Computational chemistry – Page 15
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OpinionWhy you should care about Fair data
The benefits of findable, accessible, interoperable and re-useable information
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FeatureGo with the fold
From a seemingly impossible problem a few years ago, some researchers think that predicting the folded structures of protein could be solved pretty soon. James Mitchell Crow reports
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OpinionWill robots make you redundant?
Smart machines could soon outpace even the best organic chemist
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ArticleWhy biocatalysis is so on trend
Biocatalysis has come a long way from just beer – there’s an enzyme for nearly everything
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ResearchAI-invented syntheses are a hit in their lab debut
First proof that routes devised by an algorithm work in practice could make organic chemistry accessible to non-experts
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NewsCanada to boost science with C$950m supercluster strategy
Five collaborative research hubs are predicted to create more than 50,000 jobs
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OpinionComputer literate
Computational chemistry is no longer an esoteric sub-discipline, it’s everywhere
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ResearchSix degrees of chemical separation
Network analysis provides insight into navigating chemical space
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ResearchMachine learning triumphs in tough cross coupling challenge
5000 nanoscale experiments teach algorithm how to predict outcomes of reactions in the presence of inhibitors
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ResearchGlimpse of water's superionic state may explain icy giants' oddities
Bizarre state of water with solid and liquid properties offers answer to Neptune and Uranus’ magnetic field mystery
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ResearchRobot with AI brain learns to evolve synthetic protocells
Evolution of oil-in-water system guided by machine learning offers insight into origins of life
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ResearchUnpicking a unique molecular network
Computational modelling informs self-assembly solution
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NewsWanted: synthetic chemists (humans need not apply)
Automation could free chemists from tedious lab work – if they’re ready to think differently about research
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ResearchIntroducing regium bonds
New bond describes interactions between group 11 nanoparticles and Lewis bases
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FeatureCan we control reactions with electric fields?
Think beyond the hot plate and stirrer – the consequences could be revolutionary, says Joshua Howgego
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ResearchWhen it comes to halogen bonds, electrostatics aren’t the σ-hole story
Researchers say charge-transfer should officially join σ-holes in halogen bond explanation
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ResearchAI translates chemistry to predict reaction outcomes
Machine learning tool predicts products of organic reactions by treating chemistry like language
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ReviewThe digital mind: how science is redefining humanity
What will be the consequences for society when brains and computers become indistinguishable?
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ResearchBenchmark for molecular machine learning
Scientists make open-source database to test programs that learn chemistry
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ResearchLooking to the past offers an explanation for Mpemba effect
Theoretical study points towards hidden property as possible reason for controversial Mpemba effect