Stabilizations and atomic level quadrupole coupling constant (CQ) properties have been investigated for graphene–like monolayers (G–monolayers) of boron nitride (BN), boron phosphide (BP), aluminum nitride (AlN), and aluminum phosphide (AlP) structures. To this aim, density functional theory (DFT) calculations have been performed to optimize the model structures and also to evaluate the CQ para...

Density functional theory (DFT) calculations have been performed to study properties of chitosan (Chit) as a possible vehicle for carrying metformin (Met) drug. To this aim, the singular molecules of Met and Chit have been first optimized and sixteen possible bimolecular complexes have been subsequently constructed and optimized to obtaine the stabilized interacting structures. Two bimolecular ...

Analgorithm has been developed for placing three-dimensional atomic structures into appropriately scaled cryoelectron microscopy maps. The first stage in this process is to conduct a three-dimensional angular search in which the center of gravity of an X-ray crystallographically determined structure is placed on a selected position in the cryoelectron microscopy map. The quality of the fit is m...

Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium density functional theory. This means that, given a reliable equilibrium free energy functional, the correct equilibrium fluid density profile is guaranteed. We ...

The concept of bond order can be derived exclusively from the properties o.f the density matrix. After definition of a density operator in the basis of a self-consistent-field (SCF) or configuration interaction (CI) wavefunction which is built from molecular · orbitals (MO's), the MO's are expanded in orthogonalized atomic orbitals (OAO's) and the density matrix is constructed over OAO's. The d...

We performed a direct observation of a crystal facet-dependent oxidation of graphene layers on platinum nanocrystals at atomic resolution in an environmental transmission electron microscope. Combined with density functional theory calculations, our work provides a novel approach for the dynamical exploration of the facet-dependent reactions at the atomic level.

The behavior of electrons in general many-electronic systems throughout the density functionals of energy is reviewed. The basic physico-chemical concepts of density functional theory are employed to highlight the energy role in chemical structure while its extended influence in electronic localization function helps in chemical bonding understanding. In this context the energy functionals acco...

OF THE THESIS A Graph-Based Algorithm to Determine Protein Structure from Cryo-EM Data by Stephen Schuh Master of Science in Computer Science Washington University in St. Louis, 2011 Research Advisor: Professor Tao Ju Cryo-electron microscopy (cryo-EM) provides 3D density maps of proteins, but these maps do not have sufficiently high resolution to directly yield atomic-scale models. Previous wo...

We demonstrate a new analytical X-ray computed tomography technique for visualizing and quantifying the mass density of materials comprised of low atomic number elements with unknown atomic ratios. The mass density was obtained from the experimentally observed ratio of the imaginary and real parts of the complex X-ray refractive index. An empirical linear relationship between the X-ray mass att...

Abstract. We present the results of detailed theoretical investigations of changes in local density of total electronic surface states in 1D atomic chain and in 2D anisotropic atomic semiconductor lattice in the presence of impurity atom for a wide range of applied bias voltage. We have found that taking into account changes in density of continuous spectrum states leads to the formation of a d...