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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News
Robert Mulliken’s Nobel prize medal latest to go up for auction
Mulliken won the Nobel prize in chemistry in 1966 for developing molecular orbital theory
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Opinion
A common misunderstanding about wave-particle duality
Instead of treating quantum particles as shape-shifters, we should think in terms of probability distributions
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Webinar
Expanding AI and next generation simulation tools to accelerate scientific discovery
Learn how new AI and HPC capabilities will enable novel solutions to complex chemistry problems
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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
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