Quantum and theoretical chemistry
The latest chemistry news and research on quantum and theoretical chemistry, including molecular quantum mechanics, chemical dynamics and density function theory, from the Royal Society of Chemistry's magazine, Chemistry World
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Research
Slow Arrhenius process identified in molecular glasses
Findings challenge common ideas on glassy dynamics
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Webinar
Accelerating materials discovery with HPC and AI
Join us to explore how advancements in computing are accelerating the next frontier of scientific breakthroughs.
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Opinion
Towards a unified theory of bonding
Explaining trends across the periodic table with the help of node-induced electron confinement
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News
Explainer: 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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Research
Instanton theory extended to describe quantum tunnelling through a conical intersection
Quantum pathfinding cuts computational burden and offers fresh insights
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Research
Quantum computing offers new insight into photochemical processes
Two independent studies use trapped-ion simulators to explore the mysterious geometric phase
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Webinar
Introducing 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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Research
A giant leap for ‘quantum superchemistry’
Ultracold atoms can undergo chemical reactions all at once
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Research
Vacuum-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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Research
Crystal 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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Research
Dataset with millions of entries set to help AI find new drugs
Neural networks perform better when trained on larger datasets
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Research
New 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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Research
Unique 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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Feature
What 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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Research
Algorithm produces one of the best solutions to molecules’ Schrödinger equations yet
But aggressive ‘pre-training’ actually damages its predictive powers
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Research
Machine 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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Research
Powerful 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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Research
Unprecedented 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’