We implement a flexible Z-matrix approach in the Density Functional Theory (DFT) periodic boundary conditions code, SIESTA. This allows a mixture of Z-matrix and Cartesian coordinates to be used for geometry specification and optimisation. In addition, geometry constraints in the form of fixed coordinates and fixed linear relationships between coordinates can be specified. A Z-matrix approach i...

purpose: this article presents the results of study aimed at devising comprehensive, standard and objective criteria for measuring faculty members' workload. material & method: the indicators for measuring faculty members' workload were collected through a comprehensive review of the literature, a survey of the available documents and methods for measuring workload in the country, and faculty m...

Three-dimensional electron microscopy (3D-EM) is a powerful technology for imaging macromolecular complexes. Through a process known as singleparticle reconstruction, tens of thousands of separate images of a complex of interest are used to arrive at a single resolved structure. Although this method works sufficiently well for rigid macromolecular complexes, conformationally flexible complexes ...

The recent surge of interests in cognitive assessment has led to developments of novel statistical models for diagnostic classification. Central to many such models is the well-known Q-matrix, which specifies the item-attribute relationships. This article proposes a data-driven approach to identification of the Q-matrix and estimation of related model parameters. A key ingredient is a flexible ...

KHALIL, AHMED IBRAHIM. Generalized Scattering Matrix Modeling of Distributed Microwave and Millimeter-Wave Systems. (Under the direction of Michael B. Steer.) A full-wave electromagnetic simulator is developed for the analysis of transverse multilayered shielded structures as well as waveguide-based spatial powercombining systems. The electromagnetic simulator employs the method of moments (MoM...

A primary role for mitochondrial dysfunction is indicated in the pathogenesis of insulin resistance. A widely used drug for the treatment of type 2 diabetes is pioglitazone, a member of the thiazolidinedione class of molecules. MitoNEET, a 2Fe-2S outer mitochondrial membrane protein, binds pioglitazone [Colca et al. (2004), Am. J. Physiol. Endocrinol. Metab. 286, E252-E260]. The soluble domain ...

We describe how to efficiently construct the quantum chemical Hamiltonian operator in matrix product form. We present its implementation as a density matrix renormalization group (DMRG) algorithm for quantum chemical applications. Existing implementations of DMRG for quantum chemistry are based on the traditional formulation of the method, which was developed from the point of view of Hilbert s...

Because of their flexibility, recently, much attention has been given to the study generalized distributions. A complete transmuted Kumaraswamy Logistic distribution is proposed, introducing some basic properties this distribution, such as quantile function, characteristic function and entropy are derived, well derivation maximum likelihood estimates parameters information matrix, Real life dat...