Physical chemistry – Page 15
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ResearchReaction between ultracold molecules reveals limits of quantum statistics
Real-world molecules don’t always follow the quantum-statistical model
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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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ResearchAcidity of a single hydroxyl group measured with atomic precision for first time
Functionalised AFM tip used to assess the acidity of individual OH groups on an indium oxide surface
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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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Research‘Molecular drone’ that carries off atoms points way to speedier atomic control
Phthalocyanine derivative leaves vacancies in surface
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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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OpinionHow values influence decisions in science
Empirical evidence is not always sufficient to determine the models we use
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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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ResearchThe whitest white paint ever is also the coolest
New paint formulation that reflects up to 98.1% of sunlight can rival the cooling power of air conditioners
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ResearchComputational study finds fluorine in flatland
Proposed planar clusters contain fluorine atoms and group 13 elements
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ResearchExotic bond takes computational chemists by surprise
New results could help to solve the dispute around the strange Na–B bond in NaBH3–
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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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ResearchNew definition of electronegativity fixes flaws left by Linus Pauling
Revised version of Pauling’s formula enables better predictions for problem systems such as metal-containing molecules
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ResearchUnstable silicon double bonds tamed in polymers made on metals
Process could ‘open the door’ to new electronic materials
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ResearchChemists reconsider the impact of through-space effects
Through-space electrostatic effects are shown to be dominant in certain radical reactions, where previously through-bond interactions were thought to determine reaction rate
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