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Topology-Driven Single-Molecule Conductance of Carbon Nanothreads

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We model interactions following the Sachdev-Ye-Kitaev (SYK) framework in disordered graphene flakes up to 300 000 atoms in size (-100 nm in diameter) subjected to an out-of-plane magnetic field B of 5-20 Tesla within the tight-binding formalism. We investi ...

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Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

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Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

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De novo design of protein interactions with learned surface fingerprints

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2023

The role of Zn in C-S-H atomic structure, nucleation and growth

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Nanomechanical Modeling of the Bending Response of Silicon Nanowires

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Understanding the mechanical behavior of silicon nanowiresis essentialfor the implementation of advanced nanoscale devices. Although bendingtests are predominantly used for this purpose, their findings shouldbe properly interpreted through modeling. Variou ...

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Springer Heidelberg2023