Computational chemistry – Page 2
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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
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ArticleIf you think data is the new oil, you’re thinking too crudely
The differences are more important than the similarities
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ResearchAlgorithm designs proteins from scratch that can bind drugs and small molecules
Strategy could stop an overdose or produce an antidote to a poison
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ResearchSimulations track how MOFs adsorb water, one molecule at a time
‘You can almost drink our water model because it’s so realistic’
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ResearchBrewing better Belgian beer with artificial intelligence
Machine learning tool can predict a beer’s taste and quality and which flavour compounds could improve it
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ResearchModel explains why water can freeze at different temperatures
The research could have applications in snowmaking, cloud seeding and beyond
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ResearchAI could provide new approach to assessing chemical toxicity thresholds in aquatic organisms
Model showed excellent predicative ability and could cut animal testing in pollution research