Physical chemistry – Page 7
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OpinionHow van der Waals first linked liquids and gases
150 years ago, a doctoral thesis changed our understanding of matter
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ResearchIdentifying single atoms with x-ray specificity
Combining synchrotron x-rays with scanning tunnelling microscopy gives atomic resolution
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WebinarCutting-edge cosmetics: innovating for sustainability with machine learning & molecular simulations
Learn how to save cost, reduce time and drive innovation in developing sustainable cosmetic formulations
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ResearchNew neural networks calculate catalysts’ adsorption energy ‘with lightning-fast speed’
AI has been used to overcome the problems of modelling massive molecules on metal surfaces, which could accelerate the design of efficient catalysts
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ResearchStudy untangles friction and surface chemistry in chemically damaged hair
Researchers develop system that can be used to screen the tribological performance of hair care formulations
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OpinionOrganic chemists should place their trust in machine learning’s black box
Submitting to the higher power of abstraction can strengthen our insights
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OpinionScientific authorship in the time of ChatGPT
With AI-generated texts here to stay, we need to recognise that intellectual work is much more than just writing
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OpinionInterpreting the impact of AI large language models on chemistry
LLMs may outperform Alphafold, but currently struggle to identify simple chemical structures
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ResearchMelodies make molecules manipulable with musical machine models
Software represents molecules with sounds, rather than text and pictures
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Research‘Dynamic bonds’ reshape the rules of aromaticity and chirality
Discoveries could contribute to new understanding of organic chemistry, triggering applications in catalysis and materials science
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ResearchHarvesting water from the air with organic crystals
Discovery could lead to novel technologies for fighting water scarcity
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ResearchMachine learning ecosystem evolves MOF design
Mofdscribe handles all stages from collecting data to evaluating performance
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ResearchAI identifies molecules from their featureless visible spectrum
Forget about trying to interpret peaks and let machine learning identify organic compounds from their entirely smooth visible spectrum
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ResearchOpen source software could deliver huge time savings for computational chemists
Program could improve efficiency of operations and automated solutions
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ResearchDataset with millions of entries set to help AI find new drugs
Neural networks perform better when trained on larger datasets
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ResearchNew theory provides answers to why metals have the structures that they do
The simple concept shows that a metal’s structure results from chemical interactions between localised electrons, challenging the traditional free electron gas model
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FeatureChanging the game in protein structure prediction
Have AlphaFold and other machine learning techniques essentially solved the formerly fiendish problem, or is there still more to be done? Clare Sansom reports
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OpinionTurning negative results into positives
Publishing unsuccessful experiments is more important than ever as we try to train machines in chemistry
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ResearchUnique molecular state at ultracold temperatures points way to controlling chemical reactions
Deeper understanding of interactions close to absolute zero could also aid creation of exotic quantum matter
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OpinionFrom the St Valentine’s Day Massacre to modern ballistics analysis
Computational methods are making firearm evidence more statistically sound