All Computational articles
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WebinarGood practices in data analytics
Join us on February 16 to learn how the University of Limerick develops skills and knowledge of data analytics via their Pharmaceutical Manufacturing Technology Centre (PMTC)
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Research
DFT boosts machine-learning models of nucleophilic aromatic substitution reactions
Best of both worlds for computational organic chemistry predictions
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Webinar
Faster drug discovery and optimisation with physics-based computational methods
Learn how physics-based computational methods, such as Free Energy Pertubation (FEP) calculations, can speed up the drug discovery and lead optimisation
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Research
Randomness model used to simulate crystal growth
Tool can replicate and predict experimental results for crystal morphology and surface topology for several types of material
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Research
Refinement method uses quantum calculations to detail intricacies in crystal structures
Technique tackles disordered structures and compounds containing heavy elements
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Research
Big data behind cheat sheets for optimising Buchwald–Hartwig cross-couplings
Interactive tools based on data from 62,000 reactions could help chemists eliminate human biases when selecting reaction conditions
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Research
Hammett equation parameters optimised for improved predictive power
Update overcomes limitations and eliminates human biases intrinsic to the original formulation
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Research
New carbon allotrope predicted to hit bandgap sweet spot
Mixed hybridisations of carbon could see Me-graphene have a Poisson’s ratio close to zero
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Research
Searching for superconductors with supercomputers
What if most materials are superconductors under the right conditions, wonders José Flores-Livas
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Research
Viewpoint shift designs drug binding proteins from scratch
New method focuses on the groups touching amino acid side chains
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Research
Simulation says supercritical water has no hydrogen bonds
Computational approach seeks to clarify bonding confusion
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Opinion
Chemists amid coronavirus: Anya Gryn’ova
The computational chemist has returned to her Heidelberg research institute after months of lockdown, and is thankful to be living in Germany
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Research
Mass spectrometry and augmented reality guide tumour removal in real time
Colour pixels help surgeons differentiate between cancerous and healthy tissue
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Sponsored
Innovating in complex environments
The benefits of digital tools and automation with no programming required
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Research
AI reactivity predictor considers both molecular and electronic properties
Machine-learning model tested on electrochemical systems
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Research
Mechanism maps predict chemoselectivity of NHC-catalysed transformations
Product forecasts from energy barrier calculations will help guide organocatalytic reactions
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RSC
Welcoming a new era: A time for digital scientific discovery
Robots, artificial intelligence and machine learning are evolving chemistry practice. The Royal Society of Chemistry has a plan for harnessing our increasingly digitalised world
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Research
Excited state potential energy curves reignite diatomic carbon’s bond order conundrum
Molecular orbital theory-based approach backs quadruple bond
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Opinion
Can computational chemistry benefit from blockchain?
It could be a new paradigm in safeguarding science, but it might just tie our hands
