All Quantum and theoretical articles – Page 2
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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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Bond 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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Reaction between ultracold molecules reveals limits of quantum statistics
Real-world molecules don’t always follow the quantum-statistical model
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Opinion
How values influence decisions in science
Empirical evidence is not always sufficient to determine the models we use
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Research
New 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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Subtle 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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Coordinative bonding to carbon more nuanced than first thought
New insights from valence bond theory enhance understanding of bonding in carbones
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Opinion
How philosophy helps solve puzzles in chemistry
Without realising it, chemists use a range of philosophical tools to probe the world
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Research
Pressure 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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Research
How many water molecules make a droplet?
Water molecules behave like bulk water when surrounded by a sea of 20 others
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Electric 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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DFT boosts machine-learning models of nucleophilic aromatic substitution reactions
Best of both worlds for computational organic chemistry predictions
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How 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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Refinement method uses quantum calculations to detail intricacies in crystal structures
Technique tackles disordered structures and compounds containing heavy elements
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Planar fivefold bonding with silicon and germanium at the centre
Electronegative elements key to stabilising exotic structures, simulations show
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Super-cool study finds hints as to why water is so weird
Preventing complete freezing down to 135K supports theories suggesting a two-state mixture exists
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Opinion
Why do we still do chemistry?
It’s still not clear whether quantum chemistry has all the answers
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Liquid hydrogen rethink has astronomical implications
Machine learning simulates smooth transition between states, which could affect giant planets
