Computational chemistry – Page 20
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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
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ResearchNanotube desalination could be put back on track
Simulations reveal what may have been holding up this promising technology
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FeatureNavigating chemical space
Fully exploring the ocean of possible compounds – even computationally – is impossible, finds Philip Ball
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ResearchProgram ready to weed out tough drug leads
Model could help drug firms avoid synthetically complex dead ends and speed drug discovery
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ResearchComputational chemists unpick adenine–thymine bias
Quantum insights into mechanisms behind tautomer-driven DNA evolution