All Computational articles – Page 4
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WebinarGaining an edge through smarter experimentation
Learn how to double your R&D capacity and get more products to market in less time – and at a lower cost
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Webinar
High-throughput reaction screening for accelerated materials research
Learn how structure-property relationships can be used to re-design reactions or catalysts to achieve a desired activity
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Webinar
Good practices in data analytics
Join us 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
