Nuclear quantum effects from ab initio simulations : hydrogen-bonds and tunnelling rates
The quantum nature of nuclei plays an important role in materials and molecules containing light mass elements, for example in enzymes and water, which are crucial to life and technology. Yet in materials modelling, nuclear quantum effects (NQEs) are often ignored. Using the path integral theory, NQ...
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University College London (University of London)
2017
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| Online Access: | https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.747108 |