All DFT articles
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CareersThe man who did his chemistry PhD in Welsh
Owain Beynon’s new words for computational chemistry terms are now in the Welsh dictionary
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ResearchNew neural networks calculate catalysts’ adsorption energy ‘with lightning-fast speed’
AI has been used to overcome the problems of modelling massive molecules on metal surfaces, which could accelerate the design of efficient catalysts
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ResearchDataset with millions of entries set to help AI find new drugs
Neural networks perform better when trained on larger datasets
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ResearchMachine 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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ResearchMagnetic 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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ResearchComputational study predicts new high-pressure polymorph of Roy
Conformational energy-corrected DFT combined with crystal structure prediction leads to first crystal energy landscape for Roy that agrees with experimental evidence
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ResearchAlgorithm out of Google’s DeepMind finesses DFT calculations
Machine learning creates algorithm that avoids large errors in solutions to certain problems
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ResearchHeatmap software shows location and extent of strain in cyclic molecules
Visual bridge between physical and organic chemistry
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ResearchCatalyst predictor shows drug manufacturing promise
Joint industrial–academic team develops and validates force-field tool for identifying ligands for enantioselective catalysis
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ResearchComputation trick cuts total synthesis from 27 to nine steps
Quantum mechanical modelling shows speedy route to terpene natural product
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ResearchDiet approach to DFT benchmarking
Self-confessed grumpy physicist calls on developers to stop focusing on molecules and start thinking about solids
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ResearchSimulations solve 200-year-old ionic mystery of water
Puzzle of why hydronium ions diffuse quicker than hydroxide ions cleared up
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OpinionComputational chemistry: a virtual reality?
Computers are getting better at modelling chemistry. But there are still many challenges to overcome.
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ResearchScientists get charged up over titanium dioxide
Groups debate usefulness of conventional +4 titanium oxidation state compared to +2.5 charge state
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ResearchCopper brings glow to triple-bonded boron
Unexpected reaction between boron–boron triple bond and transition metals revealed
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ResearchNeural network provides accurate simulations without the cost
An efficient new computer brain can provide quick answers to computational chemistry problems
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ResearchScientists finally calculate water’s freezing point from scratch
Machine learning shows how van der Waals forces help explain watery wonders like floating ice cubes
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ResearchError bar estimates offer DFT sanity check
New molecule-based method makes it easier to assess the precision of reactivity calculations
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ResearchGroup 6 diatomic bonding is all relative
Relativistic effects may help to explain break from periodicity
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ResearchSubtle forces yield profound effects on heavy element bonding
Calculations on dispersion forces shed light on interactions between heavier main group elements