OPEN ACCESS
Best-Practice DFT Protocols for Basic Molecular Computational Chemistry
https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202205735
Best-Practice DFT Protocols for Basic Molecular Computational Chemistry
https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202205735
Wiley Online Library
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
Many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. Most of these quantum-chemical calculatio...
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50-Year-Old Polymer Puzzle: Chemists Solve Long-Standing Science Mystery
https://scitechdaily.com/50-year-old-polymer-puzzle-chemists-solve-long-standing-science-mystery/
https://scitechdaily.com/50-year-old-polymer-puzzle-chemists-solve-long-standing-science-mystery/
SciTechDaily
50-Year-Old Polymer Puzzle: Chemists Solve Long-Standing Science Mystery
The University of Liverpool's Chemistry Department has pioneered a method to better understand polymer chain reactions in changing solvent flows, offering valuable insights for both science and industries like oil recovery and photovoltaics. New research…
Zentropy – A New Theory That Could Transform Material Science
https://scitechdaily.com/zentropy-a-new-theory-that-could-transform-material-science/
https://scitechdaily.com/zentropy-a-new-theory-that-could-transform-material-science/
SciTechDaily
Zentropy – A New Theory That Could Transform Material Science
The universe naturally gravitates towards disorder, and only through the input of energy can we combat this inevitable chaos. This idea is encapsulated in the concept of entropy, evident in everyday phenomena like ice melting, fires burning, and water boiling.…
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Molecular properties are only weakly correlated, study finds
https://phys.org/news/2023-09-molecular-properties-weakly.html
https://phys.org/news/2023-09-molecular-properties-weakly.html
phys.org
Molecular properties are only weakly correlated, study finds
The number of molecules thought to exist is unfathomably large—somewhere between 1050 and 1060 (for comparison, there are only 1022 to 1024 stars in the observable universe). The chemical and pharmaceutical ...
Chemists used machine learning and molecular modeling to identify potential anticancer drugs
https://phys.org/news/2023-09-chemists-machine-molecular-potential-anticancer.html
https://phys.org/news/2023-09-chemists-machine-molecular-potential-anticancer.html
phys.org
Chemists used machine learning and molecular modeling to identify potential anticancer drugs
RUDN University chemists and colleagues from China built several machine learning models and discovered a group of potential drugs that inhibit the enzyme responsible for uncontrolled cell division. The ...
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The Nobel Prize in Chemistry 2023 rewards the discovery and development of quantum dots, nanoparticles so tiny that their size determines their properties. These smallest components of nanotechnology now spread their light from televisions and LED lamps, and can also guide surgeons when they remove tumour tissue, among many other things.
https://www.nobelprize.org/prizes/chemistry/2023/press-release/
https://www.nobelprize.org/prizes/chemistry/2023/press-release/
NobelPrize.org
Nobel Prize in Chemistry 2023
The Nobel Prize in Chemistry 2023 was awarded to Moungi G. Bawendi, Louis E. Brus and Aleksey Yekimov "for the discovery and synthesis of quantum dots"
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(Arguably the best density functional available today - OPEN ACCESS)
Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional
https://pubs.aip.org/aip/jcp/article/148/24/241736/963486/Survival-of-the-most-transferable-at-the-top-of
Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional
https://pubs.aip.org/aip/jcp/article/148/24/241736/963486/Survival-of-the-most-transferable-at-the-top-of
AIP Publishing
Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional
A meta-generalized gradient approximation, range-separated double hybrid (DH) density functional with VV10 non-local correlation is presented. The final 14-para
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Electronic sensor the size of a single molecule a potential game-changer
https://phys.org/news/2023-10-electronic-sensor-size-molecule-potential.html
https://phys.org/news/2023-10-electronic-sensor-size-molecule-potential.html
phys.org
Electronic sensor the size of a single molecule a potential game-changer
Australian researchers have developed a molecular-sized, more efficient version of a widely used electronic sensor, in a breakthrough that could bring widespread benefits.
How a disgruntled scientist looking to prove his food wasn't fresh discovered radioactive tracers and won a Nobel Prize 80 years ago
https://theconversation.com/how-a-disgruntled-scientist-looking-to-prove-his-food-wasnt-fresh-discovered-radioactive-tracers-and-won-a-nobel-prize-80-years-ago-214784
https://theconversation.com/how-a-disgruntled-scientist-looking-to-prove-his-food-wasnt-fresh-discovered-radioactive-tracers-and-won-a-nobel-prize-80-years-ago-214784
The Conversation
How a disgruntled scientist looking to prove his food wasn’t fresh discovered radioactive tracers and won a Nobel Prize 80 years…
Some Nobel Prize-winning ideas originate in strange places, but still go on to revolutionize the scientific field. George de Hevesy’s research on radioactive tracers is one such example.
MOFs offer safer solution for handling fluorinated gases that can ‘tame the tiger’ | Research | Chemistry World
https://www.chemistryworld.com/news/mofs-offer-safer-solution-for-handling-fluorinated-gases-that-can-tame-the-tiger/4018154.article
https://www.chemistryworld.com/news/mofs-offer-safer-solution-for-handling-fluorinated-gases-that-can-tame-the-tiger/4018154.article
Chemistry World
MOFs offer safer solution for handling fluorinated gases that can ...
Compounds vital in medicinal chemistry and imaging can be stored ready to use at room temperature
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Machine Learning Density Functionals from the Random-Phase Approximation | Journal of Chemical Theory and Computation
https://pubs.acs.org/doi/10.1021/acs.jctc.3c00848
https://pubs.acs.org/doi/10.1021/acs.jctc.3c00848
ACS Publications
Machine Learning Density Functionals from the Random-Phase Approximation
Kohn–Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as the random-phase approximation (RPA) are limited in application due to their…
New technique based on 18th-century mathematics shows simpler AI models don't need deep learning
https://techxplore.com/news/2023-10-technique-based-18th-century-mathematics-simpler.html
https://techxplore.com/news/2023-10-technique-based-18th-century-mathematics-simpler.html
Tech Xplore
New technique based on 18th-century mathematics shows simpler AI models don't need deep learning
Researchers from the University of Jyväskylä were able to simplify the most popular technique of artificial intelligence, deep learning, using 18th-century mathematics. They also found that classical ...
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For the First Time, We've Filmed Sound Waves Inside Crystals
https://www.popularmechanics.com/science/a45433537/soundwaves-crystal-xfel/
https://www.popularmechanics.com/science/a45433537/soundwaves-crystal-xfel/
Popular Mechanics
For the Very First Time, We've Actually Filmed Sound Waves Inside Crystals
Whoa.
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Microsoft fixes the Excel feature that was wrecking scientific data - The Verge
https://www.theverge.com/2023/10/21/23926585/microsoft-excel-misreading-dates-human-genes-conversion-fixed
https://www.theverge.com/2023/10/21/23926585/microsoft-excel-misreading-dates-human-genes-conversion-fixed
The Verge
Microsoft fixes the Excel feature that was wrecking scientific data
Scientists can name genes whatever they want now.
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Open Access 🔓
Free energy calculations have great potential to accelerate drug discovery projects by predicting relative protein–ligand binding affinities. But how accurate are these predictions and how accurate can they become? A recent report assesses the state of the art in such calculations and compares it to experimental approaches.
https://www.nature.com/articles/s42004-023-01019-9
Free energy calculations have great potential to accelerate drug discovery projects by predicting relative protein–ligand binding affinities. But how accurate are these predictions and how accurate can they become? A recent report assesses the state of the art in such calculations and compares it to experimental approaches.
https://www.nature.com/articles/s42004-023-01019-9
Nature
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
Communications Chemistry - Free energy perturbation (FEP) is a well-recognized computational technique to predict the relative affinities of protein-ligand interactions, however, the exact accuracy...
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