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Computational and Quantum Chemistry
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A group dedicated to everything about theoretical and computational/quantum chemistry. Please, write in English only. Keep on-topic. Be respectful always.
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Kanal postlari
| 2 | Simulating NMR Spectra using ORCA.
By Alexander A. Auer @ MPI KoFo
https://www.youtube.com/watch?v=DjHDKmQJ8Qs | 585 |
| 3 | Fully Funded PhD in Computational Chemistry in the Nicolaus Copernicus University in Torun Poland!
Nicolaus Copernicus University
We offer projects on
๐กML-NAMD: Combine machine learning and quantum chemistry to simulate long-timescale excited-state molecular dynamics for real molecular systems.
๐กPOL-NAMD: Relaxation dynamics of polaritons under strong light-matter coupling
Supervisors: Dr. SAIKAT MUKHERJEE | Dr. hab. Anna Kaczmarek-Kฤdziera | Dr. hab. Piotr ลปuchowski
Requirements:
โข MSc in chemistry/physics
โข Strong background in theoretical and computational chemistry
โข Python/Fortran skills are a plus
Positions are available in both doctoral schools:
๐๐ป Academia Copernicana interdisciplinary doctoral school
๐๐ป Doctoral school of exact and natural sciences
Online application: 29 June - 3 July
https://www.linkedin.com/posts/saikat-mukherjee-641b7a1a_fully-funded-phd-in-computational-chemistry-share-7468998819981225984-WIVj/?utm_source=share&utm_medium=member_desktop&rcm=ACoAADByb54BZAu0zfSJLooSdNdx0bXFCOsvoA0 | 656 |
| 4 | ๐ Call for Applications : AI Research Internship at the University of Toronto
Are you a PhD student in Latin America passionate about AI for Science?
The Matter Lab at the University of Toronto is offering a limited number of funded research internships (3โ6 months) for outstanding PhD students in chemistry, materials science, physics, computer science, engineering, mathematics, and related fields.
๐ Open to PhD students currently enrolled at Latin American institutions.
Research areas include:
๐น AI for molecular and materials discovery
๐น Scientific machine learning
๐น Computational chemistry and physics
๐น Autonomous and agentic AI systems
๐น Accelerating scientific discovery using AI
Interns will contribute to El Agente, an emerging AI-for-Science platform, and work closely with researchers from the University of Toronto's Matter Lab and Acceleration Consortium.
๐ Toronto, Canada
โณ Duration: 3โ6 months
๐
Application Deadline: June 12, 2026
Apply by email:
๐ง varinia@elagente.ca
๐ง aspuru.exec@utoronto.ca
More information:
๐ https://lnkd.in/d9w_n2H6 | 648 |
| 5 | Elk version 11.0.2 released
elk-11.0.2
-further improved the Wannier90 interface; individual angular momentum
values can be specified for each species (rather than just the maximum)
-updated the Wannier90 examples; thanks to Markus Meinert, Wenhan Chen,
LN and Sebastian Kalhoefer for all the testing
-Wannier90 parameter generation now parallelised with OpenMP; thanks to
Wenhan Chen
-added complicated magnetic FeGe Wannier90 example
-Sebastian Kalhoefer and LN added tesseral tensor moments
-removed the logical variables 'tm3vdl'
-added 'tm3type'; this is 0 for real tensor moments corresponding to
Hermitian Gamma matrices, 1 for complex van der Laan tensor moments and
2 for real tesseral tensor moments
-improved the GGA potential used in the atomic code; this results in a
better starting density when 'xctsp' is set to a GGA functional
-changed the ULR density calculation back to double-precision
-fixed a problem with the TD 'step' vector potential
-Inho Lee fixed an issue with the documentation for 'genafieldt'
-fixed an issue which sometimes made CPU timings negative
-several improvements and optimisations
-added more documentation
https://sourceforge.net/projects/elk/ | 664 |
| 6 | Leveraging the Potential of Machine-Learning Interatomic Potentials for QM/MM Simulations | 842 |
| 7 | https://thestacks.org/publications/result-spectralora-molecular-alignment#RamanSpectroscopy | 852 |
| 8 |  We are pleased to announce the launch of ๐๐๐๐ย 2026, ๐๐จ๐ฅ๐๐๐ฎ๐ฅ๐๐ซ ๐๐ข๐ฆ๐ฎ๐ฅ๐๐ญ๐ข๐จ๐ง๐ฌ ๐๐จ๐ซ ๐๐ฎ๐๐ฌ๐ฎ๐ซ๐๐๐๐ ๐๐ง๐ ๐ข๐ง๐๐๐ซ๐ข๐ง๐ , the first international summer school dedicated specifically to this emerging field.
The ๐จ๐ง๐ฅ๐ข๐ง๐ย event will be hosted by the The The University of Manchester from 1โ4 September 2026.
This four-day program is designed for graduate students, early-career researchers, and professionals interested in molecular simulations and their applications in subsurface engineering and energy systems.
We will cover topics including:
โข ๐๐ถ๐ฏ๐ฅ๐ข๐ฎ๐ฆ๐ฏ๐ต๐ข๐ญ๐ด ๐ฐ๐ง ๐ฎ๐ฐ๐ญ๐ฆ๐ค๐ถ๐ญ๐ข๐ณ ๐ด๐ช๐ฎ๐ถ๐ญ๐ข๐ต๐ช๐ฐ๐ฏ๐ด
โข ๐๐ณ๐ช๐ฏ๐ค๐ช๐ฑ๐ญ๐ฆ๐ด ๐ฐ๐ง ๐ง๐ญ๐ถ๐ช๐ฅ-๐ณ๐ฐ๐ค๐ฌ ๐ช๐ฏ๐ต๐ฆ๐ณ๐ข๐ค๐ต๐ช๐ฐ๐ฏ๐ด, ๐ช๐ฏ๐ต๐ฆ๐ณ๐ง๐ข๐ค๐ช๐ข๐ญ ๐ฑ๐ฉ๐ฆ๐ฏ๐ฐ๐ฎ๐ฆ๐ฏ๐ข, ๐ข๐ฏ๐ฅ ๐ต๐ณ๐ข๐ฏ๐ด๐ฑ๐ฐ๐ณ๐ต ๐ฑ๐ณ๐ฐ๐ฑ๐ฆ๐ณ๐ต๐ช๐ฆ๐ด ๐ช๐ฏ ๐ฑ๐ฐ๐ณ๐ฐ๐ถ๐ด ๐ฎ๐ฆ๐ฅ๐ช๐ข
โข ๐๐ฆ๐ด๐ต ๐ฑ๐ณ๐ข๐ค๐ต๐ช๐ค๐ฆ๐ด ๐ง๐ฐ๐ณ ๐ด๐ฆ๐ต๐ต๐ช๐ฏ๐จ ๐ถ๐ฑ, ๐ณ๐ถ๐ฏ๐ฏ๐ช๐ฏ๐จ, ๐ข๐ฏ๐ฅ ๐ท๐ข๐ญ๐ช๐ฅ๐ข๐ต๐ช๐ฏ๐จ ๐ฎ๐ฐ๐ญ๐ฆ๐ค๐ถ๐ญ๐ข๐ณ ๐ด๐ช๐ฎ๐ถ๐ญ๐ข๐ต๐ช๐ฐ๐ฏ๐ด
โข ๐๐ฑ๐ฑ๐ญ๐ช๐ค๐ข๐ต๐ช๐ฐ๐ฏ๐ด ๐ต๐ฐ ๐ด๐ถ๐ฃ๐ด๐ถ๐ณ๐ง๐ข๐ค๐ฆ ๐จ๐ข๐ด ๐ด๐ต๐ฐ๐ณ๐ข๐จ๐ฆ ๐ข๐ฏ๐ฅ ๐ฆ๐ฏ๐ฆ๐ณ๐จ๐บ ๐ด๐บ๐ด๐ต๐ฆ๐ฎ๐ด
There is an outstanding line-up of world-renowned scientists who will present their lectures followed by tutorial sessions, and hands-on training activities.
Submit your applications: ๐ https://www.msse-hub.com/ | 928 |
| 9 | In linear-response time-dependent density functional theory (LR-TDDFT), what is the Tamm-Dancoff approximation (TDA) actually doing to the excitation problem? | 808 |
| 10 | open access
Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals
Maximally entangled atomic orbitals provide a quantitative orbital-entanglement route to identify Lewis, multicenter, and aromatic bonding patterns beyond conventional localized-orbital pictures.
https://www.nature.com/articles/s41467-026-73527-w | 897 |
| 11 |  Matn yo'q... | 949 |
| 12 | Fun fact of the day
In nonadiabatic dynamics, the sign of an electronic eigenvector is arbitrary. A wavefunction can flip phase between adjacent MD steps without changing any observable, but finite-difference nonadiabatic couplings will treat that sign flip as a huge artificial derivative unless the phases are corrected. That is why the new CP2K NAC framework explicitly includes phase correction. | 1 330 |
| 13 | https://www.youtube.com/watch?v=yqLlgIaz1L0 | 1 384 |
| 14 | Are you into Theoretical and Computational Chemistry? Are you Latin American?
Do you want to connect with other Latinxs in Comp Chem?
This is for you!
Varinia Bernales and Alรกn Aspuru-Guzik (The Matter Lab, University of Toronto) created an online community to enable Latin American theoretical and computational chemists, both within and outside Latin America, to connect, share ideas, and build collaborative networks.
The Matter Lab has broader plans for this website, including an upcoming internship opportunity in their lab, as well as workshops, webinars, and summer schools.
Stay tuned for updates on The Matter Lab's social media:
LinkedIn ๐ฅ: https://www.linkedin.com/company/the-matter-lab-uoft/
BlueSky ๐ฆ: https://bsky.app/profile/thematterlab.bsky.social
More info in the link below:
๐ https://latam.matterlab.world/ | 1 564 |
| 15 | MolTUI: a terminal molecular viewer for quickly inspecting geometries
Kalman Szenes from ETH Zurich built a GUI for molecular visualization...inside the terminal!
Supports:
1) Trajectories
2) Single and multiple XYZ files
3) Orbitals
4) Normal modes
5) Cube files
6) Molden Files
7) ORCA GBW Files and Hess formats
You can install it via pip
pip install moltui
Also, you can take a look to the GitHub repo here ๐๐: https://github.com/kszenes/moltui | 1 336 |
| 16 | MOrbVis
A GPU-accelerated molecular orbital viewer for the browser. Load a Molden or Gaussian Cube file and interactively explore isosurfaces with WebGPU compute shaders. Also available as a standalone Windows desktop application.
https://yasuaki-ito.github.io/morbvis/ | 1 382 |
| 17 | https://www.youtube.com/watch?v=uVKMY-WTrVo | 1 790 |
| 18 | https://www.perplexity.ai/page/9153e572-4cf0-4e57-9bc9-739029cf9997 | 1 580 |
| 19 | Ketcher ๐งช
Ketcher is a free, open-source, web-based chemical structure editor for drawing molecules and reactions.
It includes:
โข Fast 2D chemical structure drawing
โข 3D structure visualization
โข Template libraries
โข Stereochemistry support
โข Reaction drawing and atom-to-atom mapping
โข R-group and S-group tools
โข Structure cleanup
โข CIP descriptor calculation
โข Molecular formula and molecular weight calculation
โข OCR for recognizing chemical structures from images
โข Import/export support for Molfile, RXN, SMILES, CML, SDF, CDX/CDXML, InChI, InChIKey, and more
โข SVG rendering for clean browser display
โข Easy integration into custom web applications, including React-based projects
A serious tool for chemists, teachers, students, and developers. โ๏ธ
Stop paying for chemistry editors before checking what open source can already do. ๐
Repository: https://github.com/epam/ketcher
Use it online: https://lifescience.opensource.epam.com/KetcherDemoSA/index.html | 1 534 |
| 20 | ASH: a multi-scale, multi-theory modelling program โ๏ธ
Tired of being locked into one code's ecosystem? Meet ASH โ a Python-based computational chemistry framework built around one elegant idea:
Separate the Hamiltonian from the job type.
Your QM/MM theory is one object. Your job (opt, freq, MD, scan, NEB...) is another. Mix and match freely.
What you can do:
- Single-point calculations
- Geometry optimizations
- Surface scans & relaxed PES
- Nudged Elastic Band (NEB) for reaction paths & TS
- Molecular dynamics
- Numerical frequencies
- QM/MM and ONIOM hybrid setups, built in minutes
Interfaces galore โ drive your favorite code from a single Python script:
ORCA ยท xTB ยท CP2K ยท Psi4 ยท PySCF ยท ccpy ยท Dalton ยท MRCC ยท CFour ยท MNDO ยท TeraChem ยท QUICK ยท Gaussian ยท NWChem
Perfect for automating workflows, multi-scale modelling, and benchmarking across methods without rewriting half your pipeline.
๐ Free & open-source on GitHub:
https://github.com/RagnarB83/ash
๐ Try it live in Colab:
[ASH in Google Colab](https://colab.research.google.com/drive/11-FG7eTElCvcMNZiTIEXcdWjcR4YWRS-#scrollTo=ViPg1cGuck_a) | 1 183 |
