Variational quantum algorithms (VQAs) are increasingly being applied in simulations of strongly bound (covalently bonded) systems using full molecular orbital basis representations. The application computers to the weakly intermolecular and noncovalently bonded regime, however, has remained largely unexplored. In this work, we develop a coarse-grained representation electronic response that is ...

Ultralong organic phosphorescence (UOP) materials have received considerable attention in the field of optoelectronics due to their long lifetime, high exciton utilization, large Stokes shift, and so on. Great advancements been achieved through manipulating intermolecular interactions for high-performance UOP recent years. This review will discuss influence various interactions, including ?-? n...

The X-ray crystal and molecular structure of 3,N4-ethenocytidine (comes from Cyd) has been solved and refined on counter data to R = 0.038. A detailed discussion of the base electronic structure, molecular conformation and intermolecular interactions is the starting point for a comparative analysis of the series: Cyd, epsilon Cyd, Cyd . HCll and epsilon Cyd . HCl. Protonation changes the base e...

The major reason for the prediction of thermodynamic properties of mercury lies in the fact that itsintermolecular interactions highly depend on temperature and density. Internal pressure is a good criterion toinvestigate the density dependence of the interatomic interactions. Because its physical base is a forcetending to close together the molecules that is intermolecular interactions, and as...

     Most of the biological phenomena are influenced by intermolecular recognition and interaction. Thus, understanding the thermodynamics of biomacromolecule ligand interaction is a very interesting area in biochemistry and biotechnology. One of the most powerful techniques to obtain precise information about the energetics of (bio) molecules binding to other biological macromolecules is isoth...

We report the synthesis of a series of homologous oligoviologens in which different numbers of 4,4'-bipyridinium (BIPY(2+)) subunits are linked by p-xylylene bridges, as a prelude to investigating how their radical cationic forms self-assemble both in solution and in the solid state. The strong radical-radical interactions between the radical cationic forms of the BIPY(2+) units-namely, BIPY(•+...