Computational chemistry – Page 16
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ResearchHydrogen bonds are single atom nickel’s secret for carbon dioxide reduction
Computational calculations show that hydrogen atoms and charge capacity are behind nickel’s high activity and selectivity in electrochemical carbon dioxide reduction
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Research‘Liquid biopsy’ blood test accurately spots cancer by detecting DNA methylation
Power of AI harnessed to identify 50 different cancers before symptoms have even begun to emerge
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ResearchStructure-based AI tool can predict wide range of very different reactions
Molecular properties, enantioselectivities, yields and relative conversion can all be modelled by the same program
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ResearchAutomatic conformer investigator takes tedium out of exploring low-energy chemical space
Quantum chemical calculations drive program that quickly and easily builds up plausible ensembles of molecular conformers
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ResearchAI tool screens 107 million molecules, discovers potent new antibiotics
Deep learning approach could help in fight against drug-resistant bacteria
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ResearchExcess electrons can degrade polluting fluorinated compounds, simulations find
Strong carbon–fluorine bond dissociates on ultrafast timescale
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ReviewYou Look Like a Thing and I Love You: How Artificial Intelligence Works and Why It’s Making the World a Weirder Place
From giraffes to strange pickup lines, this delightful and often laugh-out-loud book will help anyone understand AI better
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PodcastYou Look Like a Thing and I Love You by Janelle Shane – Book club
We talk about Janelle Shane’s dive into the depths of AI weirdness
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ResearchComputer says no to membrane-bound life on Titan
Scientists quash inside–out cell membrane theory but don’t completely rule out possibility of life on cryogenic liquid hydrocarbon worlds
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ResearchProgram finds 5 million synthetic routes to complex chemicals
Only around five hundred ‘tactical combinations’ for advanced organic synthesis existed – until Chematica was let loose on the problem
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![An image showing cyclo[18]carbon](https://d2cbg94ubxgsnp.cloudfront.net/Pictures/100x67/2/7/3/502273_indexuntitled1_212753.png)
ResearchRing of pure carbon takes on negative charge
Scientists use simulations to reveal the properties of the newest carbon allotrope
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Research‘Ideal’ water splitting catalysts actually exist, simulations find
New computational model could accelerate the discovery of cheaper and more efficient catalysts
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ResearchPositron dihalides join exotic group of molecules that combine matter and antimatter
Theoretical evidence that positronic covalent bonds between halide anions would be energetically stable
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ArticleArtificial intelligence: on the cusp of a digital revolution
AI is transforming the pharma industry and its drug discovery pipeline
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ArticlePharma and healthcare meets data and digitalisation
UK-based company Life Science Integrates exists to facilitate collaboration between digital, pharma and life sciences industries – helping form partnerships that revolutionise healthcare
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NewsStructures in more than 150 papers may be wrong thanks to NMR coding glitch
Chemical shift-calculating bug casts doubt on studies ranging from natural product discovery to biosynthesis
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ResearchMachine learning predicts electron densities with DFT accuracy
Non-covalent interactions and electron densities can be explored quickly without the need for expensive and time-consuming quantum chemical calculations
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ResearchLanguage-based software’s accurate predictions translate to benefits for chemists
State-of-the-art design for computer language processing results in improved models for predicting chemistry
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ResearchHuman biases cause problems for machines trying to learn chemistry
Including ‘unpopular’ reagents and reaction conditions into datasets could lead to better machine-learning models
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ResearchRetrosynthetic algorithm broadened to design similar, but different, molecules
Chematica can now design efficient syntheses for large compound libraries