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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ResearchQuantum tunnelling explains why several supposedly stable benzene isomers will never be made
Research highlights importance of considering quantum effects in computational studies on strained molecules
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OpinionFermi’s questions and the importance of estimation
Knowing how to approximate the unknown is a much undervalued skill
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ResearchChloride ions tunnel free from PVC
Computational clues uncover quantum escape route from common plastic
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ResearchHydrogen dimers finally detected at room temperature
Researchers revisit spectrum of fragile dimer with high-sensitivity spectroscopy
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WebinarAccelerating density functional theory for faster calculations
Learn how to significantly speed up simulations on molecular structures with Accelerated DFT
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ResearchThe catalyst speedup toolkit
A rundown of the various strategies scientists are exploring to cheat the Sabatier limit
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FeatureHow a new strategy aims to break the catalytic speed limit
The Sabatier principle normally defines the maximum reaction rate enabled by catalyst materials, but scientists now think that they can go even faster, explains Andy Extance
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NewsRobert 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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OpinionA 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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WebinarExpanding 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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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