📢 PhD Position Available 📢

We are looking for a candidate for a PhD position on:

🔹 Ab initio Simulation of the Optical Properties of Metal Clusters in Solid Matrices
🔹 Focus: TDDFT calculations
🔹 Location: Marseille, France
🔹 Part of the ANR project "GNOME"

📄 Project details:
👉 https://amubox.univ-amu.fr/s/g8cE2jASEqWXiJ8

📩 Interested candidates should contact H.-Ch. Weissker by March 20, 2025.
📌 Check the project denoscription for details.

🔬 Don't miss this opportunity!

Best regards,
Hans-Christian Weissker

Read the paper!

Self-interaction correction to density-functional approximations for many-electron systems

Anna’s Archive

📚 The largest truly open library in human history. ⭐️ We mirror Sci-Hub and LibGen. We scrape and open-source Z-Lib, DuXiu, and more. 📈 42,424,101 books, 98,536,735 papers — preserved forever. All our code and data are completely open source.

https://annas-archive.org/

The journal PCCP is releasing the special edition "PCCP 2024 Emerging Investigators" with several state-of-the-art topics in several fields

The Special Collection can be accessed here: https://pubs.rsc.org/en/journals/articlecollectionlanding?sercode=cp&themeid=95542664-0966-4cd0-b2e6-f2dd80fe4d50

Dear all,

In this 2nd session of CompChem program we are going to learn the calculations related to computational chemistry applications of organic molecules by the use of GAUSSIAN software.
_Use the google form link below to register._
*DATES: 17-th March, 2025; 7.30 pm (VIRTUAL), (if required, we can extend it to next day also* )

The modules are divided as-

Module-1: Basic theoretical idea of Computational Chemistry, Use of Numerical Analysis, Introduction of GAUSSIAN and GAUSSVIEW Software.

Module-2: Input file preparation and their extensions

Module-3: Geometry Optimizations and its steps, why is it so important?

Module-4: HOMO-LUMO Visualisation

Module-5: Molecular Electrostatic Potential Mapping (MESP) & charge distribution

Registration: https://forms.gle/LEfwdFkNqgEYpqa97

(limited seats available, please register on or before 16th March, 11.00 pm, CONTACT: dftcompchem@gmail.com )

📢 PhD Position: Data-driven Atomistic Simulations for Ceramics

🏫 Institute of Materials Science and Technology, TU Wien, Austria
📅 Start date: Earliest from 01.05.2025
👩‍🏫 Supervisor: Dr. Nikola Koutna (Tenure-track Assist. Prof.)
🤝 Co-supervision & Mentoring: Prof. P. H. Mayrhofer & computational materials science experts

🔬 Research / Responsibilities:
✅ Part of the FWF project "Preventing materials failure under extreme loads"
✅ Ab initio calculations & ML interatomic potentials
✅ Molecular dynamics for ceramic-based materials (TM nitrides, borides, MAB phases)
✅ Nanoscale mechanical tests under experiment-relevant conditions
✅ Freedom to reformulate specific project aims & develop creative ideas

💰 Salary: According to FWF standard rates
👨‍💻 Team: Computational group (4-5 PhDs) + collaboration with experimental PhDs

📌 Qualifications:
✔️ MSc (or expected MSc) in Physics, Chemistry, Materials Science, or related field
✔️ Excellent English skills (written & spoken)
✔️ Proficiency in Linux & intermediate/advanced programming
✔️ Experience in ab initio, molecular dynamics, and/or ML techniques

📩 Application (Single PDF to: materialssciencewithnikola@gmail.com)
📄 CV
✉️ Cover letter
📜 Short summary of MSc thesis
📝 1-2 recommendation letters

📅 Online interviews: Selected candidates will be contacted within 1-3 weeks after application.

📢 Scholarship Opportunity: VASP Workshop 2025 🎓

Applications are open for scholarships supporting PhD and postdoc students to attend the VASP workshop in Rennes, France 🏛, from June 30 – July 4, 2025.

✅ Reduced fees: €440 ➡️ €165 for selected students
📅 Application deadline: April 14
📄 Apply by sending a motivation letter + CV to vasp@sciencesconf.org
🔗 More info: https://vasp.sciencesconf.org

Don't miss this fantastic opportunity! 🚀

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