Computational and Quantum Chemistry

Molview - Powerful molecular editor, online and free

https://app.molview.com/

SpectraGuru - A Spectra Analysis Application

SpectraGuru is a spectra analysis application designed to provide user-friendly tools for processing and visualizing spectra, aimed at accelerating your research. It functions as a dashboard or a specialized tool within a Python environment, organized with various modular functions that allow users to process spectroscopy data in a pipeline.

https://d2vdb5tvdlk3yc.cloudfront.net/

Do you ever wake up thinking, “What if we have a benzene ring, but with Si instead of C?” 🤔 Yeah, me too! 😄

Hexasilabenzene does exist, but it’s quite unstable! 😬 A 1985 study employed ab initio calculations to assess the aromatic stabilization energy of hexasilabenzene, finding it to be approximately half that of benzene.

Cuby - ruby framework for computational chemistry

Cuby is a computational chemistry framework written in ruby. For users, it provides an unified access to various computational methods available in different software packages. For developers, Cuby is much more - it is a complex framework that provides object-oriented access to the data enetering the calculations and to their results, making it easy to create new computational protocols by combining existing blocks of the framework.

http://cuby4.molecular.cz/index.html

📢 MOPAC v23.0.0: Major Update Release! 🚀

The latest MOPAC release is here, packed with new features that expand its accessibility beyond traditional command-line operations and disk-based I/O. Here's what's new in MOPAC v23.0.0:

🔹 Expanded Accessibility and Integration
- MDI Engine Support: MOPAC now integrates as an MDI Engine via the MolSSI Driver Interface (MDI) Library, enabling compatibility in multi-software workflows.
- Direct Library Calls: Run standard MOPAC calculations directly with the core library, making disk-based I/O more flexible and efficient.
- Diskless API: A new, purely diskless API with C bindings allows seamless integration with software written in C, Python, or Julia.

📱 Platform Support and Future Plans
MOPAC continues to support x86-based Windows, Mac, and Linux. However, as Apple phases out x86 support for Macs, MOPAC will transition to ARM-based Macs in the future while continuing to support x86 on Windows and Linux. The main distribution will use the fastest available BLAS/LAPACK libraries, such as Intel MKL for x86 and OpenBLAS or ARM vendor BLAS for ARM processors.

🔄 Key Updates and Fixes
Here are some highlights from this release:
- Improved EXCITED tests and XYZ packaging bug fixes by @godotalgorithm
- Updated actions and continuous integration configurations
- Enhanced API with C binding, error handling, and stateless functionality for modern applications

For the full list of updates and to download the latest version, check out the release here:
👉 [https://github.com/openmopac/mopac/releases/tag/v23.0.0](https://github.com/openmopac/mopac/releases/tag/v23.0.0)

Upgrade today and enjoy the latest improvements with MOPAC!

https://www.youtube.com/watch?v=MXs_vkc8hpY

https://techxplore.com/news/2024-04-brain.html

#PhD
🌞 Join the Future of Sustainable Energy with a PhD in SPETRA! 🌞

Are you eager to tackle fundamental challenges in sustainable energy? Ready to work in a diverse, multidisciplinary team on pioneering research?

📚 SPETRA PhD Program – Focusing on Materials for Sun-Powered Energy Transition:
The SPETRA program, hosted by the Luxembourg Institute for Science and Technology (LIST) and the University of Luxembourg, seeks motivated PhD candidates to work on groundbreaking projects that harness sunlight for energy.

🌱 Our Mission:
With a rapid shift needed from fossil fuels to renewable sources, solar and wind energy will be key to reducing greenhouse emissions. SPETRA will conduct cutting-edge research to develop efficient materials for sunlight-to-energy conversion, helping us meet climate goals.

🔬 Research Focus:
- Photovoltaics: 4 projects on advanced materials for direct sun-to-electricity conversion.
- Hybrid Solar Panels: 2 projects exploring ways to use sunlight's heat for efficiency.
- Green Hydrogen: 2 projects focused on using sunlight and novel catalysts for water-splitting.

💻 Theoretical Projects:
- Wide Gap Solar Absorbers: Advanced simulations on Cu(InGa)S₂ defects, supervised by Prof. Ludger Wirtz.
- Ferroelectric Materials: Studying phase transitions for pyroelectric energy harvesting, led by Prof. Jorge Íñiguez-González.

🎓 Why SPETRA?
SPETRA provides a unique training experience covering experiment, theory, physics, chemistry, and global energy systems. Doctoral candidates will engage in secondments with other network groups and attend regular SPETRA events, gaining not only scientific skills but also management and communication expertise tailored to their interests.

📌 Interested?
For more information about SPETRA and the thesis supervisors, visit the official project page: [https://www.uni.lu/research-en/research-projects/spetra/](https://www.uni.lu/research-en/research-projects/spetra/).

📄 To apply, submit:
1. CV
2. Full academic record
3. Motivation letter explaining why this position is for you!

*Please note: Applications via email will not be considered.*

The Elementary Multiperspective Material Ontology (EMMO)

The Elementary Multiperspective Material Ontology (EMMO) is the result of a multidisciplinary effort within the EMMC, aimed at the development of a standard representational ontology framework based on current materials modelling and characterization knowledge. Instead of starting from general upper level concepts, as done by other ontologies, the EMMO development started from the very bottom level, using the actual picture of the physical world coming from applied sciences, and in particular from physics and material sciences.

The EMMO has grown from the bottom (i.e. scientific application field) to the top (i.e. conceptualization), staying focused on the original scope while at the same time maintaining an approach as general as possible. The ontological framework has been built around concepts like elementary particles, wave-particle dualism, finiteness of space and time intervals coming from the perspective for experimental physics. The development of the middle and upper layers of the ontology has been functional to the respect of these low level concepts, to facilitate the understanding of the high level concepts to users with limited or no philosophical background.

https://emmo-repo.github.io/

Scientists just got 1 step closer to creating a 'superheavy' element that is so big, it will add a new row to the periodic table | Live Science
https://www.livescience.com/chemistry/elements/scientists-just-got-1-step-closer-to-creating-a-superheavy-element-that-is-so-big-it-will-add-a-new-row-to-the-periodic-table

A Bond-Based Machine Learning Model for Molecular Polarizabilities and A Priori Raman Spectra

The bugfix release ORCA 6.0.1 will be released today

ORCA 6 introduced significant changes to the ORCA code, marking a new era for the software. Naturally, a change of this magnitude comes with some unexpected bugs. Today’s release, ORCA 6.0.1, addresses these reported issues, and it is recommended to use this updated version instead of ORCA 6.0.0.

The ORCA 6.0.1 Linux & Windows distributions now contain the official XTB 6.7.1 binary !

So there is no need to install xtb separately, if that has not been done yet.


https://orcaforum.kofo.mpg.de/app.php/dlext/?cat=25

RELEASE NOTES: https://orcaforum.kofo.mpg.de/viewtopic.php?f=60&t=12475

https://research.google/blog/digitizing-smell-using-molecular-maps-to-understand-odor/

https://techxplore.com/news/2024-10-generation-perovskite-solar-cell-absorb.html

https://www.msn.com/en-us/news/technology/a-century-old-chemistry-rule-has-been-shown-to-be-wrong/ar-AA1tkb7V

https://phys.org/news/2024-10-polymer-gain-spintronic-insights.html

Cambridge Cheminformatics Meeting - 13 Nov, Hybrid (CCDC/on Zoom), free & open to all!

📅 Date: 13 November 2024
⏰ Time: 4pm (UK time)
📍 Location: Cambridge Crystallographic Data Centre (CCDC), Union Road, Cambridge/UK, or on Zoom.

🎟 Participation:
- In-person: Simply show up at the CCDC a bit before the start time.
- Online: Register at https://cam-ac-uk.zoom.us/meeting/register/tZ0lceCspjIqGtXbS--fKOlETHAlixsUNF9R#/registration

🔗 For more information about the event series, visit: https://c-inf.net/

Programme:

1. "My Learnings From Starting Standigm, a Leading Korean AI Drug Discovery Company"
📢 Speaker: Jinhan Kim, Standigm
🔗 More about the team: https://www.standigm.com/about/team

2. "Hypershape Recognition: a Generalised Moment-Based Molecular Similarity Framework"
📢 Speaker: Marcello Costamagna, University of Bergen
🔗 More about Marcello: https://kjeminytt.w.uib.no/2022/02/21/velkomen-marcello

3. "Comparison of Crystal Structure Similarity Algorithms and Analysis of Large Sets of Theoretically Predicted Structures"
📢 Speaker: Nicholas Francia, CCDC
🔗 More about Nicholas: https://scholar.google.es/citations?user=od-347UAAAAJ

🗣 Please circulate to anyone who might be interested!
The event is free and open to all. Looking forward to seeing many of you on the 13th!

https://phys.org/news/2024-10-spectroscopy-method-reveals-quantum-secrets.html

#PhD

Dear colleagues,

The newly formed Semiconductors and Microelectronic systems (SAM) group at TU Berlin has 2 open PhD positions in Neuromorphic Computing and Hardware for Artificial Intelligence (AI). We’re seeking passionate, self-motivated, and creative researchers eager to design and develop novel materials and devices for bio-inspired sensing and computing.

Inspired by the biological brain, our group will work on nanoelectronic materials and devices that host an innovative hardware-based AI—**neuromorphic computing**. This approach aims to overcome the limitations of software-based AI, enhancing energy efficiency, miniaturization, privacy, and scalability.

The SAM group is led by Prof. Priyamvada Jadaun, Chair Professor of Electrical Engineering and Computer Sciences at TU Berlin. Prof. Jadaun also holds a Visiting Scholarship at the University of California, Berkeley, USA, and an Affiliate position at Lawrence Berkeley National Laboratory, USA.

Please forward this opportunity to interested candidates. Application deadline: November 18, 2024.

🔗 More details on positions:
1. https://tub.stellenticket.de/en/offers/188619/
2. https://tub.stellenticket.de/en/offers/188620/

🔗 More on the group:
1. https://pjadaun.com
2. https://www.tu.berlin/en/sam

https://www.youtube.com/watch?v=ach9JLGs2Yc

https://phys.org/news/2024-10-newly-methodology-molecular-symmetry-theory.html

https://phys.org/news/2024-10-superconductivity-insights-quantum-material-mnbi8322te8324.html

https://www.chemistryworld.com/news/redox-fluid-ligand-stabilised-as-triradical-for-the-first-time/4019662.article

#PostDoc

Applications are invited for a Postdoctoral position at the University of Modena and Reggio Emilia, Italy. We are seeking highly motivated researchers for a 22-monthsposition.

Research Project

The research project relies on the use/development of advanced HPC ab-initio tools for computational design of novel materials for photocatalytic, photovoltaics and battery applications. Density Functional Theory (DFT), Time-Dependent Density Functional Theory (TDDFT), and Many-Body Perturbation Theory (MBPT) will be adopted to calculate structural, electronic, and primarily optical properties (both linear and nonlinear) of alloys, surfaces, and interfaces.

Qualifications:

PhD in Physics or a closely related field.
Proven expertise in ab-initio calculations of electronic and optical properties of solids, surfaces, and low-dimensional systems.
Strong mathematical and programming skills.
Preference will be given to researchers already in Europe or who can quickly obtain a residence permit in order to start the position possibly by the end of year.

Application Process:

We strongly encourage interested candidates to submit an Expression of Interest to Professor Ivan Marri ([email protected]) and Professor Elena Degoli ([email protected]). Your application should include:

A detailed CV with a list of publications.
A comprehensive description of your scientific and computational background.
Contact information for at least one referee.

About UNIMORE:

UNIMORE boasts over 27,000 students and is located in the vibrant cities of Modena and Reggio Emilia, renowned for their high quality of life. The region surrounding UNIMORE is a hub for technological innovation, making it an ideal environment for cutting-edge research.

https://www.chemistryworld.com/news/twenty-ways-ai-is-advancing-chemistry/4020269.article

First coherent picture of an atomic nucleus made of quarks and gluons
https://phys.org/news/2024-10-coherent-picture-atomic-nucleus-quarks.html

https://techxplore.com/news/2024-10-apple-artificial-intelligence-illusion.html

The Jekyll-and-Hyde electron transfer chemistry of hydrogen bonds

https://www.chemistryworld.com/news/quantum-tunnelling-explains-why-several-supposedly-stable-benzene-isomers-will-never-be-made/4020284.article

https://youtu.be/pWlk1gLkF2Y?si=uy790FpHEz6LSjQu

https://phys.org/news/2024-10-chirality-strength-coupling-nuclear.html

#postdoc

The theory group led by Dr. Erik van Loon at Lund University, Sweden is looking to hire a postdoctoral researcher on altermagnetism. The group's research is focused on correlated materials and their collective excitations, described using electronic structure and dynamical mean-field theory approaches. This project will use these methods to describe altermagnets, a recently discovered new class of magnetic materials. The research will take place at the Division of Mathematical Physics, Department of Physics and collaboration with the NanoLund research area and the Lund Institute of Advanced Neutron and X-Ray science are expected.

This recruitment is connected to the Wallenberg Initiative Materials Science for Sustainability (WISE, wise-materials.org). WISE, funded by the Knut and Alice Wallenberg Foundation, is the largest-ever investment in materials science in Sweden and will encompass major efforts at Sweden’s foremost universities over the course of 10 years. The vision is a sustainable future through materials science.

The postdoctoral position is for two years. The application deadline is Oct 28, 2024. The full advertisement is available and applications should be submitted via the following website:
https://lu.varbi.com/en/what:job/jobID:757085/

https://phys.org/news/2024-10-ai-quantum-mechanics-team-drug.html#

https://www.msn.com/en-us/money/savingandinvesting/hydrogen-bonding-discovery-could-transform-the-use-of-glowing-properties-in-organic-materials/ar-AA1rQ3DS?ocid=msedgntp&pc=DCTS&cvid=cea33eb8e1484bedbf79a6653de86969&ei=28

Linus Pauling Was Right: Scientists Confirm Century-Old Electron Bonding Theory
https://scitechdaily.com/linus-pauling-was-right-scientists-confirm-century-old-electron-bonding-theory/

📢 SIESTA School 2024 (Nov 11-15) 🖥🌍

🔗 Registration: https://forms.office.com/e/v4SpvfqNXj
ℹ️ Info: https://siesta-project.org/siesta/events/SIESTA_School-2024/

🧑‍🔬 The SIESTA School 2024 is open to students and researchers interested in using first-principles techniques to simulate atomic-scale properties of matter. Focused on the SIESTA method, the school offers theoretical foundations, hands-on sessions, and discussions with experts.

🗓 Key Dates:

Application Deadline: Oct 31, 2024
Acceptance Notice: Nov 1, 2024
📍 Highlights:

Online format
Hands-on sessions using MareNostrum 5 (Barcelona Supercomputing Center)
Lectures from SIESTA developers
Please provide an institutional email when applying.

🔗 Apply Now: https://forms.office.com/e/v4SpvfqNXj

Best regards,
The School Organisers

https://phys.org/news/2023-12-ai-method-soft-chapter-density.html?utm_source=perplexity

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

Open Access
https://www.nature.com/articles/s41597-022-01177-w

https://phys.org/news/2024-09-adding-alternating-magnetic-field-layers.html