We study the dipole formation at the surface formed by -CH(3) and -CF(3) terminated short-chain alkylthiolate monolayers on Au(111). In particular, we monitor the change in work function upon chemisorption using density functional theory calculations. We separate the surface dipole into two contributions, resulting from the gold-adsorbate interaction and the intrinsic dipole of the adsorbate la...

Rational design of small molecular gelators is an elusive and herculean task, despite the rapidly growing body of literature devoted to such gels over the past decade. The process of self-assembly, in molecular gels, is intricate and must balance parameters influencing solubility and those contrasting forces that govern epitaxial growth into axially symmetric elongated aggregates. Although the ...

  Purpose: To evaluate the effect of fullerene on chemical properties of naphazoline drug in   water by density functional theory (DFT) methods.   Materials and Methods: Naphazoline belongs to the imidazoline class of sympathomimetics.   The present study on naphazoline drug and its fullerene connected form were carried out using   computerized calculations of Gaussian program in b3lyp/6-31g le...

Molecular conformation is important in chemistry and biochemistry. Conformers connected by low energy barriers can only be observed at low temperatures and are difficult to be separated. Here we report a new method to obtain conformation-selective spectroscopic information about dipolar molecular radicals via dipole-bound excited states of the corresponding anions cooled in a cryogenic ion trap...

Recent advances in ultracold atoms optical lattices and developments surface science have allowed for the creation of artificial as well control many-body interactions. Such systems provide new settings to investigate interaction-driven instabilities non-trivial topology. In this paper, we explore interplay between molecular electric dipoles on a two-dimensional triangular lattice with fermions...

The role of dipole-dipole interactions in the self-assembly of dipolar organic molecules on surfaces is investigated. As a model system, strongly dipolar model molecules, p-benzoquinonemonoimine zwitterions (ZI) of type C6H2(⋯ NHR)2(⋯ O)2 on crystalline coinage metal surfaces were investigated with scanning tunneling microscopy and first principles calculations. Depending on the substrate, the ...

The authors measure the hyperfine coupling constant, molecular frame electric dipole moment, and magnetic $g$-factor of ThF${}^{+}$ compare them with theoretical calculations. results imply that could potentially be an excellent candidate for electron-electric-dipole-moment experiments due to its longer coherence time than HfF${}^{+}$, which in a higher sensitivity.

Intramembrane electric field strength is a very likely determinant of the activity of ion-transporting membrane proteins in living cells. In the absence of any transmembrane electrical potential or surface potential, its magnitude is determined by the dipole potential of the membrane's lipid components and their associated water of hydration. Here we have used a fluorometric method to quantify ...

In this chapter, Ghosh and Rajak have made a detailed quantum mechanical study of the variation of the dipole moment of ammonia as a function of its conformations evolving during the process of its umbrella inversion by invoking their method of dipole correlation of electronic structure as basis. Ghosh et al discover a surprising result that the variation of dipole moment mimics the total energ...

The electric field distribution at boundaries of cell membranes consists of diffuse part of the electrical double layer and the potential drop over the polar area generally attributed to dipole effects. This report focuses on the molecular nature of dipole components of boundary potential and its relation to bilayer structure as it follows from different experimental approaches and molecular dy...