Computational chemistry
The latest chemistry news and research on computational chemistry, including machine learning, artificial intelligence, molecular dynamics and density functional theory, from the Royal Society of Chemistry's magazine, Chemistry World
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NewsProtein design and structure prediction wins chemistry Nobel prize
David Baker, Demis Hassabis and John Jumper were rewarded for creating computational tools to design proteins and predict their structures that have ‘revolutionised biological chemistry’
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NewsPhysics Nobel prize goes to artificial neural networks and machine learning
Research inspired by how brains learn now powers cutting-edge technology in smartphones and scientific research
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WhitepaperElectrochemistry: a powerful addition to the synthetic chemistry toolbox
In this free download, discover how advancements in electrochemical techniques can broaden the scope and impact of chemical synthesis
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WebinarPurposeful simulation: Maximising impact in surface chemistry modelling
Learn how to select appropriate computational models to deliver impact in surface chemistry research – join us 12 November
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ResearchProteins with multiple structures open up AlphaFold’s black box
AI prediction model often fails to identify fold-switching, helping show how it works and the limits of its usefulness
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ResearchElectrochemical series for materials makes predicting oxidation states easy
Machine-learning trained model could open up new opportunities in materials discovery
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NewsPredictions for the 2024 chemistry prize highlight growing importance of AI and computational methods
Protein structure prediction, efficient simulations and clean energy among the fields tipped for recognition by chemistry’s top prize
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WebinarAccelerating density functional theory for faster calculations
Learn how to significantly speed up simulations on molecular structures with Accelerated DFT
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NewsShould scientists be paid when AI chatbots use their work?
Two major scientific publishers have recently sold access to research papers to train AIs at big tech firms
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NewsDisappointing AI judgment could have a ‘catastrophic effect’ on UK science
Warnings that loose legal definitions in case could also threaten innovation in chemistry
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ResearchAlgorithm predicts bitterness from mass spectra data alone
New tool could find use in food science and drug development
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NewsElemental analysis under scrutiny again as competition raises accuracy questions
Doubts grow over the standard used by journals as competition highlights 26% failure rate with simple molecule
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WhitepaperOptimising synthesis: SYNTHIA & green chemistry
Reduce step counts, improve yields and atom economy while reducing environmental impact, all with a little computational help
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ResearchWater droplets accelerate formation of mineral nanoparticles essential for life
Calculations and experiments reveal that water microdroplets may play role in soil formation
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OpinionOur hunger for data could be an unhealthy diet
Synthetic data is both an answer and a problem
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FeatureWhy are computational chemists making up their data?
‘Synthetic data’ is being used in chemistry, but is it something we should worry about? Hayley Bennett explains
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ResearchLabs across the globe networked by AI discover state-of-the-art emitters for lasers
Demonstration shows how algorithms could organise timing and match specialist equipment to experiments
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WebinarExpanding AI and next generation simulation tools to accelerate scientific discovery
Learn how new AI and HPC capabilities will enable novel solutions to complex chemistry problems
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ResearchAI predicts vape flavours can break down into potentially harmful compounds when heated
Flavours may decompose into harmful carbonyls, alkenes and aromatics when heated
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NewsAre we rushing ahead with AI in the lab?
Patience will be key to making machine learning indispensable – and practical – for chemistry