This paper is a theoretical work in support of a newly proposed experiment R. Stutz and E. Cornell, Bull. Am. Soc. Phys. 89, 76 2004 that promises greater sensitivity to measurements of the electron’s electric dipole moment EDM based on the trapping of molecular ions. Such an experiment requires the choice of a suitable molecule that is both experimentally feasible and possesses an expectation ...

In suspensions of colloidal particles different types of interactions are in a subtle interplay. In this report we are interested in sub-micro meter sized Al2O3 particles which are suspended in water. Their interactions can be adjusted by tuning the pH-value and the salt concentration. In this manner different microscopic structures can be obtained. Industrial processes for the production of ce...

Relations between chemical and electronic structure and linear and nonlinear optical polarizabilities of conjugated molecule have drawn much attention of chemists and physicists over the past 20 years [1–4]. Resonant nonlinear spectroscopy provides most valuable information on states that are inaccessible by linear techniques [5–9], whereas off-resonant measurements probe the collective respons...

The nuclear quadrupole moment of In has been determined by combining the experimental nuclear quadrupole coupling constants and electric field gradients, calculated at the four-component CCSD~T! level of theory, of four indium halides. Our recommended value for the nuclear quadrupole moment of In is 770~8! millibarn. A basis set study at the Dirac–Hartree–Fock level shows a slow convergence of ...

Under physiological conditions, supramolecular biological structures undergo nanoscale mechanical vibrations. Since proteins, which form building units of these structures, are usually highly electrically polar, mechanical oscillations will be accompanied by oscillating electric field. However, molecular modeling methods are not yet able to perform all-atom mechanical simulation of larger struc...

0009-2614/$ see front matter 2011 Elsevier B.V. A doi:10.1016/j.cplett.2011.03.013 ⇑ Corresponding author at: Departamento de Quími Ciências, Universidade de Lisboa, 1749-016 Lisboa, Po E-mail address: [email protected] (B.J.C. Cabral). Electronic properties of a methane–water solution were investigated by a sequential quantum mechanical/molecular dynamics approach. Upon hydration methane acquir...

The presence of a large molecular dipole moment in diphenyl ethers leads unequivocally to a centrosymmetric crystal structure.

The interaction between nucleotides and carbon nanotubes (CNTs) is a subjectof many investigations for treating diseases but there are many questions in this field thatremain unanswered. Because of experimental methods involve assumptions andinterpretation besides limitations, there are many problems that the best study for them isusing theoretical study. Consequently, t...

The interaction of membranes with peptides and proteins is largely determined by their amphiphilic character. Hydrophobic moments of helical segments are commonly derived from their two-dimensional helical wheel projections, and the same is true for β-sheets. However, to the best of our knowledge, there exists no method to describe structures in three dimensions or molecules with irregular shap...