Computational chemistry – Page 19
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Research
Neural network provides accurate simulations without the cost
An efficient new computer brain can provide quick answers to computational chemistry problems
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Research
Chiral 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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Research
Algorithm on the nose when it comes to predicting molecules' smells
Crowdsourced model offers new insight into our sense of smell
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Podcast
The 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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Research
Finding a synthetic nanoparticle in a haystack
New analytical approach can detect engineered nanoparticles in the environment
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Research
Drug 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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Podcast
Homo 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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Research
Cutting edge chemistry in 2016
We take a look back at some highlights from last year’s chemical science research
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Podcast
Big 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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Research
Titanic 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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Research
13,000-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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Opinion
Big data needs big theory
The seductive promise of huge datasets could become a big distraction
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News
Software could revolutionise chemistry
Computer program can tell chemists how to make new molecules from scratch
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Research
Quantum computer simulates hydrogen molecule
Prototype shows potential for more complex electronic structure calculations
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Research
Scientists 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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Research
Computer program pins down carbon capturing ionic liquids
Simulations take guesswork out of finding optimal conditions for CO2 capture