Computational chemistry – Page 14
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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
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ResearchTranslating molecules into music helps humans and AI understand proteins
Scientists make amino acids’ vibrations audible to train artificial intelligence programs in protein design
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ResearchArtificial synapse built to resist water and organic solvents at last
Network made from e-synapses learns to recognise handwritten-numbers
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ReviewExhibition: AI: More than Human
The Barbican Centre’s AI: More than Human exhibition explores AI’s origins in history and culture, and delves into the ways the technology is set to change the way we think about intelligence in the future
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Opinion‘Coffee machine’ synthesiser’s first steps
Cartridge-based machine enables non-experts to make heterocycles
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ResearchBond order through a molecular orbital lens
Study computes diatomic bond orders across the periodic table and reveals new bonding insights
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ResearchQuantum mechanical mechanism behind 100-year-old textbook reaction revealed
Study challenges established understanding of Michael addition as it uncovers Pauli repulsion’s key role in halogen catalysis
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ResearchAlgorithm accurately predicts mechanical properties of existing and theoretical MOFs
Machine learning could speed up the production and use of coordination polymers in industry
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BusinessFighting fake medicines
RxAll’s handheld scanner assesses drug quality in real time via a smartphone
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ResearchNeural network folds proteins a million times faster than its competitors
Machine learning algorithm that predicts protein structures in milliseconds could top next protein folding contest
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OpinionDeath of the author
The first machine-generated book in chemistry is here. But is it any good? And what future does it herald?
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NewsLithium–ion battery book written by machine learning algorithm
Slip-ups and incoherent text show that machine written books have a way to go yet
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ResearchLigand selector steers C–N cross-couplings down most sustainable path
Tool is step towards strategy that considers reagents and reactants above and below the arrow
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ResearchMachine learning predicts ammunition from gunshot residue
Forensic tool will assist investigators by turning back time on firearm chemistry
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ResearchSynthesis-searching software’s superior scoring sharpens selections
Realistic costs and diverse suggestions make Chematica more insightful
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ResearchMolecular movie reveals how twisting methyl disturbs aspirin electrons
Femtosecond x-ray experiments show how small vibrations kick off electron redistribution around an entire aspirin molecule
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ResearchMechanochemical simulations surprise with crystals behaving like putty
Inaugural picture of what happens when materials are bashed together reveals unexpected level of molecular transfer
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ResearchPatent-busting AI tool navigates around protected drug pathways
Organic retrosynthesis software can identify key bonds involved in patented reactions to find alternative pathways