Chemical engineers use neural networks to discover the properties of metal-organic frameworks
https://phys.org/news/2022-03-chemical-neural-networks-properties-metal-organic.html
https://phys.org/news/2022-03-chemical-neural-networks-properties-metal-organic.html
phys.org
Chemical engineers use neural networks to discover the properties of metal-organic frameworks
Metal-organic frameworks, a class of materials with porous molecular structures, have a variety of possible applications, such as capturing harmful gases and catalyzing chemical reactions. Made of metal ...
After More Than 20 Years, Scientists Have Finally Solved the Full-Length Structure of a Janus Kinase
https://scitechdaily.com/after-more-than-20-years-scientists-have-finally-solved-the-full-length-structure-of-a-janus-kinase/
https://scitechdaily.com/after-more-than-20-years-scientists-have-finally-solved-the-full-length-structure-of-a-janus-kinase/
SciTechDaily
After More Than 20 Years, Scientists Have Finally Solved the Full-Length Structure of a Janus Kinase
The breakthrough came on molecular biologist Christopher Garcia’s birthday. For more than 20 years, his team and others around the world had been chasing an elusive quarry – the 3D structure of a crucial signaling protein in cells. In late 2021, his electron…
The Pople Basis Sets (3-21G, 6-311G etc) are one of the best basis sets available and indicated for most cases
Anonymous Quiz
53%
True
47%
False
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Preprint server removes ‘inflammatory’ papers in superconductor controversy | Science | AAAS
https://www.science.org/content/article/preprint-server-removes-inflammatory-papers-superconductor-controversy
https://www.science.org/content/article/preprint-server-removes-inflammatory-papers-superconductor-controversy
Science
Preprint server removes ‘inflammatory’ papers in superconductor controversy
Some physicists worry about stifling debate, others commend arXiv’s system of moderating papers
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Computational_approaches_in_cheminformatics_and_bioinformatics.pdf
5 MB
Computational approaches in cheminformatics and bioinformatics
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AN ELECTRONIC STRUCTURE PROGRAM
eT is an open source program with coupled cluster, multiscale and multilevel methods.
https://etprogram.org/
eT is an open source program with coupled cluster, multiscale and multilevel methods.
https://etprogram.org/
Novel theory of entropy may solve materials design issues
https://phys.org/news/2022-03-theory-entropy-materials-issues.html
https://phys.org/news/2022-03-theory-entropy-materials-issues.html
phys.org
Novel theory of entropy may solve materials design issues
A challenge in materials design is that in both natural and manmade materials, volume sometimes decreases, or increases, with increasing temperature. While there are mechanical explanations for this phenomenon ...
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Quantum Computers Getting Smarter at Simulating Chemistry
https://spectrum.ieee.org/quantum-chemistry-largest
https://spectrum.ieee.org/quantum-chemistry-largest
IEEE Spectrum
Quantum Computers Getting Smarter at Simulating Chemistry
A new hybrid quantum-classical approach could help avoid issues with noise in quantum circuits
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Open Access of the day - A Quantitative Molecular Orbital Perspective of the Chalcogen Bond:
https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/open.202000323
https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/open.202000323
Could you share your opinions on this? Is it viable in a real world application?
https://www.nature.com/articles/ncomms15174
https://www.nature.com/articles/ncomms15174
Nature
Directly converting CO2 into a gasoline fuel
Nature Communications - Direct hydrogenation of CO2 into liquid fuels can mitigate CO2 emissions and reduce the rapid depletion of fossil fuels. Here, the authors show an iron-based multifunctional...
A super explosive compound (open access)
https://www.science.org/doi/10.1126/sciadv.abn3176
https://www.science.org/doi/10.1126/sciadv.abn3176
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Light derails electrons through graphene
https://phys.org/news/2022-03-derails-electrons-graphene.html
https://phys.org/news/2022-03-derails-electrons-graphene.html
phys.org
Light derails electrons through graphene
The way electrons flow in a material determines its electronic properties. For example, when a voltage is sustained across a conducting material, electrons start flowing, generating an electrical current. ...
Elk version 8.4.6 has just been released.
https://sourceforge.net/projects/elk/
This version has several important improvements and bug fixes, including a problem related to restarting TDDFT calculations (tasks 461 and 463). This was discovered by Antonio Sanna.
The second-order optics code has also been completely re-written and now follows the derivation and convention of Sipe and Ghahramani in Phys. Rev. B 48, 11705 (1993). Thanks go to Xavier Gonze for pointing out an error in our non-linear optics paper Phys. Rev. B 67, 165332 (2003). This has now been fixed in the code.
We also added 'batch' calculations as a new feature: this allows a single run of Elk to perform multiple calculations while varying a particular parameter. For example, you can produce an energy-vs-volume plot, or check the convergence of the magnetic moment with respect to the number of k-points, all in one run. See the examples in elk/examples/batch-calculations for details. Note that additional input and output variables will be added upon request.
Ultra-long range calculations have been significantly sped up, thanks to improvements in calculating the long-range density and magnetisation.
Finally, Elk has been recognized with a Community Choice award by SourceForge; thanks to all the users and contributors for making the code as useful as it is, as well as for making the forums a congenial place for everyone.
https://sourceforge.net/projects/elk/
This version has several important improvements and bug fixes, including a problem related to restarting TDDFT calculations (tasks 461 and 463). This was discovered by Antonio Sanna.
The second-order optics code has also been completely re-written and now follows the derivation and convention of Sipe and Ghahramani in Phys. Rev. B 48, 11705 (1993). Thanks go to Xavier Gonze for pointing out an error in our non-linear optics paper Phys. Rev. B 67, 165332 (2003). This has now been fixed in the code.
We also added 'batch' calculations as a new feature: this allows a single run of Elk to perform multiple calculations while varying a particular parameter. For example, you can produce an energy-vs-volume plot, or check the convergence of the magnetic moment with respect to the number of k-points, all in one run. See the examples in elk/examples/batch-calculations for details. Note that additional input and output variables will be added upon request.
Ultra-long range calculations have been significantly sped up, thanks to improvements in calculating the long-range density and magnetisation.
Finally, Elk has been recognized with a Community Choice award by SourceForge; thanks to all the users and contributors for making the code as useful as it is, as well as for making the forums a congenial place for everyone.
SourceForge
Elk
Download Elk for free. An all-electron full-potential linearised augmented-planewave (FP-LAPW) code. Designed to be as developer friendly as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably.