We’ve integrated with Open Reaction Database (~1.5 million of unique molecules in ~2.5 million reactions)! Enter a structure, find in which reactions it was spotted and get the details: meve.elsci.io. It's public and is free for everyone.

#drugdiscovery #materialscience #chemistry #cheminformatics

https://meve.elsci.io/

📢 Course: Electronic-Structure Simulations for Large-Scale Facilities

The Laboratory for Materials Simulations (LMS) at PSI is organizing a 4-day focused course on electronic-structure simulations, tailored for experimentalists working at large-scale facilities.

🖥 Course Topics & Schedule
📅 April 3, 4, 7, and 9 (14:00-16:00 CEST)
📍 PSI Auditorium & Online Streaming

🔹 April 3 – Fundamentals of electronic-structure theories: DFT and beyond
👨‍🏫 Prof. Nicola Marzari (EPFL & PSI)

🔹 April 4 – Predicting materials properties with electronic-structure simulations
👨‍🏫 Prof. Nicola Marzari (EPFL & PSI)

🔹 April 7 – Practical guide to DFT simulations (Hands-on session)
👨‍🏫 Dr. Giovanni Pizzi (PSI) & Team

🔹 April 9 – Automated simulations for large-scale-facility applications
👨‍🏫 Dr. Giovanni Pizzi (PSI) & Team

☕️ Coffee Break at 16:00 after each module
💡 Extra support for hands-on sessions (April 7 & 9) from 16:00-17:00 for in-person attendees

🛠 Hands-on Learning
Participants will execute simulations via AiiDAlab (browser-based platform). Topics include:
✅ Crystal-structure relaxation with DFT
✅ Electronic properties: band structures & density of states
✅ Lattice dynamics & spectroscopy: phonons, IR/Raman, neutron scattering
✅ Muon spectroscopy (µSR)
✅ Additional workflows: XPS, XAS, Bader charge analysis, Wannier functions, DFT+U(+V)

📡 Join Online
🔗 Webinar ID: 69151603685 | Passcode: 5858
🔗 Zoom Link: https://epfl.zoom.us/j/69151603685?pwd=i3anGK0ZKAtaefafWrfGOIT6gPbGUt.1

⚠️ Online attendees: No direct interaction/support, but tutorial materials will be sent before the sessions.

📝 Register Now! (By March 30)
🔗 Registration Link: https://forms.gle/ZdkQCjxLymTjVehP7

#DFT #QuantumSimulations #MaterialsScience #ComputationalChemistry #PSI #AiiDAlab

Practical Cheminformatics Tutorials

https://github.com/PatWalters/practical_cheminformatics_tutorials

🚀 Open PhD Position in Computational Astrobiology and Quantum Chemistry
📍 *Chalmers University of Technology, Gothenburg – Sweden 🇸🇪*

We are looking for a motivated PhD student to join an exciting project exploring the origin of life chemistry on Saturn’s moon Titan, in collaboration with researchers at NASA’s Jet Propulsion Laboratory.

📌 The position offers:
– Cutting-edge research
– A vibrant academic environment in coastal Gothenburg
– Competitive salary & excellent benefits

📅 Deadline: May 4th (Star Wars Day!)

🔗 More info & application:
https://www.chalmers.se/en/about-chalmers/work-with-us/vacancies/?rmpage=job&rmjob=13832&rmlang=UK

🙏 Please share to help us find the right candidate!

Emory University has developed AutoSolvateWeb, a user-friendly chatbot designed to make complex quantum mechanical simulations accessible to nonexperts, including undergraduate chemistry majors. This free, cloud-based platform guides users through setting up molecular simulations and visualizing molecules in solution via natural language interactions.

https://news.emory.edu/features/2025/03/esc_chatbot_chemistry_nonexperts_26-03-2025/index.html

The webinar "Modelling antibodies in the post-Alphafold era: where are we now?" is next week on Tuesday 8 April at 15:00 CET

Don't forget to register ➡️ bit.ly/4bYUozP

#antibody #HADDOCK #AlphaFold #proteindesign #compchem
@amjjbonvin.bsky.social

🔬 Pre-announcement: Over 30 Marie Skłodowska-Curie Postdoc Fellowships

The Institute of Physics of the Czech Academy of Sciences (FZU) is offering a prestigious 2-year postdoctoral fellowship program under the Physics for Future (P4F) Marie Skłodowska-Curie COFUND initiative.

🌍 Host institutions:

FZU: https://www.fzu.cz/

ELI Beamlines: https://www.eli-beams.eu/

Program site: https://p4f.fzu.cz/

🧪 Fields of research include:
Condensed matter physics, astronomy, astrophysics, cosmology, atomic/molecular/chemical physics, biophysics, fluids and plasma (incl. surface physics), high-energy physics, nanomaterials, nuclear physics, optics, and statistical physics.

📅 Timeline

Call opens: August 2025

Deadline: 10 October 2025

Number of fellowships: 33

🎓 Eligibility requirements

Ph.D. completed (or all requirements fulfilled) by the deadline

Max. 8 years of postdoctoral experience

Must comply with the MSCA mobility rule (not have resided/worked in Czechia for more than 12 months in the last 3 years before the deadline)

💶 What’s included

2-year employment contract

Monthly gross salary:
• €3,232 (no family allowance)
• €3,416 (with family allowance)

Generous research expenses

Career development support and training in soft/transferable skills

📨 How to apply
Submit your project proposal in English via the online portal:
➡️ https://p4f.fzu.cz/

📧 For inquiries:
Contact Markéta Iffland – p4f@fzu.cz

#Postdoc #Fellowship #MarieCurie #MSCA #Physics #ResearchOpportunity #Czechia #FZU #ELIBeamlines #P4F #CondensedMatter #Astrophysics #Optics #HighEnergyPhysics #NanoScience

Dear Ladies and Gentlemen,
Greetings.
As part of VCCA-2025 [11-15 Aug 2025], there will be a virtual symposium on
chemistry and its applications.
You are invited to submit an abstract and participate.
Visit the following;
VCCA-2025; https://sites.google.com/uom.ac.mu/vcca-2025/home
Virtual Symposium on Computational Chemistry:
https://sites.google.com/uom.ac.mu/vcca-2025/symposium?authuser=0

🚨 PhD Position in Machine Learning for Orbital-Free Density Functional Theory 🚨

📍 Heidelberg University, Germany

The Institute for Theoretical Physics (ITP) and the Interdisciplinary Center for Scientific Computing (IWR) invite applications for a PhD position in physics, focusing on orbital-free density functional theory (OF-DFT) using machine-learned functionals.

🔬 Research Focus:
Orbital-free density functional theory offers computational accuracy comparable to coupled-cluster methods but at significantly lower computational cost. Currently, precise density functionals are limited, especially for open-shell systems. This project will implement and extend an existing codebase using machine learning techniques to develop high-quality functionals for open-shell systems.

👩‍💻 Candidate Profile:
- Background in Physics, Chemistry, or Computer Science
- Familiarity with condensed matter physics or theoretical chemistry
- Strong programming skills (Python, C, and Torch preferred)
- Motivation for collaborative, interdisciplinary research

👥 Supervisors:
- Prof. Maurits W. Haverkort (ITP)
- Prof. Fred Hamprecht (IWR)

📧 Apply by: April 30, 2025
Send applications to:
👉 m.w.haverkort@thphys.uni-heidelberg.de

Don't miss this exciting research opportunity!

#PhD #MachineLearning #Physics #Chemistry #DensityFunctionalTheory #OFDFT #HeidelbergUniversity #ResearchOpportunity

📄 Seminal Paper
Heitler, W., & London, F.
Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik
Zeitschrift für Physik, 44, 455–472 (1927).

🔗 https://doi.org/10.1007/BF01397394

One of the first quantum mechanical treatments of the chemical bond, the Heitler–London approach explained bonding in the hydrogen molecule by considering the exchange of electrons between atoms. This work laid the theoretical groundwork for the concept of electron sharing and resonance in molecules—a key idea that influenced later methodologies.