Promising anticancer molecule identified
https://phys.org/news/2022-06-anticancer-molecule.html

Watch "Introduction to CP2K (6/7) - Metadynamics, NEB Methods (Marcella Iannuzzi)" on YouTube
https://youtu.be/t8jxq4e0Qtw

Postdoc Position in Computational Materials at Korea Institute of Science and Technology (KIST)

A one-year postdoctoral position with possible extension up to multi-years is available in the group of Dr. Jung-Hoon Lee (https://sites.google.com/site/junghoonleedavid/research-interests) at Korea Institute of Science and Technology (Seoul, South Korea). The position will focus on first-principles calculations of fundamental properties of energy materials including photovoltaic materials, porous materials, 2D materials, etc. This postdoc will closely collaborate with experimentalists.

Candidates must have received a Ph.D. degree in Materials Science, Physics, Chemistry, or Chemical Engineering from university with a track record in publishing scientific research in international peer-reviewed journals. Strong background in DFT calculations. To apply, please send a CV (including a list of three references) to Dr. Jung-Hoon Lee via below e-mail:

Dr. Jung-Hoon Lee (jhlee84@kist.re.kr or jhlee.david@gmail.com)

PhD: Joint theory-experimental PhD position on simulation and experiment of azafullerene-based qubits on diamond substrates

Outstanding candidates are sought for a cross-disciplinary, joint modelling-experimental PhD, based half time in the Institute of Materials Jean Rouxel (Nantes, France) and the Jozef Stefan Institute (Ljubljana, Slovenia). The candidate will build on our earlier success developing molecular nanocarbon qubits, and move towards developing a fully operational quantum computer using molecular monolayer of azafullerene complexes as qubits, with read-write capability provided by nitrogen-vacancy defect centres embedded in diamond substrates. This challenging target will be achieved through experimental substrate preparation and characterisation at the JSI along with magnetic spin coherence studies of azafullerene complexes (EPR, NMR, …). Computer modelling at Nantes will explore new molecular crystal structures, spin distribution (hyperfine coupling parameters, etc), molecular surface self-organisation and rebonding, using a range of modelling techniques such as density functional theory, xTB, and potentially machine learning approaches. The project will involve close collaboration with experimental organic chemistry colleagues in Germany and Greece, and synchrotron visits to ELETTRA in Trieste.

JOB REQUIREMENTS:
Successful candidates should hold a MSc degree in Physics, Chemistry, or Materials Science (or similar). Good knowledge of English, both written and oral, is compulsory. Experience with linux and python is an advantage. They will need to be flexible and adaptable, able to work in different environments (different countries and laboratories, at ease with both experimental and theoretical modelling work).

ABOUT THE GROUPS:
With a staff of about 1050, the JSI is Slovenia’s leading scientific research institute, whose world leading reputation covers a broad spectrum of natural sciences, life sciences and engineering. The IMN is one of France’s primary materials research laboratories run by the CNRS national research organisation at Nantes University in west France. Both groups have international reputations in nanocarbon (notably fullerene) materials, and long experience of successfully collaborating and publishing together. Both have a range of other international collaborations which the candidate will be expected to participate in.

CONTRACT DETAILS:
The position is jointly funded for three years; half funded by the JSI Slovenia and half by the “LUMOMAT” network in Nantes. Salary at each partner will follow the legal scale for research positions in the local country. French funding comes from the LUMOMAT network and the candidate can be additionally entered for a competitive salary boost based on CV (four such boosts of €2500 are offered at PhD start to the pool of new LUMOMAT students, with more offered at the end of Year 2). If successful the student will receive a joint PhD from both Nantes and Ljubljana Universities. The language of the PhD is English (given the joint funding arrangement, non-English speakers cannot be considered for the post), with opportunities to learn and work in Slovenian and French at the local sites if of interest. Additional scientific and soft-skill training courses will be provided as part of the PhD.

HOW TO APPLY:
Candidates should send their CV (pdf) as well as a brief motivation letter to chris.ewels@cnrs-imn.fr (generic applications will not be treated) before July 14th 2022. They should also arrange for one letter of recommendation to be sent to the same address by their writer directly. The position begins in September 2022 but can start earlier if required. There is no closing date, the post is open until successfully filled. There is no restriction on candidate nationality but any candidate must pass governmental pre-screening imposed at the French partner site.

Why chemists can’t quit palladium
https://www.nature.com/articles/d41586-022-01612-3

Women in Computational Chemistry - HITS gGmbH
https://www.h-its.org/2020/07/17/women-in-computational-chemistry/

Registrations are open (closing tomorrow!)

The event is not free but does have online and in-person seats available.

https://pasc22.pasc-conference.org/

https://www.youtube.com/watch?v=iNQr67w0c9c

After years there is a new Avogadro 2 release
What's new:
* Insert DNA/RNA dialog @ghutchis (#909)
* Render close contacts @aerkiaga (#898)
* Create new layer from selection @ghutchis (#899)
* Tweak the mesh lighting .. now lights "from the top" @ghutchis (#880)
* Add an initial config widget to set mesh colors and opacity @ghutchis (#877)
* Import and retain space group information @ghutchis (#875)
* Write Gaussian cube files @ghutchis (#873)
* Add plugin to focus or unfocus selection @aerkiaga (#868)
* Implement close contact perception logic @aerkiaga (#862)
* Add formal charge to atom property tables @ghutchis (#839)
* Add support for formal charges @aerkiaga (#831)
* Add setting to reverse direction of scroll-to-zoom @ghutchis (#778)
* Tweak icons for label editor and selection @ghutchis (#776)
* Add tooltips to tools @ghutchis (#777)
* Add label editor to create custom labels @serk12 (#740)
* Add a copy graphics action

https://github.com/OpenChemistry/avogadrolibs/releases/tag/1.96.0

Open Access - The importance of stupidity in scientific research

A provocative noscript for an important subject. 😉

https://journals.biologists.com/jcs/article/121/11/1771/30038/The-importance-of-stupidity-in-scientific-research

PhD position in “Multi-scale atomistic simulations of heterostructures assembled from nanopatterned 2D materials”, HZDR, Dresden, Germany

A fully funded Ph.D. position in atomistic simulations is available immediately in a theory group
“Atomistic Simulations of Materials” (Group Leader Dr. Arkady Krasheninnikov) at the Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, Germany.

ln the project “New avenues to nanofabrication: assembly of vertical heterostructures from nanopatterned 2D materials” to be carried out in collaboration with the experimental group of Prof. J. Meyer, University of Tübingen, we will explore fundamentally new ways to arrange matter into arbitrary 3D shapes by stacking 2D materials patterned with focused electron or ion beam. Atomistic simulations are expected to help choosing the optimum parameters for nanostructuring and provide insights into the properties of the heterostructures.

Essential Requirements
* Master degree in solid-state physics or computational physics;
* Good knowledge of theoretical solid state physics and advanced quantum mechanics.
* Excellent noscripting and programming skills;
* Experience with atomistic simulations (molecular dynamics, density-functional theory calculations) is highly desirable but not mandatory;
* Excellent written and oral communication skills in English;
* Readiness to work in an international team and closely collaborate with experimentalists.

Tasks
* Carry out multi-scale atomistic simulations using density-functional theory and analytical potential molecular dynamics aimed at understanding the effects of electron and ion irradiation on 2D materials;
* Carry out electronic structure calculations for 2D materials patterned by the electron beam and their heterostructures;
* Develop the dedicate software for modelling of defect production in two-dimensional materials under irradiation;
* Closely collaborate with the experimental groups involved in the project.

Duration and salary
The total duration of the positions is three years (with possible extension up to 6 months). The starting date is 01.09.2022, or as soon as possible after that date. The salary is based on the collective agreement TVöD-Bund.

How to apply
Interested applicants should submit the complete application consisting of a cover letter, CV, a copy of study records (trannoscript), certificates confirming Master degree, and optionally contact information of two researcher who could give a recommendation through

https://www.hzdr.de/db/Cms?pNid=490&pOid=65943&pContLang=en

The deadline for applications is 01.07.2022. The application should be submitted in English.

For more information, please contact Dr. Arkady Krasheninnikov (a.krasheninnikov@hzdr.de).

See also
https://scholar.google.fi/citations?user=bPC6HXwAAAAJ
https://www.hzdr.de/db/Cms?pOid=46208&pNid=138

Dear colleague,

you are invited to register for the seventh QBtopIC event on Friday, June 24th 2022 at 16:00 CEST.
Carole Duboc has invited Max García-Melcher and Vera Krewald for a discussion on the prediction of reaction mechanisms in homogeneous and heterogeneous catalysis. As in all previous QBtopICs, you are welcome to put forward your questions or comments during the session using the Zoom chat function.

Registration is now open: https://forms.gle/2NpCohp8JsgWc9Mq7. You will receive an e-mail with a Zoom link approximately 24 hours before the event.

ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment. Can do single-point calculations, geometry optimizations, surface scans, molecular dynamics, numerical frequencies etc. using a MM, QM or QM/MM Hamiltonian. Interfaces to popular QM codes: ORCA, xTB, Psi4, PySCF, Dalton, CFour, MRCC.

https://github.com/RagnarB83/ash

Speeding Up Molecule Design With a New Technique That Can Delete Single Atoms
https://scitechdaily.com/speeding-up-molecule-design-with-a-new-technique-that-can-delete-single-atoms/

Postdoctoral position available in Prague

Information in the PDF available at the link below.

Apply via https://bit.ly/3bgIaY3

Fast cheminformatics fingerprint search, anywhere you use Python

Chemfp is an analytics platform for cheminformatics fingerprints. It contains command-line tools and an extensive Python library for fingerprint generation, high-performance similarity search, diversity selection, and exploratory research.

Its market-leading performance and comprehensive API make it easy for you to add fast similarity search anywhere you use Python.

Why chemfp?
* Do you want single-threaded search of 1M 1024-bit fingerprints in under 10 milliseconds?
* Do you want to make a sparse similarity matrix from 1M 2048-bit fingerprints in less than 30 minutes on a four core machine?
* Do you want to include fingerprint similarity results in your Python web application?
* Do you do MaxMin or sphere exclusion diversity selection?
... with fast reload times during development, and without the complexity of using a dedicated search server?
* Do you work with fingerprints from multiple chemistry toolkits, or have custom fingerprint types?
* Do you want command-line tools with sub-second similarity search times?
* Do you program in Python and want to write new fingerprint analysis programs?
* Do you want the option to have the source code with no time-based licensing?

https://chemfp.com/index.html