All Computational articles – Page 7
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Research
Synthesis-searching software’s superior scoring sharpens selections
Realistic costs and diverse suggestions make Chematica more insightful
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Molecular movie reveals how twisting methyl disturbs aspirin electrons
Femtosecond x-ray experiments show how small vibrations kick off electron redistribution around an entire aspirin molecule
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Mechanochemical simulations surprise with crystals behaving like putty
Inaugural picture of what happens when materials are bashed together reveals unexpected level of molecular transfer
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Dispute over reaction prediction puts machine learning’s pitfalls in spotlight
Two research teams’ argument over a reaction-predicting algorithm show that there is still a lot to understand when applying machine learning to chemistry
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Catalyst 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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Robotic organic synthesis to make reproducibility simple in chemistry
Chemputer claims universality after making three drugs without human intervention
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Diet 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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News
European commission to invest €1 billion in supercomputers
Fears that Europe is falling behind its competitors on investment in high-power computing
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Machine learning behind beta boron bonding breakthrough
Study resolves long-standing uncertainty over structure of boron
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Algorithm decides on chemical compromises when optimising self-driving experiments
Greek mythology inspires machine-learning approach
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Observing orbitals solves hydrogen transfer puzzle
Visualising atoms’ wave function lets chemists tell true from indirect hydrogen atom transfer
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Probability count reveals single atoms under electron microscope
Statistical model removes human bias in finding individual atoms in fuzzy images
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Artificial intelligence seeks out new anticancer drugs
A combination of machine learning methods yields promising results for drug discovery
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AI tool could save on animal tests
Algorithm could also help unravel poisoning or environmental contamination cases
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AI 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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News
Chemists 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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Research
Errors 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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Research
Delocalisation pins down meaning of bond order
Reliable bond order definition provides new insights into covalency