Computational chemistry – Page 14
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ResearchMachine learning behind beta boron bonding breakthrough
Study resolves long-standing uncertainty over structure of boron
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ResearchAlgorithm decides on chemical compromises when optimising self-driving experiments
Greek mythology inspires machine-learning approach
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ResearchObserving orbitals solves hydrogen transfer puzzle
Visualising atoms’ wave function lets chemists tell true from indirect hydrogen atom transfer
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ResearchMachine learning makes light work of hard materials
Algorithm successfully identifies superhard compounds, eliminating the need for lengthy trial and error
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ResearchProbability count reveals single atoms under electron microscope
Statistical model removes human bias in finding individual atoms in fuzzy images
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ResearchArtificial intelligence seeks out new anticancer drugs
A combination of machine learning methods yields promising results for drug discovery
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ResearchAI tool could save on animal tests
Algorithm could also help unravel poisoning or environmental contamination cases
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ResearchAI robot tests, predicts and even discovers reactions that are new to chemistry
Robotic chemist finds four unknown reactions and could speed up the discovery of new chemistry
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ResearchAI teaches itself to identify materials – and predict new ones too
Neural network trained up on 50,000 crystal structures shows promise rapidly navigating chemical element combinations
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NewsChemists criticise mooted shutdown of 3D visualisation tools
End of support for Apple’s OpenGL programming interface could pull the plug on molecular modelling software
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ResearchErrors in continuum solvent models unravelled at last
Study reveals when, and how, continuum solvent methods fail in computational studies of solvent-phase reaction mechanisms and provide an alternative solvent modelling strategy
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ResearchDelocalisation pins down meaning of bond order
Reliable bond order definition provides new insights into covalency
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ResearchTool to navigate chemical space aims to be ‘Google Maps of drugs’
Software allows links between 8000 drugs and 47,000 compounds of environmental concern to be explored in 3D
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OpinionMaking gender equality more than theoretical
How the French Network for Theoretical Chemistry is addressing gender imbalance at conferences
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ResearchMachine learning masters molecules
Deep learning algorithms set to transform time-consuming molecular screening programs
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ResearchMethanol polymorphs predicted with unprecedented accuracy
Ability to map phase diagrams using quantum calculations could benefit pharma research
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BusinessBig business computing
Chemical and oil firms are using supercomputers to improve every part of their operations. Angeli Mehta reports
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OpinionWhy you should care about Fair data
The benefits of findable, accessible, interoperable and re-useable information