The analysis of time-dependent data is often guided by the question of how dominant structures develop over time. It is important to understand how patterns or structures identified for one time step evolve over time, by changing or moving in the domain. To gain insight into such evolving structural change it is crucial to effectively compare different time steps. This paper proposes a comparis...

The van Deemter equation and moment equations were used for analyzing the flow rate dependence of HETP experimentally measured in order to clarify chromatographic behavior from the kinetic points of view in columns packed with C18-silica monolith and C18-core-shell particles under RPLC conditions. They provided some information about molecular diffusion, eddy diffusion, and mass transfer kineti...

We report a study of viscosity by the method of Helfand moment in systems with periodic boundary conditions. We propose a new definition of Helfand moment which takes into account the minimum image convention used in molecular dynamics with periodic boundary conditions. Our Helfand-moment method is equivalent to the method based on the Green-Kubo formula and is not affected by ambiguities due t...

We investigate the properties of alkali-alkaline earth diatomic molecules in the lowest Σ(+) states of the doublet and quartet multiplicity by ab initio calculations. In all sixteen cases studied, the permanent electric dipole moment points in opposite directions for the two spin states. This peculiarity can be explained by molecular orbital theory. We further discuss dissociation energies and ...

We present tracial analogs of the classical results of Curto and Fialkow on moment matrices. A sequence of real numbers indexed by words in non-commuting variables with values invariant under cyclic permutations of the indexes, is called a tracial sequence. We prove that such a sequence can be represented with tracial moments of matrices if its corresponding moment matrix is positive semidefini...

Understanding degradation mechanisms of organic photovoltaics (OPVs) is a critical prerequisite for improving device stability. Herein, the effect molecular structure on photostability non-fullerene acceptors (NFAs) studied by changing end-group substitution ITIC derivatives: ITIC, ITIC-2F, and ITIC-DM. Using an assay in situ spectroscopy techniques simulations, photodegradation product rate fo...

Motivated by the possibility of combining spintronics with molecular structures, we investigate the conditions for the appearance of spin polarization in low-dimensional tubular systems by contacting them to a magnetic substrate. We derive a set of general expressions describing the charge transfer between the tube and the substrate and the relative energy costs. The mean-field solution of the ...

We applied a methodology capable of resolving the optical rotatory power into atomic contributions. The individual atomic contributions to the optical rotatory power and molecular chirality of the methylhydroperoxide are obtained via a canonical transformation of the Hamiltonian by which the electric dipolar moment operator is transformed to the acceleration gauge formalism and the magnetic dip...

We show that a Bose-Einstein condensate of heteronuclear molecules in the regime of small and static electric fields is described by a quantum rotor model for the macroscopic electric dipole moment of the molecular gas cloud. We solve this model exactly and find the symmetric, i.e., rotationally invariant, and dipolar phases expected from the single-molecule problem, but also an axial and plana...