An excellent video on prompt engineering. In an era where everyone is using LLMs, anyone can benefit from some knowledge on how to better use these tools.

https://www.youtube.com/watch?v=uDIW34h8cmM

The ORCA 6.1 release event is coming!
here is the schedule - we will walk you through the features and you can discuss with the developers in real time.
Looking forward to it!

Understanding pore space in MOF structures is simple with the "display voids" function in Mercury — Jeff Lengyel shows us how here.

Watch the full free webinar on-demand: https://register.gotowebinar.com/recording/5372607885945338208?utm_campaign=10735978-FrameworksApr25&utm_content=333719989&utm_medium=social&utm_source=linkedin&hss_channel=lcp-2683138

Funded #PhD with focus on #cheminformatics #DrugDesign at University of Hamburg (Germany) ref: 148 | start: 01-Sep-2025 | duration: 3 years | closing: 27-Jun-2025 #CompChem

https://www.uni-hamburg.de/en/stellenangebote/ausschreibung.html?jobID=8e7216d7ba4ae403a7e544cf677bbe4530821467

🔷 CrysX – 3D Viewer
A high-fidelity cross-platform tool for crystal and molecular visualization

🧊 CrysX – Crystal Visualizer is a powerful application compatible with Windows, macOS, Linux, and Android. Built on the Unity3D engine, it offers unmatched graphical quality**—outperforming all existing tools for viewing molecules, crystals, and isosurfaces.

📂 Supports multiple file formats:
`.cif`, `.xyz`, `.cub`, `.mol`, `POSCAR`, `CONTCAR`, `extXYZ`, and Turbomole format.

🎓 **Designed for researchers, it allows:
▪️ Creation of illustrations for papers, graphical abstracts, journal covers, theses, and dissertations
▪️ Visualization of lattice planes, electric/magnetic field vectors
▪️ Modeling of supercells, thin films/quantum wells, quantum dots
▪️ Manipulation of structures (e.g., vacancies, impurities)
▪️ Measurement of bond angles and lengths

📘 Despite its advanced features, CrysX is easy to use and comes with detailed documentation and YouTube tutorials.

🔗 Learn more and download:
👉 [https://www.bragitoff.com/crysx-3d-viewer/](https://www.bragitoff.com/crysx-3d-viewer/)

\#Crystallography #MolecularVisualization #MaterialsScience #ResearchTools #CrystalViewer #CrysX #3DViewer #ComputationalChemistry #ScientificSoftware

🚨 *It’s happening tomorrow!*
Join us for a *special extra event* at the Virtual Winter School on Computational Chemistry (VWSCC) featuring the launch of Q-Chem 6.3.

🧪 *Free registration* gives you access to:
• A full day of live webinars
• Hands-on exercises
• In-depth demos of new features
• Interaction with the Q-Chem developers

🕔 *Schedule (Central European Time - CET)*:
• 17:00 — *Introduction to Q-Chem & IQmol* (Shannon Houck)
• 17:30 — *Exercise: Plotting and Interpreting MOs and IR spectra*
• 17:50 — *DFT & Energy Decomposition Analysis* (Martin Head-Gordon)
• 18:20 — *Exercise: DFT & EDA*
• 18:40 — *Excited States* (Kaushik Nanda)
• 19:10 — *Exercises: Excited States & Spectroscopy*
• 19:30 — *Q-Cloud: Introduction and Demonstration* (Shannon Houck)
• 19:45 — *Closing Remarks & What’s New in Q-Chem 6.3* (Shannon Houck)

🔗 Sign up now (free): https://winterschool.cc

\#VWSCC #QChem #QChem63 #ComputationalChemistry #QuantumChemistry #DFT

The big ORCA 6.1 event is coming (June 17th). Stay tuned!

Modern algorithms and ML models can dramatically accelerate R&D, helping companies find better molecules faster. But knowing how to incorporate computation isn't easy, and building the right infrastructure and expertise can take months or years.

Use modern computational techniques to design, simulate, and analyze molecules and materials through our web platform or API.

https://rowansci.com

Dear coworkers,

this is the link for the ORCA 6.1 webinar with the big ORCA 6.1. Release Event.

https://eu02web.zoom-x.de/j/68153270207?pwd=g9cZfX0KqzNgf2RRO7ibKGDBxAi3yb.1
Passcode:297206

please check the forum for more details.
https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=13462

The webinar will start tomorrow at CEST 12.00 but participants
will be able to dial in at 11.30.

Tomorrow!

📢 Postdoctoral Opportunity – CEA Paris-Saclay

A 2-year postdoc position is open at CEA Bruyères-le-Châtel / Université Paris-Saclay in collaboration with Dr. Marc Torrent and Dr. Fabien Bruneval.

🔬 Topic:
Excited electronic states using the GW approximation within the Projector Augmented-Wave (PAW) approach.
The goal is to resolve current limitations in GW+PAW calculations and integrate improvements into the ABINIT open-source software.

💻 Work involves both theoretical development and implementation, with access to CEA’s HPC infrastructure.

🎓 Requirements:

* PhD in physics or related field (obtained < 3 years ago, per French rules)
* Strong background in solid-state physics & programming
* Willingness to collaborate with multiple teams and contribute to ABINIT

📄 Full announcement (PDF):
http://www.molgw.org/documents/postdoc_gwpawhpc.pdf

📬 Applications to:
📧 marc.torrent@cea.fr
📧 fabien.bruneval@cea.fr

Enhancing Chemical Synthesis Planning: Automated Quantum Mechanics-Based Regioselectivity Prediction for C-H Activation with Directing Groups
https://chemrxiv.org/engage/chemrxiv/article-details/677fbf8081d2151a02705e45