All Computational articles – Page 7
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ResearchHydrogen bonds are single atom nickel’s secret for carbon dioxide reduction
Computational calculations show that hydrogen atoms and charge capacity are behind nickel’s high activity and selectivity in electrochemical carbon dioxide reduction
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ResearchStructure-based AI tool can predict wide range of very different reactions
Molecular properties, enantioselectivities, yields and relative conversion can all be modelled by the same program
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ResearchAutomatic conformer investigator takes tedium out of exploring low-energy chemical space
Quantum chemical calculations drive program that quickly and easily builds up plausible ensembles of molecular conformers
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ResearchExcess electrons can degrade polluting fluorinated compounds, simulations find
Strong carbon–fluorine bond dissociates on ultrafast timescale
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ResearchComputer says no to membrane-bound life on Titan
Scientists quash inside–out cell membrane theory but don’t completely rule out possibility of life on cryogenic liquid hydrocarbon worlds
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![An image showing cyclo[18]carbon](https://d2cbg94ubxgsnp.cloudfront.net/Pictures/100x67/2/7/3/502273_indexuntitled1_212753.png)
ResearchRing of pure carbon takes on negative charge
Scientists use simulations to reveal the properties of the newest carbon allotrope
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Research‘Ideal’ water splitting catalysts actually exist, simulations find
New computational model could accelerate the discovery of cheaper and more efficient catalysts
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ResearchPositron dihalides join exotic group of molecules that combine matter and antimatter
Theoretical evidence that positronic covalent bonds between halide anions would be energetically stable
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NewsStructures in more than 150 papers may be wrong thanks to NMR coding glitch
Chemical shift-calculating bug casts doubt on studies ranging from natural product discovery to biosynthesis
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ResearchMachine learning predicts electron densities with DFT accuracy
Non-covalent interactions and electron densities can be explored quickly without the need for expensive and time-consuming quantum chemical calculations
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ResearchLanguage-based software’s accurate predictions translate to benefits for chemists
State-of-the-art design for computer language processing results in improved models for predicting chemistry
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ResearchHuman biases cause problems for machines trying to learn chemistry
Including ‘unpopular’ reagents and reaction conditions into datasets could lead to better machine-learning models
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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