Computational
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ResearchMachine learning predicts ammunition from gunshot residue
Forensic tool will assist investigators by turning back time on firearm chemistry
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ResearchSynthesis-searching software’s superior scoring sharpens selections
Realistic costs and diverse suggestions make Chematica more insightful
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ResearchMolecular 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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ResearchMechanochemical 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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ResearchDispute 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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ResearchCatalyst 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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ResearchRobotic organic synthesis to make reproducibility simple in chemistry
Chemputer claims universality after making three drugs without human intervention
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ResearchDiet 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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NewsEuropean commission to invest €1 billion in supercomputers
Fears that Europe is falling behind its competitors on investment in high-power computing