Computational chemistry – Page 9
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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
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WebinarStatistics versus machine learning: should we all learn artificial intelligence?
Join us to understand the limitations of deep learning & why advanced statistical modelling is still needed – both in academic curricula and in the toolbox of any scientist or engineer
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ResearchEasy and efficient entropies for everyone
Conformational analysis package gains ability to automatically evaluate entropy
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ResearchMachine learning tool sets out to find new antimicrobial peptides
IBM researchers say their fully automated AI-driven system could speed up the discovery of molecules for novel antibiotics
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WebinarComputational acceleration of novel organic electronic materials development
Join us to learn about the latest technology in atomistic-scale design and development of novel organic electronic materials with recent case studies and examples
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ResearchWarped nanographene at odds with aromaticity
Scientists discover a π-electron circuit with an odd number of electrons in a polycyclic system
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ResearchPressure used to define relationship between atomic radii and electronegativity
Analysis of electronic state transitions uncovers long-sought connection between key chemical concepts
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WebinarPhysics-based computational modeling applied to the design and optimisation of biologics
Explore how FEP technology (including FEP+) can be applied in protein engineering work
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ResearchMolecular simulations show how plant-based materials capture water pollutants
Ion adsorption mechanism revealed by using simulations at the molecular level for the first time in this field
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WebinarGaining an edge through smarter experimentation
Learn how to double your R&D capacity and get more products to market in less time – and at a lower cost
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BusinessPatent applications listing AI as an inventor run into legal problems
Artificial intelligence is increasingly being used to find new chemical compounds and repurpose drugs, but should laws be updated to protect the intellectual property of such discoveries?
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WebinarHigh-throughput reaction screening for accelerated materials research
Learn how structure-property relationships can be used to re-design reactions or catalysts to achieve a desired activity
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WebinarGood practices in data analytics
Join us to learn how the University of Limerick develops skills and knowledge of data analytics via their Pharmaceutical Manufacturing Technology Centre (PMTC)