Quantum and theoretical chemistry – Page 4
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FeatureThe search for the grand unification of aromaticity
Researchers have been trying to find a full definition of aromaticity for almost two centuries, and yet keep discovering new types
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ResearchChemists control reaction path with mechanical force
Mechanochemical mechanism exploited to access unconventional trajectories on a reaction’s potential energy surface
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ResearchExperimental observations of bubbles containing multiple electrons
Bubbles in liquid helium containing multiple electrons could be used to develop quantum simulators
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ResearchOrigin of mysterious alpha effect in nucleophilic substitution reactions unveiled
Alpha nucleophiles’ ability to get close to electrophiles – rather than their intramolecular lone pair repulsion – gives them unusual reactivity
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ResearchBond between artificial and natural atom measured for the first time
Chemists reveal the tiny forces in chemical bonds between quantum corrals and AFM tip atoms
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ResearchReaction between ultracold molecules reveals limits of quantum statistics
Real-world molecules don’t always follow the quantum-statistical model
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OpinionHow values influence decisions in science
Empirical evidence is not always sufficient to determine the models we use
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ResearchNew definition of electronegativity fixes flaws left by Linus Pauling
Revised version of Pauling’s formula enables better predictions for problem systems such as metal-containing molecules
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ResearchSubtle quantum phenomenon found to alter chemical reactivity for the first time
Peeking into the picosecond transition state window reveals effect of spin–orbital interactions
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ResearchCoordinative bonding to carbon more nuanced than first thought
New insights from valence bond theory enhance understanding of bonding in carbones
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OpinionHow philosophy helps solve puzzles in chemistry
Without realising it, chemists use a range of philosophical tools to probe the world
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ResearchPressure used to define relationship between atomic radii and electronegativity
Analysis of electronic state transitions uncovers long-sought connection between key chemical concepts
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ResearchHow many water molecules make a droplet?
Water molecules behave like bulk water when surrounded by a sea of 20 others
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ResearchElectric fields flick the quantum-tunnelling switch in cold reactions
Reaction kinetics affected by direction of external electric field under cryogenic conditions
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ResearchDFT boosts machine-learning models of nucleophilic aromatic substitution reactions
Best of both worlds for computational organic chemistry predictions
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ResearchHow tunnelling titanium turns a perfect crystal into a bad heat conductor
Quantum tunnelling is key to solving the mystery of why some defect-free crystals have such low thermal conductivities
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ResearchRefinement method uses quantum calculations to detail intricacies in crystal structures
Technique tackles disordered structures and compounds containing heavy elements
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ResearchPlanar fivefold bonding with silicon and germanium at the centre
Electronegative elements key to stabilising exotic structures, simulations show