All Quantum and theoretical articles – Page 4
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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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Research
Quantum 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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Research
Catalyst 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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Research
Calculations suggest octahedral carbon clusters more stable than expected
Carbon nanostructures containing four-membered rings are energetically competitive with fullerenes
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Research
Hydrides 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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Research
First 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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Research
Quasi-cubic iodine fluoride predicted under pressure
IF8 would have the highest ever coordination number in a neutral main group compound
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Research
Catalyst 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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Research
Diet 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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News
Ultracold 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
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Research
Atomic Eiffel tower looms over quantum computing landscape
Many-atom arrays may become ideal quantum simulators for chemical systems
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Research
Observing orbitals solves hydrogen transfer puzzle
Visualising atoms’ wave function lets chemists tell true from indirect hydrogen atom transfer
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Research
Valence bond theory probes fundamental nature of hydrogen bonding
New insight reignites covalent versus electrostatics debate
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Research
Trapped-ion quantum computer does chemistry calculations for the first time
For an accurate quantum simulation, all you need is a few atoms
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Review
Beyond weird: why everything you thought you knew about quantum physics is different
Philip Ball sets himself the task of explaining quantum mechanics
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Research
Errors in continuum solvent models unravelled at last
Study reveals when, and how, continuum solvent methods fail in computational studies of solvent-phase reaction mechanisms and provide an alternative solvent modelling strategy
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Research
Delocalisation pins down meaning of bond order
Reliable bond order definition provides new insights into covalency
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Opinion
Making gender equality more than theoretical
How the French Network for Theoretical Chemistry is addressing gender imbalance at conferences
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Research
Spins doctor water’s reactivity
Ultracold experiments reveal water isomers have different reaction rates
