Computational and Quantum Chemistry

Simulating NMR Spectra using ORCA. By Alexander A. Auer @ MPI KoFo https://www.youtube.com/watch?v=DjHDKmQJ8Qs

Fully Funded PhD in Computational Chemistry in the Nicolaus Copernicus University in Torun Poland! Nicolaus Copernicus University We offer projects on 💡ML-NAMD: Combine machine learning and quantum chemistry to simulate long-timescale excited-state molecular dynamics for real molecular systems. 💡POL-NAMD: Relaxation dynamics of polaritons under strong light-matter coupling Supervisors: Dr. SAIKAT MUKHERJEE | Dr. hab. Anna Kaczmarek-Kędziera | Dr. hab. Piotr Żuchowski Requirements: • MSc in chemistry/physics • Strong background in theoretical and computational chemistry • Python/Fortran skills are a plus Positions are available in both doctoral schools: 👉🏻 Academia Copernicana interdisciplinary doctoral school 👉🏻 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

🚀 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 (3–6 months) for outstanding PhD students in chemistry, materials science, physics, computer science, engineering, mathematics, and related fields. 🌎 Open to PhD students currently enrolled at Latin American institutions. Research areas include: 🔹 AI for molecular and materials discovery 🔹 Scientific machine learning 🔹 Computational chemistry and physics 🔹 Autonomous and agentic AI systems 🔹 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. 📍 Toronto, Canada ⏳ Duration: 3–6 months 📅 Application Deadline: June 12, 2026 Apply by email: 📧 varinia@elagente.ca 📧 aspuru.exec@utoronto.ca More information: 🌐 https://lnkd.in/d9w_n2H6

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/

We are pleased to announce the launch of 𝐌𝐒𝐒𝐄 2026, 𝐌𝐨𝐥𝐞𝐜𝐮𝐥𝐚𝐫 𝐒𝐢𝐦𝐮𝐥𝐚𝐭𝐢𝐨𝐧𝐬 𝐟𝐨𝐫 𝐒𝐮𝐛𝐬𝐮𝐫𝐟𝐚𝐜𝐞 𝐄𝐧𝐠𝐢𝐧𝐞𝐞𝐫𝐢𝐧𝐠, the first international summer school dedicated specifically to this emerging field. The 𝐨𝐧𝐥𝐢𝐧𝐞 event will be hosted by the The The University of Manchester from 1–4 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: • 𝘍𝘶𝘯𝘥𝘢𝘮𝘦𝘯𝘵𝘢𝘭𝘴 𝘰𝘧 𝘮𝘰𝘭𝘦𝘤𝘶𝘭𝘢𝘳 𝘴𝘪𝘮𝘶𝘭𝘢𝘵𝘪𝘰𝘯𝘴 • 𝘗𝘳𝘪𝘯𝘤𝘪𝘱𝘭𝘦𝘴 𝘰𝘧 𝘧𝘭𝘶𝘪𝘥-𝘳𝘰𝘤𝘬 𝘪𝘯𝘵𝘦𝘳𝘢𝘤𝘵𝘪𝘰𝘯𝘴, 𝘪𝘯𝘵𝘦𝘳𝘧𝘢𝘤𝘪𝘢𝘭 𝘱𝘩𝘦𝘯𝘰𝘮𝘦𝘯𝘢, 𝘢𝘯𝘥 𝘵𝘳𝘢𝘯𝘴𝘱𝘰𝘳𝘵 𝘱𝘳𝘰𝘱𝘦𝘳𝘵𝘪𝘦𝘴 𝘪𝘯 𝘱𝘰𝘳𝘰𝘶𝘴 𝘮𝘦𝘥𝘪𝘢 • 𝘉𝘦𝘴𝘵 𝘱𝘳𝘢𝘤𝘵𝘪𝘤𝘦𝘴 𝘧𝘰𝘳 𝘴𝘦𝘵𝘵𝘪𝘯𝘨 𝘶𝘱, 𝘳𝘶𝘯𝘯𝘪𝘯𝘨, 𝘢𝘯𝘥 𝘷𝘢𝘭𝘪𝘥𝘢𝘵𝘪𝘯𝘨 𝘮𝘰𝘭𝘦𝘤𝘶𝘭𝘢𝘳 𝘴𝘪𝘮𝘶𝘭𝘢𝘵𝘪𝘰𝘯𝘴 • 𝘈𝘱𝘱𝘭𝘪𝘤𝘢𝘵𝘪𝘰𝘯𝘴 𝘵𝘰 𝘴𝘶𝘣𝘴𝘶𝘳𝘧𝘢𝘤𝘦 𝘨𝘢𝘴 𝘴𝘵𝘰𝘳𝘢𝘨𝘦 𝘢𝘯𝘥 𝘦𝘯𝘦𝘳𝘨𝘺 𝘴𝘺𝘴𝘵𝘦𝘮𝘴 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: 🌐 https://www.msse-hub.com/

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

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.

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 Alán 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 👥: https://www.linkedin.com/company/the-matter-lab-uoft/ BlueSky 🦋: https://bsky.app/profile/thematterlab.bsky.social More info in the link below: 🌎 https://latam.matterlab.world/

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 👀👉: https://github.com/kszenes/moltui

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/

Ketcher 🧪 Ketcher is a free, open-source, web-based chemical structure editor for drawing molecules and reactions. It includes: • Fast 2D chemical structure drawing • 3D structure visualization • Template libraries • Stereochemistry support • Reaction drawing and atom-to-atom mapping • R-group and S-group tools • Structure cleanup • CIP descriptor calculation • Molecular formula and molecular weight calculation • OCR for recognizing chemical structures from images • Import/export support for Molfile, RXN, SMILES, CML, SDF, CDX/CDXML, InChI, InChIKey, and more • SVG rendering for clean browser display • Easy integration into custom web applications, including React-based projects A serious tool for chemists, teachers, students, and developers. ⚗️ Stop paying for chemistry editors before checking what open source can already do. 🔓 Repository: https://github.com/epam/ketcher Use it online: https://lifescience.opensource.epam.com/KetcherDemoSA/index.html

ASH: a multi-scale, multi-theory modelling program ⚛️ Tired of being locked into one code's ecosystem? Meet ASH — 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 — drive your favorite code from a single Python script: ORCA · xTB · CP2K · Psi4 · PySCF · ccpy · Dalton · MRCC · CFour · MNDO · TeraChem · QUICK · Gaussian · NWChem Perfect for automating workflows, multi-scale modelling, and benchmarking across methods without rewriting half your pipeline. 🆓 Free & open-source on GitHub: https://github.com/RagnarB83/ash 🚀 Try it live in Colab: [ASH in Google Colab](https://colab.research.google.com/drive/11-FG7eTElCvcMNZiTIEXcdWjcR4YWRS-#scrollTo=ViPg1cGuck_a)