Quantum and theoretical chemistry – Page 5
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ResearchMolecular state switching technique offers insight into reactions’ complexity
New technique offers exceptional chemical control
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ResearchSimulation says supercritical water has no hydrogen bonds
Computational approach seeks to clarify bonding confusion
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NewsExplainer: What is quantum tunnelling?
Welcome to a weird world where reactions that ought to be impossible occur regularly
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ResearchRubidium atoms’ tunnelling time measured with quantum stopwatch
Ultracold atom’s time inside forbidden barrier determined, but experiment might not resolve the controversy surrounding tunnelling time
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ResearchComplex molecule diffraction can start to Bragg
Diffraction with a drug and a dye takes interferometry with large molecules to the next level
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OpinionMolecular dynamics used to simulate 100 million atoms
At the point of simulating bulk matter
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ResearchWater’s boat shape resolves disagreement between theory and experiment
Study finds that chair and flat hexamers can’t explain structure of thin layers of water
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ResearchGamma ray irradiation gives zeolites incredible bulk
Radiation accelerates early stages of crystal growth and creates larger pores that can adsorb six-times more gas
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ResearchQuantum chemistry simulations offers beguiling possibility of ‘solving chemistry’
Academics and tech giants are using neural networks to represent electronic behaviour
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ResearchAutomatic conformer investigator takes tedium out of exploring low-energy chemical space
Quantum chemical calculations drive program that quickly and easily builds up plausible ensembles of molecular conformers
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ResearchTextbook structure rules formulated by Linus Pauling 90 years ago prove unreliable
Just 13% of 5000 oxides found to fulfil all five coordination geometry predictions
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ResearchSimulated chiral light identifies and controls mirror-image molecules
Theoretical ‘photonic reagent’ could highlight enantiomers for simple separation
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ResearchCopernicium behaves like a volatile noble liquid, simulations suggest
Relativity plays a part in making element 112 very different to its counterparts in group 12
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ResearchAnother 43 new kinds of carbon could still be out there to find
Predictions could lead to forms of carbon that are even harder than diamond
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ResearchSolubility simulations solve mystery of why PEG dissolves in water but Keck clips don’t
Answer to puzzle of why such similar polyethers behave so differently could lead to better predictions of a molecule’s solubility
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ResearchLaser centrifuge spins out chiral molecules in world first
Experimental proof that molecule’s rotation can be controlled with light could lead to new ways to separate enantiomers
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BusinessIndustry adopts quantum computing, qubit by qubit
Companies looking to solve complex chemistry problems are among early adopters of quantum technology
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ResearchStrange bonds entirely new to chemists predicted in ammonia hydrides
High pressure compound containing bridging hydrogen cations might be found inside Neptune and Uranus
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ResearchSpin sensor promises atomic-scale magnetic imaging
Nickelocene-tip scanning tunnelling microscope provides measurements to challenge quantum theory calculations
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ResearchQuantum mechanical mechanism behind 100-year-old textbook reaction revealed
Study challenges established understanding of Michael addition as it uncovers Pauli repulsion’s key role in halogen catalysis