All Computational articles – Page 10
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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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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
Computer program pins down carbon capturing ionic liquids
Simulations take guesswork out of finding optimal conditions for CO2 capture
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Opinion
Linked data is the future for medicinal chemistry
Paul Groth explains why linked data is starting to revolutionise medicinal chemistry
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Research
Oxidation 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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Research
Machine-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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Research
Error bar estimates offer DFT sanity check
New molecule-based method makes it easier to assess the precision of reactivity calculations
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Research
Hydrogens 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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Research
Iron-rich silicate plays cosmic matchmaker
Findings could help explain abundance of molecular hydrogen in interstellar space
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Research
Nanotube desalination could be put back on track
Simulations reveal what may have been holding up this promising technology
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Feature
Navigating chemical space
Fully exploring the ocean of possible compounds – even computationally – is impossible, finds Philip Ball
![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)
