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Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.

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Showing 1 to 5 of 5 for “"atomic cluster"”.

  1. Data-driven linear interatomic potentials

    van der Oord, CasUniversity of Cambridge2023

    Modelling alloy phase transitions at the atomic scale with first-principles accuracy has been a long-standing research goal. This is becoming increasingly accessible due to the rapid development of data-driven interatomic potential frameworks over the last decade. This thesis presents two novel …

    cambridge Repository record

  2. On the reaction coordinate optimality for reversible aggregation kinetics

    Trugilho, Lair FigueiredoUniversidade Federal de Viçosa2025

    … a vast class of finite-sized systems, including atomic cluster transitions, macromolecular aggregation, and protein folding. As a consequence, potential applications related to these transitions span a myriad of scientific areas, from the development of phase change materials in material science …

    brazil-ufv Repository record

  3. Machine Learning Interatomic Potentials to Predict Bond Dissociation Energies

    Gelzinyte, ElenaUniversity of Cambridge2023

    … structures. Recently, Machine Learning Interatomic Potentials (MLIPs) have emerged as versatile surrogate models capable of accurately reproducing ab initio potential energy surfaces. However, most of their applications have been targeted at near-equilibrium closed-shell structures. This …

    cambridge Repository record

  4. Nearly reducible finite Markov chains: theory and algorithms

    Sharpe, Daniel JoshuaUniversity of Cambridge2021

    … and a configurational transition in an atomic cluster. Relevant classical theory of finite Markov chains and a description of existing robust algorithms for their numerical analysis is given in Chapter 1. The remainder of this thesis considers the problem of investigating a transition …

    cambridge Repository record

  5. A Prelude to a Third Dimension of the Periodic Table: Superatoms of Aluminum Iodide Clusters

    Jones, Naiche Owen2014

    … and electronic structure of aluminum iodide clusters using first principles gradient-corrected density functional theory. Analysis of A113Ix-, A114Ix-, and A17I- clusters reveals that their stability is governed by the geometrically unperturbed A113-, A1142+, and A17+ units, respectively, …

    vcu Repository record