Physical chemistry – Page 12
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OpinionThe law of conservation of data
AI and machine learning are useful and powerful, but they need high quality data inputs that aren’t available yet for drug discovery
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ResearchCase closed on how surfactant micelles create mesopores within zeolites
Raman spectroscopy unveils key step in the formation of heterogeneous catalysts
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ResearchBerkelium complex opens door for future nuclear recycling
Complex is only the sixth ever created
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ResearchAlgorithm out of Google’s DeepMind finesses DFT calculations
Machine learning creates algorithm that avoids large errors in solutions to certain problems
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ResearchUnsupervised machine-learning tool could accelerate catalyst discovery
The approach was able to identify phosphine ligands that may form dinuclear palladium(I) complexes using only five experimental data points
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ResearchFirst inspection of σ-hole reveals its peculiar shape
Atomic force microscopy snaps first experimental images of halogen bond’s charge distribution
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ResearchElectrostatic origins of specific ion effects revealed
Ion–solvent Coulomb interactions explain ordering of Hofmeister series, new study claims
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ResearchQuantum double-slit experiment done with molecules for the first time
Researchers prepare ‘new type of matter’ to conduct classic wave–particle duality experiment
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ResearchMinority Report-esque AI predicts new designer drugs before they’re made
Machine learning program accurately predicts structure of unknown psychoactive substances from mass spectra alone
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ResearchTextbook electronegativity model fails when it comes to carbon–halogen bond strengths
Computational analysis finds that it’s size, not electronegativity differences, determining bond strength within periodic table groups
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WebinarEfficient modelling of polymers for industrial applications using molecular dynamics
Learn how simulations can elevate polymer modelling and enhance your workflow
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ResearchDouble aromaticity puts a hex on gallium
Planar hexacoordinate cluster isn’t stable when other group 13 elements replace gallium
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ResearchModel performs reality check on adsorbents for carbon capture
Tool could save researchers time by assessing new materials from a variety of angles
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ResearchAre organic chemists discovering fewer reactions than they were decades ago?
Analysis of millions of transformations reveals reliance on popular methods – and the rise of complex reactions
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OpinionWeininger’s Smiles
The man whose code – and attitude to life – brought much happiness to chemists
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ResearchFlawless quasicrystals may be possible to synthesise simply
Cutting misalignment should allow perfect structures to form
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ResearchClippanes join rotaxanes and catenanes in mechanically interlocked molecule family
Keck-clip molecules consist of two entangled gold–carbene metallotweezers
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ResearchMeltable MOF glass made with ionic liquid
New family of glassy porous materials can be melted and moulded into any shape
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ResearchMaterials swap cuts cost of green hydrogen device
Coating allows titanium electrolyser components to be replaced with stainless steel
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BusinessPredicting and preventing production losses with AI
Seebo’s machine learning technology helps chemical manufacturers get deep insight into their processes