Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 8 of 8 for “"Forcefields"”.
-
Development of transferable equivariant graph neural network forcefields for enhanced exploration of molten salt systems
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2024-09-16 without embargo terms
-
Biomolecular Simulations with Machine Learning Potentials
… Typically, these tools are driven by empirical forcefields, which are computationally efficient but approximate representations of the true quantum mechanical potential energy surface. Over the last several years, machine learned forcefields have emerged as a powerful paradigm, replacing manual …
-
Neural correlates of motor performance in primary motor cortex
… reaching task have been described. In these forcefields, forces that are proportional in magnitude and perpendicular in direction to the velocity of the hand are generated, resulting in disturbances in the motor trajectory. This research explored the motor disturbances and their neural …
-
Mechanical Properties Of Portland Cement And Its Constituents At The Nano-Level
… and are simulated using several combinations of forcefields and molecular dynamics tools. Experimental techniques such as nanoindentation, atomic force microscopy, and x-ray diffraction are applied to Portland cement samples to correlate mechanical properties among these techniques, as well as …
-
A computational analysis of the vibrational absorption of molecular solids in the teraherz range
… of the spectra, one based on molecular forcefields (DMACRYS), the other on solid state density functional theory (CASTEP). We compare low temperature determinations of several molecular organic crystals to calculated spectra, and attempt to assign calculated modes of vibrations to …
-
Computational modeling of peptide-mediated charge transport and membrane-associated phenomena
… extended peptide structures. Classical peptide forcefields were supplemented with custom rationally-guided potentials representing interactions between peptides and gold electrodes. Extensive molecular dynamics (MD) simulations within this scheme allowed for direct structural characterization of …
-
Investigations into liquid state physics in energy applications with machine-learning interatomic potentials: An active learning framework utilizing subascent
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2026-05-01
-
Θεωρητική και πειραματική μελέτη της απόκρισης ζεολίθων σε μεταβολές θερμοκρασίας, πίεσης και συγκέντρωσης ροφημένων ουσιών
Οι ζεόλιθοι ανήκουν στα νανοπορώδη υλικά ή αλλιώς και μοριακά κόσκινα. Βρίσκουν δε εφαρμογή σε πληθώρα εφαρμογών, καλύπτοντας ένα μεγάλο θερμοκρασιακό φάσμα. Η γνώση της απόκρισής τους κατά τις μεταβολές της θερμοκρασίας είναι καθοριστικής σημασίας για την αποδοτικότητά τους, ακόμα περισσότερο όταν …