Physical chemistry – Page 11
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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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ResearchRydberg atoms can form molecular bonds with charged species
Researchers observe unusual bond, which is substantially longer than classical covalent interactions
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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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ResearchStrange new bonds found hiding in plain sight in common organometallics
Collective interactions are proof that there’s more to bonds than just connecting neighbouring atoms
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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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ResearchVibrational reactivity control harnesses quantum realm to speed up chemistry
‘Quantum phase control’ supercharges reaction between chlorine and singly deuterated methane at ambient temperature
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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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ResearchThe human fingertip can sense single atom substitutions in a surface
Materials chemistry could make use of this phenomenon to create better touch-based interfaces
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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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ResearchUnusual hydrogen bonds found in proteins help them bind their targets
Weak interactions between hydrogen and carbon atoms have synthetic chemistry implications
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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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ArticleNitto’s hydranautics membrane technology makes seawater drinkable
How reverse osmosis membrane technology is being used to fulfill 100% of a city’s fresh water needs
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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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ResearchMagnetic fields can have a huge impact on reactivity of ultracold molecules
Probability of a reaction occurring increases 100-fold and points to quantum control of chemistry
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ResearchBond current graphs offer deeper insights into aromaticity for non-experts
Researchers combine cheap calculations with visual bond-current graphs to give easily interpretable representations of aromaticity in polycyclic compounds
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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