Physical chemistry – Page 15
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WebinarPhysics-based computational modeling applied to the design and optimisation of biologics
Explore how FEP technology (including FEP+) can be applied in protein engineering work
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ResearchMolecular simulations show how plant-based materials capture water pollutants
Ion adsorption mechanism revealed by using simulations at the molecular level for the first time in this field
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ResearchMolecular firing range allows surprisingly specific bond breaking
At energies equivalent to temperatures of several thousand Kelvin fragmentation is unexpectedly precise
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WebinarGaining an edge through smarter experimentation
Learn how to double your R&D capacity and get more products to market in less time – and at a lower cost
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ResearchHalf the world’s supply of element 99 used to reveal its chemical secrets
Scientists explore einsteinium’s unusual chemistry using less than 200 nanograms of the precious and highly radioactive material
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BusinessPatent applications listing AI as an inventor run into legal problems
Artificial intelligence is increasingly being used to find new chemical compounds and repurpose drugs, but should laws be updated to protect the intellectual property of such discoveries?
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WebinarHigh-throughput reaction screening for accelerated materials research
Learn how structure-property relationships can be used to re-design reactions or catalysts to achieve a desired activity
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ResearchHow many water molecules make a droplet?
Water molecules behave like bulk water when surrounded by a sea of 20 others
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ResearchElectric fields flick the quantum-tunnelling switch in cold reactions
Reaction kinetics affected by direction of external electric field under cryogenic conditions
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WebinarGood practices in data analytics
Join us to learn how the University of Limerick develops skills and knowledge of data analytics via their Pharmaceutical Manufacturing Technology Centre (PMTC)
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OpinionWhen does a hydrogen bond become a covalent bond?
Ultrafast infrared spectroscopy probes the character of the short, strong bonds in HF2–
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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