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Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...
The aim of this work is to study homogeneous stable solutions to the thin (or fractional) one -phase free boundary problem. The problem of classifying stable (or minimal) homogeneous solutions in dimensions n >= 3 is completely open. In this context, axial ...
In ferroelectric switching, an applied electric field switches the system between two polar symmetry-equivalent states. In this work, we use first-principles calculations to explore the polar states of hydrogen-doped samarium nickelate (SNO) at a concentra ...
State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...
Materials properties are strictly dependent on their microstructure. The internal symmetries and the disposition of the constituting atoms of a material, which depend on its crystallographic structure, greatly affect its response to mechanical, electromagn ...
This thesis is a study of the global well-posedness of the Cauchy problems for half-wave maps from the Minkowski space of dimension n+1 to the 2-dimensional sphere and the hyperbolic plane. The work is mainly based on the results from Krieger-Sire 17' in ...
The composition of the gaseous phase of cavitation bubbles and its role on the collapse remains to date poorly understood. In this work, experiments of single cavitation bubbles in aqueous ammonia serve as a novel approach to investigate the effect of the ...
Delamination in real composite structures, which generally tends to grow in two-dimensions, sometimes cannot be appropriately represented by the widely accepted test methods where one-dimensional (1D) beam specimens are typically employed. In order to comp ...
Dimensionality provides a clear fingerprint on the dispersion of infrared-active, polar-optical phonons. For these phonons, the local dipoles parametrized by the Born effective charges drive the LO-TO splitting of bulk materials; this splitting actually br ...
Cavitation is a topic that has long been of interest due to the large and growing range of applications associated with it. This is mainly because the collapse of cavitation bubbles releases a considerable amount of energy into the surrounding environment. ...
