Engineers link oxygen to graphene quality and develop new techniques to reproducibly make the material at scale
https://phys.org/news/2024-05-link-oxygen-graphene-quality-techniques.html
https://phys.org/news/2024-05-link-oxygen-graphene-quality-techniques.html
phys.org
Engineers link oxygen to graphene quality and develop new techniques to reproducibly make the material at scale
Graphene has been called "the wonder material of the 21st century." Since its discovery in 2004, the material—a single layer of carbon atoms—has been touted for its host of unique properties, which ...
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Open Access
Standardizing Substrate Selection: A Strategy toward Unbiased Evaluation of Reaction Generality
https://pubs.acs.org/doi/10.1021/acscentsci.3c01638#
Standardizing Substrate Selection: A Strategy toward Unbiased Evaluation of Reaction Generality
https://pubs.acs.org/doi/10.1021/acscentsci.3c01638#
ACS Publications
Standardizing Substrate Selection: A Strategy toward Unbiased Evaluation of Reaction Generality
With over 10,000 new reaction protocols arising every year, only a handful of these procedures transition from academia to application. A major reason for this gap stems from the lack of comprehensive knowledge about a reaction’s scope, i.e., to which substrates…
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Hands-on - DFT in practice: From simple to advanced functionals (LDA, GGA, meta-GGA, hybrids) https://www.youtube.com/watch?v=KsyDsq2sAHQ
YouTube
Hands-on - DFT in practice: From simple to advanced functionals (LDA, GGA, meta-GGA, hybrids)
Nicola Colonna
Iurii Timrov
Iurii Timrov
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Addressing Quantum Chemistry's Interoperability Challenge With P YEMBED Software
https://quantumzeitgeist.com/quantum-chemistry-challenge-with-p-yembed-software/
https://quantumzeitgeist.com/quantum-chemistry-challenge-with-p-yembed-software/
Quantum Zeitgeist
Addressing Quantum Chemistry's Interoperability Challenge With P YEMBED Software
Quantum chemistry, which applies quantum mechanics principles to chemical phenomena, faces an interoperability challenge due to the need for complex workflows involving multiple quantum-chemical program packages. This challenge is addressed by exchanging…
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🚀 UCSF ChimeraX Version 1.8 Released! 🚀
📚 ChimeraX includes user documentation and is free for noncommercial use.
🔗 Download for Windows, Linux, and MacOS here: [Download ChimeraX](https://www.rbvi.ucsf.edu/chimerax/download.html)
🆕 Updates since version 1.7 (Dec 2023):
- 🐛 Show worm depictions of attribute values (B-factor, conservation, etc.) using Render by Attribute tool or
- 🔵 Show attribute values with atomic radii using Render by Attribute or
- 🎨 Select by Attribute graphical interface.
- 🔗 Join Models generalized to any covalent bond (not just peptide).
- 🔄 Show multiple alternate locations simultaneously with
- 🌐
- 📏
- 🛠 Segmentations tool for interactive manual segmentation in 2D slice views, 3D (desktop), or 3D (VR) can be applied to any volume data, not just medical images; several fixes and ergonomic improvements including icons to assign/deassign mouse and VR hand-controller modes with a single click.
- ⚙️ Set up and analyze batch AlphaFold predictions to search for protein-protein interactions (commands for advanced users who can run ColabFold directly on Linux).
🔍 Support for:
- 🧬 Reading predicted aligned error (PAE) data from AlphaFold 3.
- 📊 Reading docking results from MOE.
- 🔄 Fetching atomic structures and maps from PDB-REDO.
- 📈 Fetching/display of PDB NMR-STAR restraints.
For more details, check out the ChimeraX change log: [Change Log](https://www.rbvi.ucsf.edu/trac/ChimeraX/wiki/ChangeLog)
📚 ChimeraX includes user documentation and is free for noncommercial use.
🔗 Download for Windows, Linux, and MacOS here: [Download ChimeraX](https://www.rbvi.ucsf.edu/chimerax/download.html)
🆕 Updates since version 1.7 (Dec 2023):
- 🐛 Show worm depictions of attribute values (B-factor, conservation, etc.) using Render by Attribute tool or
cartoon byattribute command.- 🔵 Show attribute values with atomic radii using Render by Attribute or
size byattribute.- 🎨 Select by Attribute graphical interface.
- 🔗 Join Models generalized to any covalent bond (not just peptide).
- 🔄 Show multiple alternate locations simultaneously with
altlocs show.- 🌐
pbond command to create arbitrary pseudobonds.- 📏
measure contactarea to report the area of one surface within a cutoff distance of another.- 🛠 Segmentations tool for interactive manual segmentation in 2D slice views, 3D (desktop), or 3D (VR) can be applied to any volume data, not just medical images; several fixes and ergonomic improvements including icons to assign/deassign mouse and VR hand-controller modes with a single click.
- ⚙️ Set up and analyze batch AlphaFold predictions to search for protein-protein interactions (commands for advanced users who can run ColabFold directly on Linux).
🔍 Support for:
- 🧬 Reading predicted aligned error (PAE) data from AlphaFold 3.
- 📊 Reading docking results from MOE.
- 🔄 Fetching atomic structures and maps from PDB-REDO.
- 📈 Fetching/display of PDB NMR-STAR restraints.
For more details, check out the ChimeraX change log: [Change Log](https://www.rbvi.ucsf.edu/trac/ChimeraX/wiki/ChangeLog)
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NumPy 2.0 rolled out: first major release since 2006 comes with many breaking changes • DEVCLASS
https://devclass.com/2024/06/17/numpy-2-0-rolled-out-first-major-release-since-2006-comes-with-many-breaking-changes/
https://devclass.com/2024/06/17/numpy-2-0-rolled-out-first-major-release-since-2006-comes-with-many-breaking-changes/
DEVCLASS
NumPy 2.0 rolled out: First major release since 2006 comes with many breaking changes • DEVCLASS
NumPy 2.0 is out, the first major release since 2006 of this fundamental mathematical library for Python, with […]
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Interesting reading
https://mattermodeling.stackexchange.com/questions/392/what-are-some-recent-developments-in-density-functional-theory
https://mattermodeling.stackexchange.com/questions/392/what-are-some-recent-developments-in-density-functional-theory
Matter Modeling Stack Exchange
What are some recent developments in density functional theory?
In the book Materials Modelling Using Density Functional Theory: Properties and Predictions by Feliciano Giustino, a timeline of milestones in DFT was given for achievements between 1964 and 1996:
$$\
$$\
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Lessons on quantum computing for quantum chemistry | PennyLane Blog
https://pennylane.ai/blog/2024/03/lessons-on-quantum-computing-for-quantum-chemistry/
https://pennylane.ai/blog/2024/03/lessons-on-quantum-computing-for-quantum-chemistry/
pennylane.ai
Lessons on quantum computing for quantum chemistry | PennyLane Blog
Xanadu's Head of Algorithms shares key lessons from years of working on quantum computing for quantum chemistry.
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🚀 Exciting News! 🚀
🎉 ORCA 6.0.0 Release Announcement 🎉
The ORCA quantum chemistry program suite has become one of the largest and most widely used quantum chemistry packages worldwide, and we are deeply grateful for your ongoing support and enthusiasm! 🌍❤️
📅 Mark your calendars: ORCA 6.0.0 will be released on Thursday, July 25th, 2024! 🎉
Join us for a special *two-day* online release event on July 25th and 26th, 2024. The event will feature:
- 🔍 An overview of the code changes, benchmarks, and new features
- 🎤 Detailed talks highlighting and explaining the new features
🌐 With tens of thousands of users globally, we’ll stream the event twice:
- Morning session: 8:00 CET (ideal for the western hemisphere)
- Evening session: 18:00 CET (ideal for the eastern hemisphere)
📽️ Talks will be pre-recorded, and our experts will be online for lively discussions during the streams.
Stay tuned for details on how to access the meeting, which will be posted on the ORCA forum and announced on social media.
ORCA 6 is a major milestone for the project, paving the way into the future of quantum chemistry! 🧪🔬
We hope to see many of you at the release event! 🎉
👉 Download ORCA for free (academic users): [link](https://lnkd.in/eF6nxi98)
👉 Industrial users: [FAccTs](https://www.faccts.de/)
Stay tuned! 📢
---
🎉 ORCA 6.0.0 Release Announcement 🎉
The ORCA quantum chemistry program suite has become one of the largest and most widely used quantum chemistry packages worldwide, and we are deeply grateful for your ongoing support and enthusiasm! 🌍❤️
📅 Mark your calendars: ORCA 6.0.0 will be released on Thursday, July 25th, 2024! 🎉
Join us for a special *two-day* online release event on July 25th and 26th, 2024. The event will feature:
- 🔍 An overview of the code changes, benchmarks, and new features
- 🎤 Detailed talks highlighting and explaining the new features
🌐 With tens of thousands of users globally, we’ll stream the event twice:
- Morning session: 8:00 CET (ideal for the western hemisphere)
- Evening session: 18:00 CET (ideal for the eastern hemisphere)
📽️ Talks will be pre-recorded, and our experts will be online for lively discussions during the streams.
Stay tuned for details on how to access the meeting, which will be posted on the ORCA forum and announced on social media.
ORCA 6 is a major milestone for the project, paving the way into the future of quantum chemistry! 🧪🔬
We hope to see many of you at the release event! 🎉
👉 Download ORCA for free (academic users): [link](https://lnkd.in/eF6nxi98)
👉 Industrial users: [FAccTs](https://www.faccts.de/)
Stay tuned! 📢
---
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Scientists uncover previously unknown properties of gallium
https://phys.org/news/2024-06-scientists-uncover-previously-unknown-properties.html
https://phys.org/news/2024-06-scientists-uncover-previously-unknown-properties.html
phys.org
Scientists uncover previously unknown properties of gallium
Nearly 150 years after gallium was discovered and added to the periodic table, University of Auckland scientists have uncovered previously-unknown aspects of the metal's structure and behavior.
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