Graph Theory Meets Ab Initio Molecular Dynamics: Atomic Structures and Transformations at the Nanoscale
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The minimal faithful permutation degree (G) of a finite group G is the least nonnegative integer n such that G embeds in the symmetric group Sym(n). Clearly (G x H) (G) + (H) for all finite groups G and H. In 1975, Wright ([10]) proved that equality occurs ...
A language is said to be homogeneous when all its words have the same length. Homogeneous languages thus form a monoid under concatenation. It becomes freely commutative under the simultaneous actions of every permutation group G(n) on the collection of ho ...
This work is concerned with approximating the smallest eigenvalue of a parameter-dependent Hermitian matrix A(mu) for many parameter values mu in a domain D subset of R-P. The design of reliable and efficient algorithms for addressing this task is of impor ...
This work is concerned with approximating the smallest eigenvalue of a parameter-dependent Hermitian matrix A(μ) for many parameter values μ ∈ RP. The design of reliable and efficient algorithms for addressing this task is of importance in a variety of app ...
The objective of this PhD thesis is the approximate computation of the solutions of the Spectral Problem associated with the Laplace operator on a compact Riemann surface without boundaries. A Riemann surface can be seen as a gluing of portions of the Hype ...
Background: Given three signed permutations, an inversion median is a fourth permutation that minimizes the sum of the pairwise inversion distances between it and the three others. This problem is NP-hard as well as hard to approximate. Yet median-based ap ...
We review combinational results to enumerate and classify reversible functions and investigate the application to circuit complexity. In particularly, we consider the effect of negating and permuting input and output variables and the effect of applying li ...
Defects are inevitably present in nanofluidic systems, yet the role they play in nanofluidic transport remains poorly understood. Here, we report ab initio molecular dynamics (AIMD) simulations of the friction of liquid water on defective graphene and boro ...
We introduce a simple and general approach to the problem of clustering structures from atomic trajectories of chemical reactions in solution. By considering distance metrics which are invariant under permutation of identical atoms or molecules, we demonst ...
The effects of tagging protonated glycine with either He or with between 1 and 14 H2 molecules on the infrared photodissociation (IRPD) spectra and the ion structure was investigated. Differences in the IR spectra with either a single He atom or H2 molecul ...