Computational chemistry – Page 14
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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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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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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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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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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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ArticleArtificial intelligence: on the cusp of a digital revolution
AI is transforming the pharma industry and its drug discovery pipeline
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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
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ResearchStitched spectra distinguish over 240k elemental compositions in petroleum sample
Peak performance for mass spectrometry
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ResearchAre synthetic chemists out of a job as AI meets automation?
Platform can weigh up a synthetic route, plan it and then carry out it
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ResearchAlgorithm increases certainty of stereochemical assignments in flexible molecules
Computational fitting procedure set to reinvigorate vibrational circular dichroism spectroscopy