Computational chemistry – Page 7
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ResearchMachine-learning tool performs stereochemical assignments on SPM images
Identifying chiral centres on SPM images with machine-learning tools only takes a few hours and could save researchers time
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NewsMachine learning delivers ‘human genome’ moment for proteins
Protein structure prediction tools AlphaFold and RoseTTAFold take the latest steps towards maturity and make their software open source
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WebinarThe era of data analytics: What it takes to succeed beyond the hype
Find out how to make better decisions about your data using analytics and subject matter knowledge
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FeatureThe search for the grand unification of aromaticity
Researchers have been trying to find a full definition of aromaticity for almost two centuries, and yet keep discovering new types
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WebinarStreamlining small-molecule discovery chemistry with Torx
Learn how to streamline small-molecule discovery chemistry using Torx Software
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WebinarMoving beyond spreadsheets: rational design of materials using advanced informatics and machine learning
Join us to learn how machine learning and and physics-based modelling can complement each other to create models and new materials
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WebinarTrends in modern hit discovery: How your ultra-large screens can benefit from machine learning
Join us to learn how your ultra-large screens can benefit from machine learning
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ResearchPotassium’s electrons slowly transform into anions under pressure
Electride transition solves the mystery of how a liquid can be denser than a close-packed solid
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WebinarQuantitative structural analysis using STEM HAADF-iDPC
Learn about advanced zeolite based catalysts synthesis and atomic level characterisation
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ArticleSustainable safety testing
Unilever has been researching and applying alternatives to animal testing, and working with industry, academia, government scientists and NGOs to usher in a new era of sustainable safety testing that isn’t reliant on animal models.
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WebinarThe age of digital chemistry
Join us to learn how data can solve existing bottlenecks in synthetic chemistry and why data analysis demands a multidisciplinary approach
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NewsArtificial intelligence system can predict the impact of research
Scientists say the system could be used to find ‘hidden gems’ of research and guide research funding allocations
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FeatureComputer-guided retrosynthesis
Machine learning-based systems hope to outperform expert-guided reaction planning technology, finds Andy Extance
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WebinarA chemist’s view on R&D digitalisation in materials innovation
Join us to discover how the integration of machine learning with physics based modelling and enterprise informatics transforms materials discovery
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ResearchAI enantioselectivity predictor set to power computational catalyst screening
Workflow involves mapping a reaction representation onto the activation energy of the stereocontrolling step
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ResearchCalculations predict first quadruple bond between a transition metal and silicon
Silicon–ruthenium interaction adds to flurry of research on multiple bonds
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WebinarA recipe for success in exploiting machine learning and data science
Join us to discover how data science and big data are revolutionising decision making – and why claims that experts are no longer needed are misleading
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OpinionLearning the language of chemistry
Artificial intelligence works out the grammar of chemical reactions
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ResearchComputational study finds fluorine in flatland
Proposed planar clusters contain fluorine atoms and group 13 elements
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WebinarMolecular modeling for the medicinal chemistry toolkit
Join us to discover how to streamline your workflows using integrated software solutions for docking, ligand design, and optimisation