Computational and Quantum Chemistry
Open in Telegram
A group dedicated to everything about theoretical and computational/quantum chemistry. Please, write in English only. Keep on-topic. Be respectful always.
Show more4 319
Subscribers
+324 hours
+217 days
+9530 days
Data loading in progress...
Similar Channels
Tags Cloud
Incoming and Outgoing Mentions
---
---
---
---
---
---
Attracting Subscribers
July '26
July '26
+159
in 0 channels
June '26
+128
in 0 channels
Get PRO
May '26
+131
in 1 channels
Get PRO
April '26
+89
in 1 channels
Get PRO
March '26
+57
in 1 channels
Get PRO
February '26
+87
in 0 channels
Get PRO
January '26
+90
in 0 channels
Get PRO
December '25
+78
in 0 channels
Get PRO
November '25
+86
in 1 channels
Get PRO
October '25
+112
in 1 channels
Get PRO
September '25
+125
in 0 channels
Get PRO
August '25
+95
in 0 channels
Get PRO
July '25
+84
in 0 channels
Get PRO
June '25
+93
in 0 channels
Get PRO
May '25
+90
in 0 channels
Get PRO
April '25
+93
in 0 channels
Get PRO
March '25
+123
in 1 channels
Get PRO
February '25
+94
in 0 channels
Get PRO
January '25
+181
in 0 channels
Get PRO
December '24
+231
in 0 channels
Get PRO
November '24
+241
in 0 channels
Get PRO
October '24
+239
in 0 channels
Get PRO
September '24
+183
in 0 channels
Get PRO
August '24
+158
in 0 channels
Get PRO
July '24
+117
in 0 channels
Get PRO
June '24
+102
in 0 channels
Get PRO
May '24
+139
in 0 channels
Get PRO
April '24
+108
in 0 channels
Get PRO
March '24
+150
in 0 channels
Get PRO
February '24
+110
in 0 channels
Get PRO
January '24
+139
in 0 channels
Get PRO
December '23
+131
in 0 channels
Get PRO
November '23
+64
in 0 channels
Get PRO
October '23
+61
in 0 channels
Get PRO
September '23
+52
in 0 channels
Get PRO
August '23
+38
in 0 channels
Get PRO
July '23
+52
in 0 channels
Get PRO
June '23
+52
in 0 channels
Get PRO
May '23
+43
in 0 channels
Get PRO
April '23
+45
in 0 channels
Get PRO
March '23
+56
in 0 channels
Get PRO
February '23
+59
in 0 channels
Get PRO
January '23
+51
in 0 channels
Get PRO
December '22
+1 404
in 0 channels
| Date | Subscriber Growth | Mentions | Channels | |
| 28 July | +1 | |||
| 27 July | +3 | |||
| 26 July | +7 | |||
| 25 July | +2 | |||
| 24 July | +8 | |||
| 23 July | +3 | |||
| 22 July | +5 | |||
| 21 July | +3 | |||
| 20 July | +6 | |||
| 19 July | +4 | |||
| 18 July | +6 | |||
| 17 July | +4 | |||
| 16 July | +5 | |||
| 15 July | +5 | |||
| 14 July | +1 | |||
| 13 July | +6 | |||
| 12 July | +5 | |||
| 11 July | +6 | |||
| 10 July | +6 | |||
| 09 July | +7 | |||
| 08 July | +7 | |||
| 07 July | +8 | |||
| 06 July | +8 | |||
| 05 July | +10 | |||
| 04 July | +8 | |||
| 03 July | +7 | |||
| 02 July | +13 | |||
| 01 July | +5 |
Channel Posts
| 2 | https://www.youtube.com/watch?v=w0cshQOvA7M | 616 |
| 3 | OpenClatura: an open-source structure-to-name tool
OpenClatura is a new open-source Python package for generating systematic chemical names from SMILES.
Developed by Adrian Mirza, Kevin Maik Jablonka, and Rostislav at LAMA Lab, it aims to provide an open and inspectable alternative to structure-to-name tools such as ChemDraw’s naming functionality.
OpenClatura uses a rule-based approach, exposes intermediate naming decisions, and supports optional OPSIN round-trip checks.
The project is currently in beta, and feedback is very welcome, especially on:
• installation or compatibility issues
• difficult or unusual molecules
• unexpected names or failed cases
• possible applications and integrations
Install from PyPI:
pip install openclatura
Try it from the command line:
openclatura name "CC(=O)Nc1ccccc1"
GitHub and documentation:
https://github.com/lamalab-org/openclatura
Issues:
https://github.com/lamalab-org/openclatura/issues
Even a quick installation check or one difficult test molecule would help. | 1 003 |
| 4 | 🚀 CP2K v2026.2 released
Main new features:
• DFT+U, Löwdin analysis and Harris functional with k-points
• k-point symmetry reduction and wavefunction extrapolation
• ACE acceleration for HFX/ADMM
• Broadened DOS/PDOS with k-point projections
• Brownian-chain molecular dynamics for path integrals
• Fixed-volume cell optimization
• Improved NEB output and CIF/EXTXYZ structure export
• CUDA-accelerated Hartree–Fock exchange via libGint
• New LibFCI active-space solver
• openPMD output support
Release notes and downloads:
https://github.com/cp2k/cp2k/releases/tag/v2026.2 | 892 |
| 5 | https://youtu.be/uqg7_kiOFhY?is=KsK7_8H4R9qH1qjX | 975 |
| 6 | https://youtu.be/wKthfJEkMT0?is=K6FFSTFrU4fxWJjf | 1 021 |
| 7 | https://www.youtube.com/watch?v=7tevU4Cu4XE | 1 118 |
| 8 | https://www.youtube.com/watch?v=CQgXkyKSEjQ | 1 116 |
| 9 | Springer Nature un-retracts Planck papers, citing “human error” – Retraction Watch https://share.google/LjHEIGydQI3eTYj8e | 1 075 |
| 10 |  No text... | 2 357 |
| 11 | No text... | 1 509 |
| 12 | https://www.youtube.com/watch?v=YG9eXUzlHRk | 1 403 |
| 13 | The third edition of our school "Quantum Chemistry of Excited States (QCES)" in Cluj, Romania (28/09-02/10) is open for registrations. https://Inkd.in/ezEcVNEK
This school, run by Valera Veryazov, Giovanni Li Manni, Luca De Vico, Kasia Pernal and Felix Plasser is developed to teach excited-state computations to PhD students covering theoretical and practical aspects featuring extended hands-on sessions. | 14 |
| 14 | The third edition of our school "Quantum Chemistry of Excited States (QCES)" in Cluj, Romania (28/09-02/10) is open for registrations. https://Inkd.in/ezEcVNEK
This school, run by Valera Veryazov, Giovanni Li Manni, Luca De Vico, Kasia Pernal and myself is developed to teach excited-state computations to PhD students covering theoretical and practical aspects featuring extended hands-on sessions. | 2 |
| 15 | 📢 Ireland – PhD Position in Quantum Chemistry at Trinity College Dublin
🏛 University: Trinity College Dublin
🌍 Country: Ireland
🎓 Fields:
Chemistry, Chemical Engineering, Quantum Chemistry, Computational Science, Materials Science
Are you passionate about advancing sustainable chemistry and eager to harness the power of quantum simulations and machine learning for real-world impact? If you aspire to contribute to greener chemical processes and develop next-generation catalysts, a fully funded PhD position at Trinity College Dublin could be your ideal next step.
The focus of this PhD project is “Data-enhanced Quantum Chemistry for Predictive Catalyst Design.” Catalysts are the backbone of modern chemical manufacturing, enabling efficient production of countless materials and fuels. However, the majority of industrial catalysts rely on precious metals like platinum and rhodium—elements that are not only scarce and expensive but also pose significant environmental challenges due to their extraction and processing.
🔗 Find out more and Apply Now:
⚠️ Android users: If it doesn't open, use "Open in browser"
https://phdfinder.com/2026/06/29/ireland-phd-position-in-quantum-chemistry-at-trinity-college-dublin/
━━━━━━━━━━ | 1 205 |
| 16 | MSSC2026 - Ab initio Modelling in Solid State Chemistry
London (UK), September 14-18, 2026
Directors: S. Casassa - A. Erba - N.M. Harrison - G. Mallia
https://www.imperial.ac.uk/mssc/mssc2026/
The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Theoretical Chemistry Group of the University of Torino, in collaboration with the Computational Materials Science Group of the Science and Technology Facilities Council (STFC), are organising the MSSC2026 Summer School on "Ab initio Modelling in Solid State Chemistry".
The School is designed for Master and Ph.D. students, as well as for post-docs and researchers who have an interest in getting or strengthening a background in Computational Solid State Chemistry, Physics, Materials Science, Surface- and Nano-Science.
The week-long School consists of morning lectures and afternoon hands-on tutorial sessions, where the formal framework and functionalities of the CRYSTAL electronic structure package will be explored (https://www.crystal.unito.it/features.html).
While we strongly encourage in-person participation, we also offer the possibility to attend remotely through streaming of morning lectures and afternoon hands-on tutorials.
Participants will have the opportunity to present their research at a poster session.
Topics covered in the School include:
basics of solid-state physics,
density-functional theory,
electronic structure of materials;
use of local basis sets;
spin-orbit coupling and magnetism;
elasticity;
lattice dynamics, vibrational spectroscopy (IR and Raman) and thermodynamics;
transport properties;
electron density analysis;
parallel computing and response properties.
You can register at:
https://www.imperial.ac.uk/mssc/mssc2026/registration/
Friday 24 July - Deadline for payment of early bird fees.
See the website for further details:
https://www.imperial.ac.uk/mssc/mssc2026/ | 1 004 |
| 17 | Generative AI and Structure-Based Workflow for the De Novo Design and Optimization of DprE1 Inhibitor Candidates
Decaprenylphosphoryl-β-D-ribose 2′-epimerase 1 (DprE1) is a key target for tuberculosis drug discovery. We developed a hybrid generative AI and structure-based workflow to optimize DprE1 inhibitors from TCA1. After nine optimization cycles, the best candidates showed improved predicted drug-like properties, binding affinity, and complex stability. GTD_9.7 and GTD_9.4 emerged as the most promising molecules, highlighting the potential of generative AI to accelerate anti-tuberculosis drug discovery.
https://chemrxiv.org/doi/full/10.26434/chemrxiv.15004861/v2 | 1 010 |
| 18 | Why did this journal retract two 1940s papers by Max Planck? - Ars Technica https://share.google/U78PrjBxBZX4Vi4DM | 1 046 |
| 19 | 🚀 OMNI-P2x is now out in Nature Communications
Very interesting development for anyone working with excited states, photochemistry, UV/Vis spectra, and nonadiabatic dynamics.
OMNI-P2x is a universal neural network potential for ground and excited electronic states in small-molecule chemical space. The idea is very attractive: approaching TD-DFT-level excited-state predictions at much lower computational cost, while still allowing fine-tuning for specific systems.
🔬 Why it matters
OMNI-P2x can be used for excited-state simulations, UV/Vis spectroscopy, photodynamics, and the rational design of visible-light-absorbing azobenzene systems.
🧪 Particularly relevant for
• Ground- and excited-state simulations
• UV/Vis spectrum prediction
• Photodynamics applications
• Nonadiabatic molecular dynamics workflows
• Machine-learning potentials for excited states
• Downstream fine-tuning for specific molecular systems
A nice aspect is that the authors are not selling it as magic. The applicability domain is still limited and there is room for improvement, but OMNI-P2x looks like a meaningful step toward making excited-state calculations more accessible and scalable.
🌐 Try OMNI-P2x online
https://aitomistic.xyz
💻 Run locally / integrate into workflows
https://github.com/dralgroup/mlatom
📘 Tutorial
https://aitomistic.com/mlatom/tutorial_omnip2x.html
📄 Paper
Martyka, M.; Tong, X.-Y.; Jankowska, J.; Dral, P. O. et al. OMNI-P2x universal neural network potential for excited-state simulations. Nature Communications 2026, 17, 4949.
https://doi.org/10.1038/s41467-026-71380-5
🔬 Follow-up Chem. Sci. work
https://doi.org/10.1039/D5SC09557C
#QuantumChemistry #ComputationalChemistry #MachineLearning #MLPotentials #OMNIP2x #MLatom #ExcitedStates #TDDFT #Photochemistry #Photodynamics #NonadiabaticDynamics #UVVis #Azobenzene #MolecularSimulation #ScientificComputing | 1 375 |
| 20 | 🚀 OpenQP: open-source quantum chemistry with MRSF-TDDFT
A useful tool to keep on the radar: Open Quantum Platform (OpenQP), an open-source quantum chemistry package focused on excited states, spin-flip methods, photochemistry, and nonadiabatic dynamics.
🔬 Why it matters
OpenQP includes HF/DFT, TDHF/TDDFT, SF-TDDFT, MRSF-TDDFT, analytic gradients, vibrational analysis, NACs, SOCs, MECI/MECP searches, OpenMP/MPI parallelization, and a Python interface.
🧪 Particularly relevant for
• Excited-state calculations
• Spin-flip TDDFT and MRSF-TDDFT
• Conical intersections
• Nonadiabatic dynamics
• Photochemistry and photophysics
• Method development in an open-source ecosystem
🔗 GitHub:
https://github.com/Open-Quantum-Platform/openqp
📄 JCTC paper:
https://doi.org/10.1021/acs.jctc.4c01117
🌐 Website:
https://www.openqp.org
#QuantumChemistry #ComputationalChemistry #OpenQP #MRSFTDDFT #TDDFT #SpinFlip #ExcitedStates #Photochemistry #NonadiabaticDynamics #ConicalIntersections #ElectronicStructure #OpenSource #ScientificComputing #HPC | 1 272 |
