PhD and Postdoc positions available at the Max Planck Institute
[1] Simulations of organic semiconductors:
https://www.mpip-mainz.mpg.de/759544/2022_05_Andrienko_MERCK

[2] Simulations of perovskite solar cells:
https://www.mpip-mainz.mpg.de/759523/2022_05_Andrienko_KAUST

Live Webinar: COVID Moonshot - Collaborative Antiviral Discovery

COVID Moonshot - A Collaborative Approach to Antiviral Discovery
Thursday, June 9 at 9:00 am PT, 12:00 pm ET and 17:00 BST

In the early days of the COVID-19 pandemic, a group of scientists hailing from academic and industrial organizations around the world came together with the ambitious goal of discovering an antiviral against the virus. Two years later, the COVID Moonshot consortium has identified multiple compounds to be entered into preclinical trial.

Join this webinar to hear behind-the-scene stories of COVID Moonshot and learn how this non-profit, open-science project was able to achieve significant results with limited resources.

Speakers: Monalisa Chatterji, PhD (Sekkei Bio Pvt. Ltd.), Ed Griffen, PhD
(MedChemica Ltd.) and Annette von Delft, MD, PhD (University of Oxford)

https://info.collaborativedrug.com/2022-q2-scientific-webinar

“Visualizing the Proton” – Physicists’ Innovative Animation Depicts the Subatomic World in a New Way
https://scitechdaily.com/visualizing-the-proton-physicists-innovative-animation-depicts-the-subatomic-world-in-a-new-way/

Crystal study may resolve DNA mystery
https://phys.org/news/2022-05-crystal-dna-mystery.html

Energy researchers invent chameleon metal that acts like many others
https://phys.org/news/2022-05-energy-chameleon-metal.html

As much pressure as Uranus' core: The first materials synthesis research and study in the terapascal range
https://phys.org/news/2022-05-pressure-uranus-core-materials-synthesis.html

Psi4 is an open-source first-class computational chemistry package that is built with Python bindings. The great part is that it can even work from the Jupyter Notebook. Here is a way for you to run Psi4 using the free Google Colab (yes, that gives you a lot of computational power for free!):

https://colab.research.google.com/drive/1Z5DWnToMWiKIM9k8fi3ux-GtrWYlQ5nw?usp=sharing

It is time to update your Periodic Table! ⏰
#IUPAC has just released a new Periodic Table https://iupac.org/what-we-do/periodic-table-of-elements/ with the revised standard atomic weights and/or the uncertainties of fourteen elements. https://degruyter.com/document/doi/10.1515/pac-2019-0603/pdf

Join my lab in Vienna!

We have one vacant PhD position starting June or later.
If you bring in a background in Biochemistry/Biotechnology, please apply via email.

Funding available for 4 y.
Deadline 31.05.2022

Please check: https://mdt.univie.ac.at

QuantumVITAS (Quantum Visualization Interacting Toolkit for Ab-initio Simulations) is a software aiming at bringing user friendly graphical user interface to quantum chemistry software. In the current stage Quantum ESPRESSO is the calculation engine.
https://www.quantumvitas.org/

(Thanks to D K Raman for the suggestion)

Scientists Just Measured a Mechanical Quantum System Without Destroying It
https://www.sciencealert.com/scientists-just-measured-a-mechanical-quantum-system-without-destroying-it

Assistant Professor/Postdoctoral Researcher in the area of data-driven material discovery

Institutes of Innovation for Future Society, Nagoya University (located in Nagoya City in Japan) is seeking a specially appointed assistant professor or postdoctoral researcher in the area of data-driven materials discovery. We are looking for a researcher who can enthusiastically promote research on machine learning and materials design algorithms based on computational data, and the search for specific functional materials in collaboration with experimental researchers. The position is open immediately, but the starting date is negotiable. The position is full-time and single-year contract with the possibility for additional years of support provided adequate progress on the project. The position will remain open until filled.

Desired qualifications: (1) PhD in Materials Science, Chemistry, Physics, Chemical Engineering, Informatics or closely related fields. (2) Prior experience with machine learning, materials informatics. (3) (option) Experience with ab-initio calculations. (4) Excellent oral and written communication skills that will facilitate interdisciplinary collaborations with multiple teams.

To apply: Please send your CV and a brief denoscription of your research interests to Dr. Ryoji Asahi (ryoji.asahi@chem.material.nagoya-u.ac.jp).

Long-hypothesized 'next generation wonder material' created for first time
https://phys.org/news/2022-05-long-hypothesized-material.html

** XTB version 6.5.0 is out!***

There is now a Windows binary available.

# New features
* Implemented ORCA Hessian for thermo submodule (#504)
* Add Oniom calculator (#573, #574, #577, #581, #578)
* Use mctc library for geometry input / output, (#591, #594, #592)
* support QCSchema JSON, QChem molecule files and FHI-aims geometry.in inputs
* Allow printing of GFN-FF topology lists (#545, #570)
* Add parameters for GFN1(Si)-xTB (#550)
* Added C API option to call gradient calculations on point charges (#584)
* Writing GFN-FF adjacency to output (#497)
* Implement noscript driver (#579)
* Reparametrization of Pt in Toluene for ALPB. (#524)

# Bug fixes
* Fix issues with structure converter (#604)
* Catch out-of-bounds indexing for constraints (#602)
* Don't check for existence of gfnff_topo (#595)
* Fix hessian calculations for single atoms (#587)
* Make sure to not allow filling more electrons than orbitals available (#526)
* Fix overflow of array for long dynamics (#554)
* Fix formatting in bond order printout (#544)
* Fix duplicated key entry in JSON dump (#537)
* Wrong cube sizing (#527)
* Initialize number of electrons in SP calculation (#525)
* Revert calculation of GFN-FF topological charges (#520)
* Bump C standard to C11 for using _Generic (#623)

# Refactoring
* Add reference for ALPB and GBSA model (#502)
* Use unit testing framework (#517)
* Refactor CMake build files (#518)
* Remove dead-code (symparam, symtrans) (#522)
* Update meson build options (#533)
* Update handling of charges in GFN-FF (#558, #609)
* Refactoring of external drivers (#568, #582)
* Add hessian calculation to calculator type (#569)
* Cleanup printout of spin (#576)
* Use iso_c_binding for building signal handlers (#622)

https://github.com/grimme-lab/xtb/releases/tag/v6.5.0

PhD student position at Florida State University

A fully-funded Ph.D. student position (starting in August 2022) is available in Prof. Chen Huang's group at the Department of Scientific Computing, Florida State University. We work in the field of density functional theory (DFT). The student may choose to work on one of the following projects: (a) developing a local-correlation method for large-scale DFT simulations with advanced exchange-correlation functionals, (b) developing a new orbital-free DFT method for efficient simulations of high-entropy alloys, and (c) developing a new local hybrid DFT for polaron simulations.

Candidates with a Bachelor's or Master's degree in physics, chemistry, materials science, or a related field are encouraged to apply. Since the projects require programming, prior programming experience is a plus, but not necessary.

Please contact Dr. Huang at chuang3@fsu.edu, if you are interested in this position. More details about our research can be found on the group's website: https://sites.google.com/site/huangfsu/home

https://psi-k.net/jobs/phd-student-position-at-florida-state-university

A special camera that can 'see' the intimate details of the helium-3 universe
https://phys.org/news/2022-05-special-camera-intimate-helium-universe.html