All Computational articles
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ResearchAutomated 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 – join us on May 26
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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
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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
