Quantum and theoretical chemistry – Page 5
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ResearchDFT boosts machine-learning models of nucleophilic aromatic substitution reactions
Best of both worlds for computational organic chemistry predictions
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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
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ResearchRefinement method uses quantum calculations to detail intricacies in crystal structures
Technique tackles disordered structures and compounds containing heavy elements
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ResearchPlanar fivefold bonding with silicon and germanium at the centre
Electronegative elements key to stabilising exotic structures, simulations show
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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
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OpinionWhy do we still do chemistry?
It’s still not clear whether quantum chemistry has all the answers
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ResearchLiquid hydrogen rethink has astronomical implications
Machine learning simulates smooth transition between states, which could affect giant planets
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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
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ResearchHydrogen bonds join forces to maximise water–water interaction
Cooperative environment encourages stronger chemistry
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ResearchMolecular state switching technique offers insight into reactions’ complexity
New technique offers exceptional chemical control
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ResearchSimulation says supercritical water has no hydrogen bonds
Computational approach seeks to clarify bonding confusion
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NewsExplainer: What is quantum tunnelling?
Welcome to a weird world where reactions that ought to be impossible occur regularly
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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
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ResearchComplex molecule diffraction can start to Bragg
Diffraction with a drug and a dye takes interferometry with large molecules to the next level
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OpinionMolecular dynamics used to simulate 100 million atoms
At the point of simulating bulk matter
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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
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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
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ResearchQuantum chemistry simulations offers beguiling possibility of ‘solving chemistry’
Academics and tech giants are using neural networks to represent electronic behaviour
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ResearchAutomatic conformer investigator takes tedium out of exploring low-energy chemical space
Quantum chemical calculations drive program that quickly and easily builds up plausible ensembles of molecular conformers
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ResearchTextbook structure rules formulated by Linus Pauling 90 years ago prove unreliable
Just 13% of 5000 oxides found to fulfil all five coordination geometry predictions