Computational chemistry – Page 20
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PodcastHomo Deus by Yuval Noah Harari and our favourite books of 2016 – Book club
We review the bestseller, Homo deus and then the Chemistry World team discusses their favourite books of 2016
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ResearchCutting edge chemistry in 2016
We take a look back at some highlights from last year’s chemical science research
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PodcastBig Data: Does Size Matter? by Timandra Harkness – Book club
We are destined to become just a number in a big set of numbers. We discuss the benefits and drawbacks of this
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ResearchTitanic calculations reveal nickel isotope is ‘doubly magic’
Supercomputer confirms nickel-78 is highly stable
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Research‘Artificial brain’ aces undergrad organic chemistry test
Algorithm learns chemistry just like a human and can predict the outcome of reactions it has never seen before
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Research13,000-strong MOF menagerie fuels search for hydrogen storage solution
Researchers find promising hydrogen storage materials by virtually screening more than 13,000 metal–organic frameworks
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OpinionBig data needs big theory
The seductive promise of huge datasets could become a big distraction
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NewsSoftware could revolutionise chemistry
Computer program can tell chemists how to make new molecules from scratch
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ResearchQuantum computer simulates hydrogen molecule
Prototype shows potential for more complex electronic structure calculations
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ResearchScientists finally calculate water’s freezing point from scratch
Machine learning shows how van der Waals forces help explain watery wonders like floating ice cubes
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ResearchComputer program pins down carbon capturing ionic liquids
Simulations take guesswork out of finding optimal conditions for CO2 capture
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OpinionLinked data is the future for medicinal chemistry
Paul Groth explains why linked data is starting to revolutionise medicinal chemistry
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![Frontier orbitals of [IrO4]+ (left), which scientists recently synthesised, and predicted [PtO4 ]2+ (right)](https://d2cbg94ubxgsnp.cloudfront.net/Pictures/100x67/5/1/1/101511_oxidation-state-10-exists_angewandte_chemie_630m.jpg)
ResearchOxidation state +10 may exist in a platinum compound
Prediction suggests platinum oxide compound is stable in +10 state for nearly a year
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ResearchMachine-learning accelerates catalytic trend spotting
Example of what you can gain when ‘people from different disciplines start looking at the same problems’
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ResearchError bar estimates offer DFT sanity check
New molecule-based method makes it easier to assess the precision of reactivity calculations
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ResearchHydrogens seen crystal clear in small molecules
Researchers have pinned down the precise position of hydrogen atoms in crystal structures using widely accessible methods
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ResearchIron-rich silicate plays cosmic matchmaker
Findings could help explain abundance of molecular hydrogen in interstellar space