Physical chemistry – Page 17
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ResearchDFT boosts machine-learning models of nucleophilic aromatic substitution reactions
Best of both worlds for computational organic chemistry predictions
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ResearchHow tunnelling titanium turns a perfect crystal into a bad heat conductor
Quantum tunnelling is key to solving the mystery of why some defect-free crystals have such low thermal conductivities
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WebinarFaster drug discovery and optimisation with physics-based computational methods
Learn how physics-based computational methods, such as Free Energy Pertubation (FEP) calculations, can speed up the drug discovery and lead optimisation
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ResearchIntricate supramolecular rosette demonstrates power of cooperative interactions
Rosette assembles inside porphyrin nanoring when all components are present
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OpinionBehind the screens of AlphaFold
Predicting protein structure doesn’t necessarily say much about function
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ResearchRandomness model used to simulate crystal growth
Tool can replicate and predict experimental results for crystal morphology and surface topology for several types of material
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ResearchRefinement method uses quantum calculations to detail intricacies in crystal structures
Technique tackles disordered structures and compounds containing heavy elements
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ResearchExperimental proof of liquid–liquid transition in supercooled water
Diffraction measurements taken whilst laser heating pressurised water from an exotic frozen state
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ResearchMoths draped in stealth acoustic cloak evade bat sonar
Two species have wing scales covered in a complex metamaterial
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NewsTen chemistry innovations that Iupac says could change the world
How chemistry can tackle plastic recycling, climate change and Covid-19 among other challenges
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ArticleAI and digital simulation for better medicines, made faster
Revolutionising pharma with next-generation technology to optimise and accelerate drug production processes
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ResearchBig data behind cheat sheets for optimising Buchwald–Hartwig cross-couplings
Interactive tools based on data from 62,000 reactions could help chemists eliminate human biases when selecting reaction conditions
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ResearchMachine-learning software competes with human experts to optimise organic reactions
Researchers say the tool is an inexpensive approach to yield optimisation for chemistry labs that can’t afford robots
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ResearchMachine-designed natural product syntheses pass ‘Turing test’ for chemistry
Software updates allow Chematica to design sophisticated synthetic pathways, planning each step four or five moves ahead
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ResearchTunable graphene oxide–polymer membrane mimics biological membranes
Composite material’s permeability and selectivity varies with pH
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OpinionLetters: November 2020
Readers share how they’ve adapted to Covid-19, and muse on AI and the liberating impacts of chemistry
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ResearchSilanols explain the lethal toxicity of silica dust
After decades of ambiguity, scientists have finally discovered what makes silica toxic
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ResearchPlanar fivefold bonding with silicon and germanium at the centre
Electronegative elements key to stabilising exotic structures, simulations show
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ResearchUltrafast experiments capture speed-of-light excitation delay as photon travels across H2
Photon excites one end of the molecule first, and then the other end 247 zeptoseconds later
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ResearchHammett equation parameters optimised for improved predictive power
Update overcomes limitations and eliminates human biases intrinsic to the original formulation