Physical chemistry – Page 25
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ResearchQuantum chemistry simulations offers beguiling possibility of ‘solving chemistry’
Academics and tech giants are using neural networks to represent electronic behaviour
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OpinionChemists amid coronavirus: Alán Aspuru-Guzik
University of Toronto quantum computing guru says the computational chemists are ‘not in a normal state’, in Canada or anywhere
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BusinessPostEra points its synthesis algorithm at coronavirus
Mapping out drug discovery routes with artificial intelligence
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NewsOpen source antiviral dataset released to aid fight against Covid-19
CAS collection hosts 50,000 compounds with potential to treat coronavirus infections
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ResearchAlgorithm can map scores of possible chemical transformations for any set of reactants
New tool could help scientists to control the properties of target molecules by simply switching the reaction while using the same starting materials
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ResearchProgram that automatically interprets NMR spectra is boon for structure elucidation
Raw NMR data takes 60 seconds, rather than eight hours, to go from spectrometer to structure
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FeatureThe weirdness of water
Can we explain the strange properties of water by thinking of it as two different liquids? Rachel Brazil dives into the ongoing debate
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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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ResearchNew type of bond is the first to defy actinide contraction trend
Bonds discovered in metallacycles are unique to the 5f elements
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FeatureThe Middle East’s synchrotron is open Sesame
How difficult is it to build a world-class research facility in the Middle East? Kit Chapman investigates
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NewsCracking down on corrosion with Hexigone Inhibitors
Intelli-ion technology provides non-toxic, chromium-free protection from corrosion
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![An image showing a [2]catenane](https://d2cbg94ubxgsnp.cloudfront.net/Pictures/100x67/0/0/4/504004_fja0c01757_0007.jpeg_49119.jpg)
ResearchMechanical protecting group shields molecules from stress and strain
Catenane makes force-activated molecules more resistant mechanical bond breaking
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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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ResearchTextbook structure rules formulated by Linus Pauling 90 years ago prove unreliable
Just 13% of 5000 oxides found to fulfil all five coordination geometry predictions
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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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![An image showing the bonding pattern of [2]catenane](https://d2cbg94ubxgsnp.cloudfront.net/Pictures/100x67/2/8/7/503287_c9cc09483kf2_286914.png)
ResearchAromaticity lends stability to carbon-only catenanes
Catenanes of newly discovered C18 rings are theoretically possible thanks to the kinetic quirks of aromaticity
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BusinessEliminating sticky situations with Adaptive Surface Technologies
The company’s multi-purpose coating concept can increase the fuel efficiency of ships and reduce the risk of infection in hospitals