All Computational articles
View all stories with this category.
-
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
-
Research
Structure-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
-
Research
Automatic 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
-
Research
Excess electrons can degrade polluting fluorinated compounds, simulations find
Strong carbon–fluorine bond dissociates on ultrafast timescale
-
Research
Computer 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
-
Research
Ring of pure carbon takes on negative charge
Scientists use simulations to reveal the properties of the newest carbon allotrope
-
Research
‘Ideal’ water splitting catalysts actually exist, simulations find
New computational model could accelerate the discovery of cheaper and more efficient catalysts
-
Research
Positron dihalides join exotic group of molecules that combine matter and antimatter
Theoretical evidence that positronic covalent bonds between halide anions would be energetically stable
-
News
Structures 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
-
Research
Machine 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
-
Research
Language-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
-
Research
Human biases cause problems for machines trying to learn chemistry
Including ‘unpopular’ reagents and reaction conditions into datasets could lead to better machine-learning models
-
Research
Stitched spectra distinguish over 240k elemental compositions in petroleum sample
Peak performance for mass spectrometry
-
Research
Algorithm increases certainty of stereochemical assignments in flexible molecules
Computational fitting procedure set to reinvigorate vibrational circular dichroism spectroscopy
-
Research
Uncertainty metric builds confidence in machine learned-chemistry
Calculation will help users recognise when they need to retrain a neural network
-
Opinion
Machine-learning Mendeleevs have rediscovered the periodic table
Exposing new dimensions in the relationships between elements
-
Research
Geometrically precise metamaterials deform on-demand
Purposeful imperfections programme predictable buckling into soft robotic materials
-
Research
Algorithm finds the 569 molecules that might drive a waste-free economy
Strategic compounds within a huge chemical network pinpointed by machine learning
-
Research
Solubility 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
-
Research
Bond order through a molecular orbital lens
Study computes diatomic bond orders across the periodic table and reveals new bonding insights
![An image showing cyclo[18]carbon](https://d2cbg94ubxgsnp.cloudfront.net/Pictures/100x67//2/7/3/502273_indexuntitled1_212753.png)
