Quantum and theoretical chemistry – Page 2
-
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
-
ResearchMicrowaves’ non-thermal effects on a chemical reaction demonstrated for first time
Molecular beam experiments shift reaction rate by manipulating reactant’s quantum state
-
Research‘Bowtie-shaped’ molecule displays spin entanglement
A new solution synthesis strategy could catapult quantum applications
-
NewsChatbot developers hope to make computational chemistry more accessible
AutoSolvateWeb could help undergraduates upwards simulate solvation
-
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
-
CareersFrom professional ballet dancer to quantum chemist
Creativity has been central to James Shee’s career across both art and science
-
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
-
ResearchSupramolecular ‘qudits’ offer a way to power-up quantum computers
Hydrogen bonding harnessed to produce molecular qubit with four quantum states
-
OpinionLetters: February 2025
A reader argues for greater use of quantum chemistry in Iupac definitions
-
OpinionCelebrating 100 years of the Pauli exclusion principle
How a quantum view of electron states enabled us to understand the stability of matter
-
ResearchComputer simulation of carbonless DNA prompt researchers to consider alternative biochemistries
Researchers swap nitrogen and boron into DNA to create analogues that are geometrically and electrostatically equivalent to conventional DNA
-
ResearchQuantum tunnelling explains why several supposedly stable benzene isomers will never be made
Research highlights importance of considering quantum effects in computational studies on strained molecules
-
OpinionFermi’s questions and the importance of estimation
Knowing how to approximate the unknown is a much undervalued skill
-
ResearchChloride ions tunnel free from PVC
Computational clues uncover quantum escape route from common plastic
-
ResearchHydrogen dimers finally detected at room temperature
Researchers revisit spectrum of fragile dimer with high-sensitivity spectroscopy
-
WebinarAccelerating density functional theory for faster calculations
Learn how to significantly speed up simulations on molecular structures with Accelerated DFT
-
FeatureHow a new strategy aims to break the catalytic speed limit
The Sabatier principle normally defines the maximum reaction rate enabled by catalyst materials, but scientists now think that they can go even faster, explains Andy Extance
-
ResearchThe catalyst speedup toolkit
A rundown of the various strategies scientists are exploring to cheat the Sabatier limit
-
NewsRobert Mulliken’s Nobel prize medal latest to go up for auction
Mulliken won the Nobel prize in chemistry in 1966 for developing molecular orbital theory
-
