Computational chemistry – Page 9
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Research
Machine-designed natural product syntheses pass ‘Turing test’ for chemistry
Software updates allow Chematica to design sophisticated synthetic pathways, planning each step four or five moves ahead
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Opinion
Letters: November 2020
Readers share how they’ve adapted to Covid-19, and muse on AI and the liberating impacts of chemistry
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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
Universal chemistry software can turn words into chemicals
System could be the beginning of a brave new world of democratised chemistry
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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
Liquid hydrogen rethink has astronomical implications
Machine learning simulates smooth transition between states, which could affect giant planets
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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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Research
IBM seeks to simplify robotic chemistry
RoboRXN system extends AI approach to extracting and checking chemistry information from patent literature to programming automation
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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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Article
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
Algorithm predicts mortality of Covid-19 patients from blood biomarkers
Artificial intelligence tool to help doctors prioritise treatment
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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
Your new labmate does 700 reactions in eight days – and it’s a robot
Robotic chemist optimises water-splitting photocatalyst by working continuously for eight days even in complete darkness
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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