Computational chemistry – Page 22
-
NewsSoftware could revolutionise chemistry
Computer program can tell chemists how to make new molecules from scratch
-
ResearchQuantum computer simulates hydrogen molecule
Prototype shows potential for more complex electronic structure calculations
-
-
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
-
ResearchComputer program pins down carbon capturing ionic liquids
Simulations take guesswork out of finding optimal conditions for CO2 capture
-
OpinionLinked data is the future for medicinal chemistry
Paul Groth explains why linked data is starting to revolutionise medicinal chemistry
-
![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
-
ResearchMachine-learning accelerates catalytic trend spotting
Example of what you can gain when ‘people from different disciplines start looking at the same problems’
-
-
ResearchError bar estimates offer DFT sanity check
New molecule-based method makes it easier to assess the precision of reactivity calculations
-
ResearchHydrogens seen crystal clear in small molecules
Researchers have pinned down the precise position of hydrogen atoms in crystal structures using widely accessible methods
-
-
ResearchIron-rich silicate plays cosmic matchmaker
Findings could help explain abundance of molecular hydrogen in interstellar space
-
-
ResearchNanotube desalination could be put back on track
Simulations reveal what may have been holding up this promising technology
-
FeatureNavigating chemical space
Fully exploring the ocean of possible compounds – even computationally – is impossible, finds Philip Ball
-
ResearchProgram ready to weed out tough drug leads
Model could help drug firms avoid synthetically complex dead ends and speed drug discovery
-
ResearchComputational chemists unpick adenine–thymine bias
Quantum insights into mechanisms behind tautomer-driven DNA evolution
-
ResearchComputational tool leaves electrides with nowhere to hide
Electride criteria pave way for new research into these fascinating materials
-
ResearchNanoporous methane storage – an impossible target?
Identifying performance limits for nanoporous materials highlights that current methane storage goals might be unrealistic