Computational chemistry – Page 18
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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
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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
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Research
Program 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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Research
Computational chemists unpick adenine–thymine bias
Quantum insights into mechanisms behind tautomer-driven DNA evolution
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Research
Computational tool leaves electrides with nowhere to hide
Electride criteria pave way for new research into these fascinating materials
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Research
Nanoporous methane storage – an impossible target?
Identifying performance limits for nanoporous materials highlights that current methane storage goals might be unrealistic
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Research
Calculations predict pentagonal graphene
New carbon allotrope could have interesting physical and electrical properties
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Research
Photosynthesis takes the high road
Study aims for definitive answer to oxidation state questions in biological water splitting