Quantum and theoretical chemistry – Page 2
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Research
Algorithm produces one of the best solutions to molecules’ Schrödinger equations yet
But aggressive ‘pre-training’ actually damages its predictive powers
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Research
Machine learning massively speeds up scouring of periodic table for stable structures
Algorithm investigated 31 million crystal structures with calculations taking seconds instead of hours
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Research
Powerful rare-earth free magnet ‘evolved’ and refined by machine learning algorithm
Combination of iron, cobalt and boron points to alternatives to metals beset by geopolitical battles
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Research
Unprecedented simultaneous quantum tunnelling reaction discovered
Isomers of the same molecule undergo different tunnelling rearrangement at the same time – a process that ‘is completely breaking the classic transition state rules’
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Research
Quantum chemical analysis uncovers previously overlooked contributor to carbocation stability trend
Introducing substituents destabilises the parent substrates
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Research
AI beats human experts when it comes to peptide design
Algorithm throws up some counter-intuitive structures in contest
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Opinion
Quantum computing has its limits
Error-prone qubits mean quantum systems do not yet surpass classical methods
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News
Explainer: why are curly arrows used in organic chemistry?
How organic chemists became arrow pushers and what quantum chemists have to say about this
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News
Quantum technology pioneers win physics Nobel
Alain Aspect, John Clauser and Anton Zeilinger are honoured for establishing quantum information science
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Research
Untangling the spin-favouritism of chiral molecules
Theory shows why DNA can be picky over electron spin
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Research
Rich chemistry revealed by tip microscopy pulses’ bond making and breaking
Using an STM, scientists have been able to precisely switch between three different molecules, opening the way to multiple selective transformations
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Research
Perfectly planar stable silicon clusters with six contacts predicted
Hexacoordinated systems theorised to remain stable, even with protecting ligands
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Research
Quantum nature of hydrogen bonds observed in acid–base complex
Spectroscopic evidence of proton delocalisation could change the way we approach acid–base chemistry
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Opinion
Letters: June 2022
Readers share poems and memories, and report a textbook theft by the man who stole Einstein’s brain
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Research
Magnetic fields generate intricate periodic trends
By including magnetic fields in conceptual DFT, scientists have been able to use it to predict chemical behaviour under extreme conditions
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Research
Rydberg atoms can form molecular bonds with charged species
Researchers observe unusual bond, which is substantially longer than classical covalent interactions
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Research
Vibrational reactivity control harnesses quantum realm to speed up chemistry
‘Quantum phase control’ supercharges reaction between chlorine and singly deuterated methane at ambient temperature
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Research
Magnetic fields can have a huge impact on reactivity of ultracold molecules
Probability of a reaction occurring increases 100-fold and points to quantum control of chemistry
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Research
Swimming molecules come under intense scrutiny
Discoverers of enhanced diffusion in click cycloaddition reactions stand firm after other groups say they can’t reproduce the findings
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Research
New phenomenon ‘quantum friction’ explains water’s bizarre properties
Theory offers explanation why water behaves oddly when flowing through nanoscale carbon-based channels