Quantum and theoretical chemistry – Page 2
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ResearchSlow Arrhenius process identified in molecular glasses
Findings challenge common ideas on glassy dynamics
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WebinarAccelerating materials discovery with HPC and AI
Explore how advancements in computing are accelerating the next frontier of scientific breakthroughs.
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OpinionTowards a unified theory of bonding
Explaining trends across the periodic table with the help of node-induced electron confinement
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NewsExplainer: why have quantum dots won the 2023 Nobel prize?
Tiny particles that ‘added colour to nanotechnology’ have uses in TV screens, synthetic chemistry and medical devices
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ResearchInstanton theory extended to describe quantum tunnelling through a conical intersection
Quantum pathfinding cuts computational burden and offers fresh insights
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ResearchQuantum computing offers new insight into photochemical processes
Two independent studies use trapped-ion simulators to explore the mysterious geometric phase
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WebinarIntroducing Azure Quantum Elements: accelerating scientific discovery
Learn how to accelerate discovery in chemistry and materials science by integrating the latest breakthroughs in HPC, AI and quantum computing
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ResearchA giant leap for ‘quantum superchemistry’
Ultracold atoms can undergo chemical reactions all at once
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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’