Computational chemistry – Page 14
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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
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ResearchUncertainty metric builds confidence in machine learned-chemistry
Calculation will help users recognise when they need to retrain a neural network
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OpinionMachine-learning Mendeleevs have rediscovered the periodic table
Exposing new dimensions in the relationships between elements
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ResearchGeometrically precise metamaterials deform on-demand
Purposeful imperfections programme predictable buckling into soft robotic materials
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ResearchAlgorithm finds the 569 molecules that might drive a waste-free economy
Strategic compounds within a huge chemical network pinpointed by machine learning
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ResearchSolubility simulations solve mystery of why PEG dissolves in water but Keck clips don’t
Answer to puzzle of why such similar polyethers behave so differently could lead to better predictions of a molecule’s solubility