Physical chemistry – Page 11
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ResearchThis computational chemist is experimentalists’ secret weapon in the hunt for new materials
Kim Jelfs discusses how software development feeds – and needs – collaboration
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ResearchMolecular counterfactuals method helps researchers explain AI predictions
Understanding machine learning predictions by exploring the road not travelled
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ResearchMagnetic fields can have a huge impact on reactivity of ultracold molecules
Probability of a reaction occurring increases 100-fold and points to quantum control of chemistry
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ResearchBond current graphs offer deeper insights into aromaticity for non-experts
Researchers combine cheap calculations with visual bond-current graphs to give easily interpretable representations of aromaticity in polycyclic compounds
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WebinarDriving the development of bio-based polymers with molecular simulation
Large-scale molecular simulations minimise costs and reduce the time it takes to develop bio-based polymer materials
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ResearchSwimming molecules come under intense scrutiny
Discoverers of enhanced diffusion in click cycloaddition reactions stand firm after other groups say they can’t reproduce the findings
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ResearchStudy casts doubt on water microdroplets’ ability to spontaneously produce hydrogen peroxide
Atmospheric ozone appears to be hidden culprit behind scientific puzzle
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ResearchNew phenomenon ‘quantum friction’ explains water’s bizarre properties
Theory offers explanation why water behaves oddly when flowing through nanoscale carbon-based channels
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ResearchReal space alternative for magnetic spin-coupling models
Model for magnetic coupling moves past the orbital picture and overcomes its limitations
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ResearchDirect evidence emerges for the existence of two forms of liquid water
Low temperature experiments with sugary solution reveal transition from low- to high-density states at pressure
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ResearchComputational study predicts new high-pressure polymorph of Roy
Conformational energy-corrected DFT combined with crystal structure prediction leads to first crystal energy landscape for Roy that agrees with experimental evidence
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OpinionThe chemist’s gambit
If artificial intelligence can revolutionise chess, what might it do to chemistry?
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ResearchListening to quantum beats could reveal rhythm of birds’ migratory compass
Laser technique to read out oscillating spin states could help uncover how animals’ magnetic sense works
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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