We have calculated position and dot intracules for a series of atomic and molecular systems, starting from an unrestricted Hartree-Fock wave function, expanded using the STO-3G, 6-31G, 6-311G, 6-311++G, 6-311++G(d,p), 6-311++G(3d,3p), and 6-311++G(3df,3pd) basis sets as well as the nonpolarized part of Dunning's cc-pV5Z basis. We find that the basis set effects on the intracules are small and t...

We report experimental results on an insulator-on-metal system which is inherently unstable against lateral pattern formation on the nanometer scale. NaCl deposition on Cu(211) at substrate temperatures >300 K leads to faceting into (311) and (111) facets and selective NaCl growth on (311) facets only, thereby creating alternating stripes of bare Cu and NaCl-covered areas. The mesoscopic restru...

Through a case study of the City of Philadelphia’s 311 service, Philly311, this paper creates new understanding about citylevel service integration enabled by a 311 service center. The papers looks at how the capabilities of 311-enabled service integration influence the city government in both citizen-facing and internal management. The analysis is based on findings from semi-structured intervi...

Csaba Csáki,* Jorge Russo, Konstadinos Sfetsos, and John Terning Department of Physics, University of California, Berkeley, California 94720 Theoretical Physics Group, Ernest Orlando Lawrence Berkeley National Laboratory, University of California, Berkeley, California 94720 Departamento de Fı́sica, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón I, 1428 Buenos Aires Theory Division, ...

The authors used a revised planned behavior model in the consumer domain. The revised model incorporated separate measures of descriptive and injunctive/ prescriptive norms, self-identity, and past behavior in an effort to improve the predictive power of the theory of planned behavior (TPB; I. Ajzen, 1985) in relation to a self-reported consumer behavior: purchasing one’s preferred soft drink. ...

The potential energy curves (PEC) of 2 Chalcone (E)-3-(Furan-2-yl)-1-Phenylprop-2-en-1-one (1) were calculated as a function dihedral angle φ(C8-C9-C10-O1) at both ab initio Hartree–Fock (HF) and Density Functional Theory (DFT) using the B3LYP functional together with 6-311++G (d,p) basis set syn- anti-conformers corresponding low conformers determined. optimized molecular structures, vibration...

The hydrogen bonding interaction in the Sarcosine (N-methylglycine)– water complex is studied using ab initio, MP2, and density functional theory (DFT/B3LYP). For this complex, binding energies, dipole–dipole interactions, chemical hardness, and chemical potential have been calculated. Three different basis sets, viz. 6-311 G, 6-311 G, and 6-311 G*, have been used to optimize the geometries by ...

1 Abstract— Twitter data has been applied to address a wide range of applications (e.g., political election prediction and disease tracking); however, no studies have been conducted to explore the interactions and potential relationships between twitter data and social events available from government entities. In this paper, we introduce a novel approach to investigate the spatio-temporal rela...

The density functional theory (DFT) method combined with B3LYP and B3PW91 hybrid were utilized for geometrical optimization, vibrational frequencies electronic spectral study. levels of the time dependent-DFT 6–311+G(d, p) basis set have been used to determine highest occupied molecular orbital (HOMO) – lowest unoccupied (LUMO) energies, absorption wavelengths, properties (total energy gap) 4-(...