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