Computational chemistry – Page 17
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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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ResearchPatent-busting AI tool navigates around protected drug pathways
Organic retrosynthesis software can identify key bonds involved in patented reactions to find alternative pathways
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ReviewThe Book of Why: The New Science of Cause and Effect
Artificial intelligence pioneer Judea Pearl and science writer Dana Mackenzie explore causality
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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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ReviewHello World: How to be Human in the Age of the Machine
Mathematician Hannah Fry explores the power and limitations of the algorithms that surround us
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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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ResearchRemote controlled self-optimising flow synthesis
Online interface could allow virtual sharing of complex kit, and enable simple improvement of reaction conditions
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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
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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