Quantum and theoretical chemistry – Page 2
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ResearchVacuum-field catalysis could change chemistry – but reproducibility concerns linger
Excitement about light–matter coupling results, tempered by lack of agreed-upon mechanism and difficulties reproducing results
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ResearchCrystal structure prediction tool a ‘significant and thought-provoking advance’
Algorithm needs just the chemical formula to find the ground state of a crystalline compound
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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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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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FeatureWhat does AI mean for chemistry?
Phil Ball looks at whether letting machines do our thinking for us will change our understanding of chemistry itself
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ResearchAlgorithm produces one of the best solutions to molecules’ Schrödinger equations yet
But aggressive ‘pre-training’ actually damages its predictive powers
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ResearchMachine learning massively speeds up scouring of periodic table for stable structures
Algorithm investigated 31 million crystal structures with calculations taking seconds instead of hours
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ResearchPowerful rare-earth free magnet ‘evolved’ and refined by machine learning algorithm
Combination of iron, cobalt and boron points to alternatives to metals beset by geopolitical battles
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ResearchUnprecedented simultaneous quantum tunnelling reaction discovered
Isomers of the same molecule undergo different tunnelling rearrangement at the same time – a process that ‘is completely breaking the classic transition state rules’
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ResearchQuantum chemical analysis uncovers previously overlooked contributor to carbocation stability trend
Introducing substituents destabilises the parent substrates
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ResearchAI beats human experts when it comes to peptide design
Algorithm throws up some counter-intuitive structures in contest
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OpinionQuantum computing has its limits
Error-prone qubits mean quantum systems do not yet surpass classical methods
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NewsExplainer: why are curly arrows used in organic chemistry?
How organic chemists became arrow pushers and what quantum chemists have to say about this
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NewsQuantum technology pioneers win physics Nobel
Alain Aspect, John Clauser and Anton Zeilinger are honoured for establishing quantum information science
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ResearchUntangling the spin-favouritism of chiral molecules
Theory shows why DNA can be picky over electron spin
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ResearchRich chemistry revealed by tip microscopy pulses’ bond making and breaking
Using an STM, scientists have been able to precisely switch between three different molecules, opening the way to multiple selective transformations
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ResearchPerfectly planar stable silicon clusters with six contacts predicted
Hexacoordinated systems theorised to remain stable, even with protecting ligands
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ResearchQuantum nature of hydrogen bonds observed in acid–base complex
Spectroscopic evidence of proton delocalisation could change the way we approach acid–base chemistry