All Computational articles
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WebinarThe era of data analytics: What it takes to succeed beyond the hype
Join us on September 14 to find out how to make better decisions about your data using analytics and subject matter knowledge
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Feature
The 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. Katrina Krämer asks when chemists will get to the bottom of this elusive concept.
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Webinar
Streamlining small-molecule discovery chemistry with Torx
Join us on 8 September to learn how to streamline small-molecule discovery chemistry using Torx Software
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Webinar
Moving beyond spreadsheets: rational design of materials using advanced informatics and machine learning
Join us on 17th August to learn how machine learning and and physics-based modelling can complement each other to create models and new materials
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Webinar
Trends 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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Research
Potassium’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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Webinar
Quantitative structural analysis using STEM HAADF-iDPC
Join us to learn about advanced zeolite based catalysts synthesis and atomic level characterisation
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Sponsored
Sustainable 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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Webinar
The 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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Webinar
A 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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Research
AI 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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Research
Calculations 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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Webinar
A 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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Research
Computational study finds fluorine in flatland
Proposed planar clusters contain fluorine atoms and group 13 elements
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Webinar
Molecular 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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Webinar
Statistics 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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Research
Easy and efficient entropies for everyone
Conformational analysis package gains ability to automatically evaluate entropy
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Webinar
Computational 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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Research
Warped 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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Research
Pressure used to define relationship between atomic radii and electronegativity
Analysis of electronic state transitions uncovers long-sought connection between key chemical concepts
