Physical chemistry – Page 11
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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
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ResearchSwimming molecules come under intense scrutiny
Discoverers of enhanced diffusion in click cycloaddition reactions stand firm after other groups say they can’t reproduce the findings
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ResearchStudy casts doubt on water microdroplets’ ability to spontaneously produce hydrogen peroxide
Atmospheric ozone appears to be hidden culprit behind scientific puzzle
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ResearchNew phenomenon ‘quantum friction’ explains water’s bizarre properties
Theory offers explanation why water behaves oddly when flowing through nanoscale carbon-based channels
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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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ResearchDirect evidence emerges for the existence of two forms of liquid water
Low temperature experiments with sugary solution reveal transition from low- to high-density states at pressure
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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