groundbreaking computer modeling technique that combines quantum physics with machine learning. This new approach allows scientists to accurately and…
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🚀 *Q-Shape v1.5.0 released*
*Q-Shape* is a browser-based tool for *quantitative coordination geometry analysis* using *Continuous Shape Measures (CShM)*.
No installation. No uploads. Everything runs *locally* in your browser.
*What’s new in v1.5.0*
• *Batch analysis* for multi-structure XYZ/CIF files
• Batch summary table + structure selector
• Batch *PDF* and *CSV* exports
• *Automatic piano-stool (half-sandwich) recognition*
→ realistic CShM values for Cp and arene complexes
🔗 *Web app:*
https://henriquecsj.github.io/q-shape
📦 *Repository:*
https://github.com/HenriqueCSJ/q-shape
📄 *DOI (v1.5.0):*
https://doi.org/10.5281/zenodo.18209621
Feedback and issues are welcome.
*Q-Shape* is a browser-based tool for *quantitative coordination geometry analysis* using *Continuous Shape Measures (CShM)*.
No installation. No uploads. Everything runs *locally* in your browser.
*What’s new in v1.5.0*
• *Batch analysis* for multi-structure XYZ/CIF files
• Batch summary table + structure selector
• Batch *PDF* and *CSV* exports
• *Automatic piano-stool (half-sandwich) recognition*
→ realistic CShM values for Cp and arene complexes
🔗 *Web app:*
https://henriquecsj.github.io/q-shape
📦 *Repository:*
https://github.com/HenriqueCSJ/q-shape
📄 *DOI (v1.5.0):*
https://doi.org/10.5281/zenodo.18209621
Feedback and issues are welcome.
henriquecsj.github.io
Q-Shape - Quantitative Shape Analyzer
Advanced Coordination Geometry Analysis with Complete SHAPE 2.1 Coverage
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🔬 Fun Fact of the Day
Wien’s Displacement Law
λₘₐₓ = b / T
where
b = 2.897 × 10⁻³ m·K
This law explains why heated objects change color as temperature increases — from red-hot to white-hot — as the peak of thermal emission shifts to shorter wavelengths.
Although deceptively simple, this relationship provided crucial empirical evidence leading Max Planck to propose his quantum hypothesis. That step directly triggered the birth of quantum mechanics, which underpins modern computational chemistry methods such as DFT and post–Hartree–Fock theories.
A classic result with far-reaching consequences.
Wien’s Displacement Law
λₘₐₓ = b / T
where
b = 2.897 × 10⁻³ m·K
This law explains why heated objects change color as temperature increases — from red-hot to white-hot — as the peak of thermal emission shifts to shorter wavelengths.
Although deceptively simple, this relationship provided crucial empirical evidence leading Max Planck to propose his quantum hypothesis. That step directly triggered the birth of quantum mechanics, which underpins modern computational chemistry methods such as DFT and post–Hartree–Fock theories.
A classic result with far-reaching consequences.
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Forwarded from Pe4eneg
Do you perform biomolecular MD simulations and wish you could achieve DFT-level accuracy for an entire protein or enzyme in explicit solvent, at timescales relevant to biomolecular processes?
I’m very happy to share our new neural network potential, AMPv3-BMS25, designed for efficient ML/MM simulations. The model is trained on the new BMS25 dataset, which features over 1.5 million DFT/MM calculations focused on proteins, small organic molecules, and transition states.
The model runs very efficiently on a single GPU and scales smoothly to systems with tens of thousands of ML atoms and hundreds of thousands of water molecules.
This work pushes the boundaries of computational chemistry and serves as a powerful complement to generative models. We demonstrate its scalability and accuracy across a wide range of benchmarks (>23 μs), including solvation free energies, protein structural features, and free-energy profiles of enzymatically catalyzed reactions. Interestingly, the model can also handle gas-phase structures with high accuracy, despite not being explicitly trained on them.
We have made the code, weights, and training dataset freely available to the community. 🚀
Preprint:
https://chemrxiv.org/engage/chemrxiv/article-details/695c160d098cdc781ff4d62b
Dataset preprint:
https://chemrxiv.org/engage/chemrxiv/article-details/6936ba61a10c9f5ca1e12680
Github:
https://github.com/rinikerlab/amp_bms
I’m very happy to share our new neural network potential, AMPv3-BMS25, designed for efficient ML/MM simulations. The model is trained on the new BMS25 dataset, which features over 1.5 million DFT/MM calculations focused on proteins, small organic molecules, and transition states.
The model runs very efficiently on a single GPU and scales smoothly to systems with tens of thousands of ML atoms and hundreds of thousands of water molecules.
This work pushes the boundaries of computational chemistry and serves as a powerful complement to generative models. We demonstrate its scalability and accuracy across a wide range of benchmarks (>23 μs), including solvation free energies, protein structural features, and free-energy profiles of enzymatically catalyzed reactions. Interestingly, the model can also handle gas-phase structures with high accuracy, despite not being explicitly trained on them.
We have made the code, weights, and training dataset freely available to the community. 🚀
Preprint:
https://chemrxiv.org/engage/chemrxiv/article-details/695c160d098cdc781ff4d62b
Dataset preprint:
https://chemrxiv.org/engage/chemrxiv/article-details/6936ba61a10c9f5ca1e12680
Github:
https://github.com/rinikerlab/amp_bms
ChemRxiv
AMP-BMS/MM: A Multiscale Neural Network Potential for the Fast and Accurate Simulation of Protein Dynamics and Enzymatic Reactions
We present the next generation of AMP, a neural network potential (NNP) with anisotropic message passing designed to study large biomolecular systems at DFT accuracy in the condensed phase using a multiscale approach similar to quantum-mechanics/molecular…
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Fun Fact of the Day
The computational cost of canonical CCSD(T) formally scales as O(N⁷), yet with modern locality and sparsity exploitation, effective scaling in large insulating systems is often closer to N⁴-N⁵, blurring the once‑clear boundary between “benchmark” and “production” methods.
The computational cost of canonical CCSD(T) formally scales as O(N⁷), yet with modern locality and sparsity exploitation, effective scaling in large insulating systems is often closer to N⁴-N⁵, blurring the once‑clear boundary between “benchmark” and “production” methods.
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Fun Fact of the Day
Hydrogen cyanide, although highly polar, can form solid-state cocrystals with nonpolar hydrocarbons such as methane and ethane under Titan-like cryogenic conditions, violating the textbook “like dissolves like” intuition for mixing polar and nonpolar species. Quantum-mechanical calculations confirm that insertion of these small hydrocarbons into the HCN lattice can be energetically favorable, with distinct shifts in Raman-active vibrational modes as a spectroscopic signature.
DOI: 10.1073/pnas.2507522122
Hydrogen cyanide, although highly polar, can form solid-state cocrystals with nonpolar hydrocarbons such as methane and ethane under Titan-like cryogenic conditions, violating the textbook “like dissolves like” intuition for mixing polar and nonpolar species. Quantum-mechanical calculations confirm that insertion of these small hydrocarbons into the HCN lattice can be energetically favorable, with distinct shifts in Raman-active vibrational modes as a spectroscopic signature.
DOI: 10.1073/pnas.2507522122
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Fun Fact of the Day
Even in a perfect electromagnetic vacuum, quantum field theory predicts non‑zero “zero‑point energy,” so the ground state contains incessant fluctuations and virtual particle–antiparticle pairs. These vacuum fluctuations contribute to phenomena like the Casimir effect and set fundamental baselines for excited‑state and response calculations.
Even in a perfect electromagnetic vacuum, quantum field theory predicts non‑zero “zero‑point energy,” so the ground state contains incessant fluctuations and virtual particle–antiparticle pairs. These vacuum fluctuations contribute to phenomena like the Casimir effect and set fundamental baselines for excited‑state and response calculations.
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❄️ The Virtual Winter School on Computational Chemistry starts in one week! ❄️
💻 The event is fully online and free of charge.
📊 Submit your Single-Figure Presentation (SFP) to earn a participation certificate,
🧪 enjoy workshops led by the Q-Chem and GROMACS teams,
🎓 and attend lectures by leading experts across different areas of computational chemistry.
⏰ SFP submission deadline: *January 21st, 23:59 CET*
🚀 Do not miss this opportunity!
🔗 More information and registration: https://winterschool.cc
💻 The event is fully online and free of charge.
📊 Submit your Single-Figure Presentation (SFP) to earn a participation certificate,
🧪 enjoy workshops led by the Q-Chem and GROMACS teams,
🎓 and attend lectures by leading experts across different areas of computational chemistry.
⏰ SFP submission deadline: *January 21st, 23:59 CET*
🚀 Do not miss this opportunity!
🔗 More information and registration: https://winterschool.cc
winterschool.cc
Virtual Winter School on Computational Chemistry - Home
Online congress discussing state of the art computational chemistry
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