Computational chemistry – Page 7
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ResearchPerfectly planar stable silicon clusters with six contacts predicted
Hexacoordinated systems theorised to remain stable, even with protecting ligands
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ResearchElectric fields bring new dimension to debate on atomic size
A new methodology gives surprising answers to an old question
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ResearchMagnetic fields generate intricate periodic trends
By including magnetic fields in conceptual DFT, scientists have been able to use it to predict chemical behaviour under extreme conditions
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NewsYield-predicting AI needs chemists to stop ignoring failed experiments
For machine-learning algorithms to make accurate yield predictions, chemists need to start reporting more low-yielding reactions and spell out implied experimental details
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ResearchAI-engineered enzyme eats entire plastic containers
Enzyme with only five amino acid alterations depolymerises 51 different PET products faster and at lower temperature than other proteins
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ResearchAI tool finds green ways to turn chemical waste into drugs
Circular approach for industry by-products considers environmental, economic and geographic aspects to rank predicted routes for real-world applications
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ResearchAutomated carbon-13 NMR structure validation program highlights errors atom-by-atom
Introducing a new measure to quantify molecular structural uncertainty
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WebinarResolving absolute stereochemistry in early drug discovery with VCD
From sample preparation to use of quantum chemical software tools, learn how vibrational circular dichroism (VCD) streamlines chiral analysis in the R&D analytical support lab
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NewsDrug discovery AI that developed new nerve agents raises difficult questions
Researchers shocked by how easily algorithm discovered novel poisons even deadlier than VX
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WebinarImproving battery performance with cutting edge 3D chemistry modelling & simulation
Improve battery cell performance, reduce costs, cut waste and minimise risk
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ResearchInfinity shaped molecule displays unexpected aromaticity
New calculations uncover deeper understanding of the electron delocalisation behaviour in an unusual twisted polyarene
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ResearchThis computational chemist is experimentalists’ secret weapon in the hunt for new materials
Kim Jelfs discusses how software development feeds – and needs – collaboration
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ResearchMolecular counterfactuals method helps researchers explain AI predictions
Understanding machine learning predictions by exploring the road not travelled
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WebinarDriving the development of bio-based polymers with molecular simulation
Large-scale molecular simulations minimise costs and reduce the time it takes to develop bio-based polymer materials
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ResearchReal space alternative for magnetic spin-coupling models
Model for magnetic coupling moves past the orbital picture and overcomes its limitations
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ResearchComputational study predicts new high-pressure polymorph of Roy
Conformational energy-corrected DFT combined with crystal structure prediction leads to first crystal energy landscape for Roy that agrees with experimental evidence
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OpinionThe chemist’s gambit
If artificial intelligence can revolutionise chess, what might it do to chemistry?
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OpinionThe law of conservation of data
AI and machine learning are useful and powerful, but they need high quality data inputs that aren’t available yet for drug discovery
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ResearchAlgorithm out of Google’s DeepMind finesses DFT calculations
Machine learning creates algorithm that avoids large errors in solutions to certain problems
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ResearchUnsupervised machine-learning tool could accelerate catalyst discovery
The approach was able to identify phosphine ligands that may form dinuclear palladium(I) complexes using only five experimental data points