March 2010 - 20 articles
Through-space isotropic NMR shielding values of a perpendicular diatomic hydrogen probe moved in a 0.5 Å grid 2.5 Å above several polycyclic aromatic/antiaromatic ring and aromatic/aromatic hydrocarbons were computed with Gaussian 03 at the GIAO HF/6...
This work expands the results and derivations presented in a recent letter. It is argued that symmetry breaking Hartree-Fock (HF) solutions of a simple model of the Cu-O planes in La2CuO4, are able to describe the insulator and antiferromagnetic char...
Generating functions play important roles in theory of orthogonal polynomials. In particular, it is important to consider generating functions that have symmetry. This paper is a survey on generating functions that define unitary operators. First, cl...
In this paper, we study the influence of hard supersymmetry breaking terms in a N = 1, d = 4 supersymmetric model, in S1 × R3 spacetime topology. It is shown that when the radius of the compact dimension is large supersymmetry is unbroken, and dynami...
The NICSzz-scan curves of aromatic organic, inorganic and “all-metal” molecules in conjunction with symmetry-based selection rules provide efficient diagnostic tools of the σ-, π- and/or double (σ + π)-aromaticity. The NICSzz-scan curves of σ-aromati...
When liquid molecules are confined in a narrow gap between smooth surfaces, their dynamic properties are completely different from those of the bulk. The molecular motions are highly restricted and the system exhibits solid-like responses when sheare...
I report, emphasizing some key open issues and some aspects that are particularly relevant for phenomenology, on the status of the development of “doubly-special” relativistic (“DSR”) theories with both an observer-independent high-velocity scale and...
Despite the widely-held premise that initial boundary conditions (BCs) corresponding to measurements/interactions can fully specify a physical subsystem, a literal reading of Hamilton’s principle would imply that both initial and final BCs are requir...
A mechanistic study of the bimolecular nucleophilic substitution (SN2) reaction for halomethane CH3X (X = Cl, Br, or I) is approached by using symmetry principles and molecular orbital theory. The electrophilicity of the functionalized sp3–carbon is...
Several situations of general interest, in which the symmetry groups usually applied to spectroscopy problems need to be extended, are reviewed. It is emphasized that any symmetry group of geometrical operations to be used in Molecular Spectroscopy s...
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