Global ETD Search
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Showing 1 to 8 of 8 for “"Transition pathway"”.
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Mechanisms of the Wurtzite to Rock Salt Phase Transitions in Galium Nitride
We studied the wurtzite to rock salt phase transition in gallium nitride ( GaN ). Using the mapping algorithm of COMSUBS we found 435 possible mechanisms for this transition. We then used FIREBALL to do density functional theory calculations and found enthalpy barrier heights for the transition …
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Designing for Fluid Transitions to Sustainable Infrastructure: The Case of the Bedford & Milton Keynes Waterway
The need for transitions to more sustainable socio-technical systems that underpin everyday life has never been more prescient. However, such transitions are daunting and difficult. Design initiates change in artefacts and therefore has an important role to play in transitions to more sustainable …
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Theoretical and computational investigations into structure-function relationships of biomolecular machines at atomic resolution
… through a 0.1 millisecond-long conformational transition. Our results not only reveal in new detail the mechanism employed by ring-shaped ATPase motors, for example the use of loosely bound and tightly bound hydrolysis reactant and product states to coordinate motor action, but also provide an …
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Atomistic insights into the structure, dynamics, and regulation of integral membrane proteins
… the simulation, we explored the conformational transition pathway of AE1 between OF and IF states, which follows the alternating access mechanism, and characterized the free energy profiles along the path. Free energy profiling revealed the role of specific lipids in lowering the transition …
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Investigating the molecular origin of polymorphism and transition pathways in organic semiconductors with bulky side chains
… molecular-level understanding of the polymorphic transition mechanism and pathways is needed. Although some studies attempt to uncover the molecular origin of polymorphism in molecular crystals, they are system-specific and usually exclude organic semiconductor systems. Here, we investigate the …
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Pattern Formation and Phase Behavior in PS-B-SI Containing Block Copolymer Thin Film
… result in a high energy barrier for morphology transition. In the contrast, a unique structure evolution route was observed during solvent treatments. Under a controlled vapor of PS selective solvent annealing, install of a direct transition from the metastable spherical structure to the …
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Computational insights into biomolecular systems using artificial intelligence
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2026-05-01