Quantum and theoretical chemistry
The latest chemistry news and research on quantum and theoretical chemistry, including molecular quantum mechanics, chemical dynamics and density function theory, from the Royal Society of Chemistry's magazine, Chemistry World
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ResearchUnmasking the hidden thermodynamic forces driving chemical reactions
Model links reaction energy to activation energy
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ResearchQuantum tunnelling drives aromaticity flip-flop
Augmented pentalene structure could be a molecular Schrödinger’s cat, aromatic and antiaromatic at the same time
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WebinarWalter Kohn: from kindertransport and internment to DFT and the Nobel prize
Join us on 25 November as we explore the legacy of Walter Kohn, the 1998 joint winner of the Nobel prize in chemistry
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NewsMacroscopic quantum mechanical tunnelling wins Nobel prize in physics
John Clarke, Michel Devoret and John Martinis honoured for their observations of quantum effects in a superconducting electric circuit
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OpinionThe simple machine that visualised atomic orbitals
In 1931, Harvey Elliott White developed a device that traced out the shapes of electron clouds by approximating solutions to the Schrödinger equation
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ResearchWay to unlock polaritons’ ‘magic power’ discovered
Controlling polaritonic chemistry could lead to better solar cells – or even lightsabers
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OpinionQuantum deception attempts turning water into wine
The effect lasts only a few picoseconds but demonstrates a way to manipulate the optical properties of materials
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ResearchReactivity of helium could be unlocked by a combination of fluorine and extreme pressures
Computational studies reveal covalent helium-fluorine bonds
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ResearchUnprecedented pentacoordinate oxygen cluster isn’t so new after all
Scientists design a star-shaped dianion only to discover it had probably been synthesised nearly two decades ago
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ResearchFluorine surprises by becoming heaviest atom ever to quantum tunnel
First experimental evidence of tunnelling in fluorine pushes the boundary of our understanding of chemical bonding
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ResearchStrain can unlock electron-donating orbital in tetravalent carbon atoms
Computational study shows how apical carbons in propellanes and pyramidanes can form hydrogen, halogen, chalcogen, pnictogen and tetrel bonds
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ResearchMicrowaves’ non-thermal effects on a chemical reaction demonstrated for first time
Molecular beam experiments shift reaction rate by manipulating reactant’s quantum state
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Research‘Bowtie-shaped’ molecule displays spin entanglement
A new solution synthesis strategy could catapult quantum applications
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NewsChatbot developers hope to make computational chemistry more accessible
AutoSolvateWeb could help undergraduates upwards simulate solvation
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ResearchCollective coupling strength must be larger than previously thought to guarantee delocalised polaritons
Findings challenge previously accepted criteria for robust delocalisation within the strong coupling regime
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CareersFrom professional ballet dancer to quantum chemist
Creativity has been central to James Shee’s career across both art and science
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OpinionChemists amid coronavirus five years on: Anya Gryn’ova
A computational chemist has moved from being group leader at a German research institute to an associate computational chemistry prof in the UK
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ResearchSupramolecular ‘qudits’ offer a way to power-up quantum computers
Hydrogen bonding harnessed to produce molecular qubit with four quantum states
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OpinionLetters: February 2025
A reader argues for greater use of quantum chemistry in Iupac definitions
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OpinionCelebrating 100 years of the Pauli exclusion principle
How a quantum view of electron states enabled us to understand the stability of matter