All Computational articles – Page 2
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WebinarImproving 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
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Opinion
The chemist’s gambit
If artificial intelligence can revolutionise chess, what might it do to chemistry?
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Research
Minority Report-esque AI predicts new designer drugs before they’re made
Machine learning program accurately predicts structure of unknown psychoactive substances from mass spectra alone
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Research
Textbook electronegativity model fails when it comes to carbon–halogen bond strengths
Computational analysis finds that it’s size, not electronegativity differences, determining bond strength within periodic table groups
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Webinar
Efficient modelling of polymers for industrial applications using molecular dynamics
Learn how simulations can elevate polymer modelling and enhance your workflow
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Research
Double aromaticity puts a hex on gallium
Planar hexacoordinate cluster isn’t stable when other group 13 elements replace gallium
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Research
Model performs reality check on adsorbents for carbon capture
Tool could save researchers time by assessing new materials from a variety of angles
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Opinion
Weininger’s Smiles
The man whose code – and attitude to life – brought much happiness to chemists
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Webinar
Optimising protein stability using new computational design approaches for biologics
Learn how to use modern computational methods to optimise your approach to protein stability
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Webinar
Sublime precursors: how modelling organometallics at surfaces drives innovation in materials processing
Explore atomic-scale simulation workflows – and learn about key precursor properties and the thermodynamics of adsorption
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Research
Machine learning accurately predicts RNA structures using tiny dataset
Development could lead to better understanding of RNA and new medicines
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Webinar
Digitalisation and the future of formulating in modern R&D labs
Learn how to remove barriers at work to implement a true data infrastructure tailored for your business
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Webinar
The era of data analytics: What it takes to succeed beyond the hype
Find out how to make better decisions about your data using analytics and subject matter knowledge
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Feature
The search for the grand unification of aromaticity
Researchers have been trying to find a full definition of aromaticity for almost two centuries, and yet keep discovering new types
