Computational chemistry – Page 17
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ResearchAnion confounds expectations with its electron-loving nature
A boron cluster is the first example of a dipole-distinguishing electrophilic anion
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NewsWill machine learning allow robots to take over?
How machines are adapting to solve chemical problems
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ResearchNeural network provides accurate simulations without the cost
An efficient new computer brain can provide quick answers to computational chemistry problems
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ResearchChiral molecules could recognise each other’s spin
Charge polarisation could provide an answer to how nature can distinguish mirror image molecules
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ResearchAlgorithm on the nose when it comes to predicting molecules' smells
Crowdsourced model offers new insight into our sense of smell
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PodcastThe Master Algorithm by Pedro Domingos – Book club
Driverless cars and bloodless wars are just two of the promises of machines that learn, the subject of this month’s podcast
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ResearchFinding a synthetic nanoparticle in a haystack
New analytical approach can detect engineered nanoparticles in the environment
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ResearchDrug binding simulations promise to get personal
Fast, reliable new molecular dynamic simulation methods set to speed up research are under investigation by GSK
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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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