All Computational articles
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ResearchAI model accurately classifies reaction mechanisms
Machine learning ‘surpasses chemist experts’ in identifying chemical processes
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Research
Gigantic database of building blocks will help artificial intelligence uncover new organocatalysts
Publicly available dataset containing thousands of structures could help chemists develop data-driven reaction optimisation methods for organic synthesis
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Sponsored
A paradigm shift in the development of environmentally sustainable consumer packaged goods
Simulation technologies can shortcut the design process for new materials
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Sponsored
Driving environmental sustainability across the polymer supply chain with a digital chemistry strategy
From synthesis to formulation, manufacturing, recycling and reprocessing, computational modelling supports every part of process
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Research
‘Periodic table’ of hydrocarbons maps ‘magic’ molecules with exceptional stability
Computational chemists calculate the stability of hydrocarbons and design a map with potential predictive power
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Research
Computational study says polonium can form hydrogen bonds
Bonds driven by relativistic effects, rather than electronegativity differences
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Opinion
Why AlphaFold won’t revolutionise drug discovery
Protein structure prediction is a hard problem, but even harder ones remain
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News
AlphaFold has predicted the structures of almost every known protein
Google offshoot DeepMind has released more than 200 million predicted 3D structures, covering nearly the entire protein universe
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Research
Perfectly planar stable silicon clusters with six contacts predicted
Hexacoordinated systems theorised to remain stable, even with protecting ligands
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Research
Electric fields bring new dimension to debate on atomic size
A new methodology gives surprising answers to an old question
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Research
Magnetic 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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Research
Automated carbon-13 NMR structure validation program highlights errors atom-by-atom
Introducing a new measure to quantify molecular structural uncertainty
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Webinar
Resolving absolute stereochemistry in early drug discovery with VCD
From sample preparation to use of quantum chemical software tools, learn how vibrational circular dichroism (VCD) streamlines chiral analysis in the R&D analytical support lab
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Webinar
Improving battery performance with cutting edge 3D chemistry modelling & simulation
Improve battery cell performance, reduce costs, cut waste and minimise risk
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Research
Infinity shaped molecule displays unexpected aromaticity
New calculations uncover deeper understanding of the electron delocalisation behaviour in an unusual twisted polyarene
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Research
This computational chemist is experimentalists’ secret weapon in the hunt for new materials
Kim Jelfs discusses how software development feeds – and needs – collaboration
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Research
Molecular counterfactuals method helps researchers explain AI predictions
Understanding machine learning predictions by exploring the road not travelled
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Webinar
Driving the development of bio-based polymers with molecular simulation
Large-scale molecular simulations minimise costs and reduce the time it takes to develop bio-based polymer materials
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Research
Real space alternative for magnetic spin-coupling models
Model for magnetic coupling moves past the orbital picture and overcomes its limitations
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Research
Computational 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
