Computational chemistry – Page 21
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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
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ResearchComputational tool leaves electrides with nowhere to hide
Electride criteria pave way for new research into these fascinating materials
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ResearchNanoporous methane storage – an impossible target?
Identifying performance limits for nanoporous materials highlights that current methane storage goals might be unrealistic
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ResearchCalculations predict pentagonal graphene
New carbon allotrope could have interesting physical and electrical properties
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ResearchPhotosynthesis takes the high road
Study aims for definitive answer to oxidation state questions in biological water splitting
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ResearchComputer simulations point to formamide as prebiotic intermediate in ‘Miller’ mixtures
Electric field may have provided more than just energy for primordial chemistry
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ResearchLinguistic statistics enable synthetic prophetics
A metric more commonly used by search engines to analyse language can now power organic chemistry retrosyntheses
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OpinionThe wisdom of clouds
Kai Kohlhoff discusses the promise and pitfalls of doing science with distributed computing
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FeatureModels of success
The 2013 Nobel prize in chemistry was for combining quantum and classical mechanics, as Emma Stoye discovers
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