Computational
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ResearchStitched spectra distinguish over 240k elemental compositions in petroleum sample
Peak performance for mass spectrometry
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ResearchAlgorithm increases certainty of stereochemical assignments in flexible molecules
Computational fitting procedure set to reinvigorate vibrational circular dichroism spectroscopy
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ResearchUncertainty metric builds confidence in machine learned-chemistry
Calculation will help users recognise when they need to retrain a neural network
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OpinionMachine-learning Mendeleevs have rediscovered the periodic table
Exposing new dimensions in the relationships between elements
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ResearchGeometrically precise metamaterials deform on-demand
Purposeful imperfections programme predictable buckling into soft robotic materials
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ResearchAlgorithm finds the 569 molecules that might drive a waste-free economy
Strategic compounds within a huge chemical network pinpointed by machine learning
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ResearchSolubility simulations solve mystery of why PEG dissolves in water but Keck clips don’t
Answer to puzzle of why such similar polyethers behave so differently could lead to better predictions of a molecule’s solubility
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ResearchBond order through a molecular orbital lens
Study computes diatomic bond orders across the periodic table and reveals new bonding insights
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ResearchQuantum mechanical mechanism behind 100-year-old textbook reaction revealed
Study challenges established understanding of Michael addition as it uncovers Pauli repulsion’s key role in halogen catalysis
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ResearchMachine learning predicts ammunition from gunshot residue
Forensic tool will assist investigators by turning back time on firearm chemistry