Quantum and theoretical chemistry – Page 6
-
ResearchElectric fields flick the quantum-tunnelling switch in cold reactions
Reaction kinetics affected by direction of external electric field under cryogenic conditions
-
-
ResearchDFT boosts machine-learning models of nucleophilic aromatic substitution reactions
Best of both worlds for computational organic chemistry predictions
-
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
-
ResearchRefinement method uses quantum calculations to detail intricacies in crystal structures
Technique tackles disordered structures and compounds containing heavy elements
-
ResearchPlanar fivefold bonding with silicon and germanium at the centre
Electronegative elements key to stabilising exotic structures, simulations show
-
ResearchSuper-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
-
OpinionWhy do we still do chemistry?
It’s still not clear whether quantum chemistry has all the answers
-
ResearchLiquid hydrogen rethink has astronomical implications
Machine learning simulates smooth transition between states, which could affect giant planets
-
ResearchHybrid light–matter particles offer tantalising new way to control chemistry
Early experiments are revealing that vacuum-field catalysis could make reactions happen with mirrors and nothingness
-
ResearchHydrogen bonds join forces to maximise water–water interaction
Cooperative environment encourages stronger chemistry
-
ResearchMolecular state switching technique offers insight into reactions’ complexity
New technique offers exceptional chemical control
-
ResearchSimulation says supercritical water has no hydrogen bonds
Computational approach seeks to clarify bonding confusion
-
NewsExplainer: What is quantum tunnelling?
Welcome to a weird world where reactions that ought to be impossible occur regularly
-
ResearchRubidium atoms’ tunnelling time measured with quantum stopwatch
Ultracold atom’s time inside forbidden barrier determined, but experiment might not resolve the controversy surrounding tunnelling time
-
ResearchComplex molecule diffraction can start to Bragg
Diffraction with a drug and a dye takes interferometry with large molecules to the next level
-
OpinionMolecular dynamics used to simulate 100 million atoms
At the point of simulating bulk matter
-
ResearchWater’s boat shape resolves disagreement between theory and experiment
Study finds that chair and flat hexamers can’t explain structure of thin layers of water
-
ResearchGamma ray irradiation gives zeolites incredible bulk
Radiation accelerates early stages of crystal growth and creates larger pores that can adsorb six-times more gas
-
ResearchQuantum chemistry simulations offers beguiling possibility of ‘solving chemistry’
Academics and tech giants are using neural networks to represent electronic behaviour