Quantum and theoretical chemistry – Page 6
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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
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ResearchDrilling down to molecules’ atoms gives unprecedented glimpse of vibrations
Microscopy technique could help scientists understand how to design new catalysts and superconductors
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ResearchCatalyst that never needs to touch its reactant breaks textbook principle
Calculations show how catalyst confined in optical cavity can influence reagent without the two ever coming into contact
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ResearchCoulomb explosion uncovers laser-driven chirality
Blowing formic acid apart like a firework sheds light on asymmetric photochemical synthesis
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ResearchCalculations suggest octahedral carbon clusters more stable than expected
Carbon nanostructures containing four-membered rings are energetically competitive with fullerenes
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ResearchHydrides come within a whisker of room temperature superconductivity
High pressure lanthanum superhydride sets a new critical temperature record, validating theoretical predictions
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ResearchFirst quantum degenerate molecules unite in chemical go-slow
Potassium–rubidium at 50 billionths above absolute zero reacts at a quarter of expected speed thanks to quantum effects
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ResearchQuasi-cubic iodine fluoride predicted under pressure
IF8 would have the highest ever coordination number in a neutral main group compound
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ResearchCatalyst predictor shows drug manufacturing promise
Joint industrial–academic team develops and validates force-field tool for identifying ligands for enantioselective catalysis
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ResearchDiet approach to DFT benchmarking
Self-confessed grumpy physicist calls on developers to stop focusing on molecules and start thinking about solids
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NewsUltracold molecules are poised to unearth chemistry’s foundations
Molecules close to absolute zero will soon help chemists unravel the toughest questions about why reactions occur at all