Powerful New Superpower Molecule Could Revolutionize Science
https://scitechdaily.com/powerful-new-superpower-molecule-could-revolutionize-science/
https://scitechdaily.com/powerful-new-superpower-molecule-could-revolutionize-science/
SciTechDaily
Powerful New Superpower Molecule Could Revolutionize Science
When scientists discovered DNA and learned how to control it, not only science but society was revolutionized. Today researchers and the medical industry routinely create artificial DNA structures for many purposes, including diagnosis and treatment of diseases.…
Elk version 8.3.15 has just been released.
This version is considerably faster than previous versions, particularly for spin-polarised calculations. This is thanks to improvements in the second-variational step as well as in computing the density and magnetisation. Calculation of potential matrix elements (used for example in TDDFT and ultra long-range) have been made single-precision. This speeds up the calculations by nearly a factor of 2 without any noticeable loss in overall precision.
The meta-GGA code is now both faster and more reliable. It has also improved the predictions of the magnetic properties of materials with functionals such as SCAN. Thanks to Pietro Bonfa for all the testing.
The tensor moment code has been extensively re-written and simplified. The tensor moments are now exclusively 3-index and real. See the release notes and examples for details. Fixed tensor moment (FTM) calculations now work properly. Thanks to Leon Kerber for the analysis and testing.
Finally, the electron-phonon Bogoliubov code is now finalised but should still be considered as experimental. Thanks to Chung-Yu Wang for all the coding and careful testing.
https://elk.sourceforge.io/
This version is considerably faster than previous versions, particularly for spin-polarised calculations. This is thanks to improvements in the second-variational step as well as in computing the density and magnetisation. Calculation of potential matrix elements (used for example in TDDFT and ultra long-range) have been made single-precision. This speeds up the calculations by nearly a factor of 2 without any noticeable loss in overall precision.
The meta-GGA code is now both faster and more reliable. It has also improved the predictions of the magnetic properties of materials with functionals such as SCAN. Thanks to Pietro Bonfa for all the testing.
The tensor moment code has been extensively re-written and simplified. The tensor moments are now exclusively 3-index and real. See the release notes and examples for details. Fixed tensor moment (FTM) calculations now work properly. Thanks to Leon Kerber for the analysis and testing.
Finally, the electron-phonon Bogoliubov code is now finalised but should still be considered as experimental. Thanks to Chung-Yu Wang for all the coding and careful testing.
https://elk.sourceforge.io/
AI makes simulations of huge amounts of molecules possible | New Scientist
https://www.newscientist.com/article/2303738-ai-makes-it-possible-to-simulate-25-billion-water-molecules-at-once/
https://www.newscientist.com/article/2303738-ai-makes-it-possible-to-simulate-25-billion-water-molecules-at-once/
New Scientist
AI makes it possible to simulate 25 billion water molecules at once
Computer simulations of clouds of atoms and molecules must always trade scale for accuracy, but a new technique shows that both are possible at once using AI and clever coding
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Introductory_Quantum_Mechanics_with_MATLAB_For_Atoms,_Molecules.pdf
5.3 MB
Introductory Quantum Mechanics with MATLAB_ For Atoms, Molecules, Clusters, and Nanocrystals
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Forwarded from Lets Learn Bio-IT School 🇫🇷🇮🇳
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- Bioinformatics: Network Analysis
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- Bioinformatic Methods II
- A Logical Introduction to Computation Biology
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- Computational Genomics
🖇Access details here https://news.1rj.ru/str/llbschool/4775
FREE ONLINE BIOINFORMATICS COURSES
Basic to Advance Bioinformatics
- An Introduction to the Science of Bioinformatics
- Core Bioinformatics Skills
- Introduction to Computational Biology
- Computational Biology
- Phylogenetics – An introduction
- Biomacromolecular Structures
- OSSU – Complete Bioinformatics Course for Free
- Learning Bioinformatics and Programming Through Problem Solving
- Bioinformatics: Network Analysis
- Knowledge Discovery Methods in Bioinformatics
- Interactive Bioinformatics Tutorials
- Genomic Data Science Specialization
- Bioinformatic Methods
- Bioinformatic Methods II
- A Logical Introduction to Computation Biology
- Advanced Computational Biology Methods and Research
- Algorithms for Big Data Analysis in Biology and Medicine
- Integration of Data Sources
- Advanced Topics in Computational Biology
- Computational Genomics
Telegram
Lets Learn Bio-IT School 🇫🇷🇮🇳
#resources #course #bioinfo #online
FREE ONLINE BIOINFORMATICS COURSES
Basic to Advance Bioinformatics
🖇 An Introduction to the Science of Bioinformatics
🖇 Core Bioinformatics Skills
🖇 Introduction to Computational Biology
🖇 Computational Biology
🖇…
FREE ONLINE BIOINFORMATICS COURSES
Basic to Advance Bioinformatics
🖇 An Introduction to the Science of Bioinformatics
🖇 Core Bioinformatics Skills
🖇 Introduction to Computational Biology
🖇 Computational Biology
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CAS without SCF—Why to use CASCI and where to get the orbitals: The Journal of Chemical Physics: Vol 154, No 9
https://aip.scitation.org/doi/full/10.1063/5.0042147?Track=JCPMRPOCT21&utm_source=ClarivateAnalytics&utm_medium=email&utm_campaign=12748840_JCP_Most%20Read%20Perspectives%20from%202021_Content_Oct%202021
https://aip.scitation.org/doi/full/10.1063/5.0042147?Track=JCPMRPOCT21&utm_source=ClarivateAnalytics&utm_medium=email&utm_campaign=12748840_JCP_Most%20Read%20Perspectives%20from%202021_Content_Oct%202021
AIP Publishing
CAS without SCF—Why to use CASCI and where to get the orbitals
The complete active space self-consistent field (CASSCF) method has seen broad adoption due to its ability to describe the electronic structure of both the ground and excited states of molecules ov...
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Today's open access paper
Pereyaslavets, L., Kamath, G., Butin, O. et al. Accurate determination of solvation free energies of neutral organic compounds from first principles. Nat Commun 13, 414 (2022). https://doi.org/10.1038/s41467-022-28041-0
Pereyaslavets, L., Kamath, G., Butin, O. et al. Accurate determination of solvation free energies of neutral organic compounds from first principles. Nat Commun 13, 414 (2022). https://doi.org/10.1038/s41467-022-28041-0
Nature
Accurate determination of solvation free energies of neutral organic compounds from first principles
Nature Communications - Theoretical estimations of solvation free energy by continuum solvation models are generally not accurate. Here the authors report a polarizable force field fitted entirely...
Are you worried about the impact of A.I. in your career as a computational scientist?
Anonymous Poll
58%
Yes
42%
No
Kekulé’s Shattered Dream: Snakes Become Ladders – New Molecules Serve As Ziplines for Energy
https://scitechdaily.com/kekules-shattered-dream-snakes-become-ladders-new-molecules-serve-as-ziplines-for-energy/
https://scitechdaily.com/kekules-shattered-dream-snakes-become-ladders-new-molecules-serve-as-ziplines-for-energy/
SciTechDaily
Kekulé’s Shattered Dream: Snakes Become Ladders – New Molecules Serve As Ziplines for Energy
Researchers create novel molecules that serve as ziplines for energy. In the 19th century, the scientific community puzzled over how the atoms in the mysterious compound benzene were arranged. This "aromatic" molecule soon proved to have a surprisingly simple…
Direct visualization of electron motion in atoms and molecules - Tech Explorist
https://www.techexplorist.com/direct-visualization-of-electron-motion-atoms-molecules/44174/
https://www.techexplorist.com/direct-visualization-of-electron-motion-atoms-molecules/44174/
Tech Explorist
Direct visualization of electron motion in atoms and molecules
An extremely fast microscope allows unprecedented insights into the dynamics of electrons in molecules.
Electron Densities in Molecules and Molecular Orbitals.pdf
11.3 MB
Electron Densities in Molecules and Molecular Orbitals
How atomic structure influences the different properties of carbon nanotubes
https://phys.org/news/2022-01-atomic-properties-carbon-nanotubes.html
https://phys.org/news/2022-01-atomic-properties-carbon-nanotubes.html
phys.org
How atomic structure influences the different properties of carbon nanotubes
Carbon nanotubes are of great interest in both scientific research and commercial applications thanks to the unique properties of the material. A new thesis at Karlstad University looks at how the atomic ...
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What about an ASCII molecular viewer for your Linux terminal? 😉
——-
https://github.com/dewberryants/asciiMol
——-
https://github.com/dewberryants/asciiMol
GitHub
GitHub - dewberryants/asciiMol: Curses based ASCII molecule viewer for terminals.
Curses based ASCII molecule viewer for terminals. Contribute to dewberryants/asciiMol development by creating an account on GitHub.
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Predict infrared spectra online using semi-empirical quantum chemistry: https://ir.cheminfo.org/
Here is the paper! https://pubs.acs.org/doi/10.1021/acs.jchemed.1c01101
Here is the paper! https://pubs.acs.org/doi/10.1021/acs.jchemed.1c01101
ir.cheminfo.org
IRCalc: Making molecules vibrate
This website allows to predict and interactively analyze IR spectra.
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Solving a superconducting mystery with more precise computations
https://phys.org/news/2022-01-superconducting-mystery-precise.html
https://phys.org/news/2022-01-superconducting-mystery-precise.html
phys.org
Solving a superconducting mystery with more precise computations
Researchers have known about high-temperature superconducting copper-based materials, or cuprates, since the 1980s. Below a certain temperature (approximately -130 degree Celsius), electrical resistance ...
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