Controlling the number of monomers in a supramolecular polymer has been a great challenge in programmable self-assembly of organic molecules. One approach has been to make use of frustrated growth of the supramolecular assembly by tuning the balance of attractive and repulsive intermolecular forces. We report here on the use of covalent bond formation among monomers, compensating for intermolec...

Intermolecular forces impact a wide spectrum of problems in condensed phases: from molecular recognition, self-assembly, and protein folding at the molecular and nanometer scale, to interfacial fracture, friction, and lubrication at a macroscopic length scale. Understanding these phenomena, regardless of the length scale, requires fundamental knowledge of the magnitude and range of underlying w...

The electrostatic model, which is widely used to explain π-involved interactions, gives an intuitive picture of these intermolecular interactions and has successfully predicted many phenomena in recent decades. Still, this simple model faces problems in certain cases and it has come under fire in previous studies on π-π stacking interactions. Here, employing ab initio calculations, we have iden...

the intermolecular forces between water molecules are of great importance in many areas of chemistry including solvation, solution chemistry, and biochemistry. as a result of this (h2o)n systems have received a great significant of attention, both experimental and theoretical. all calculation of this study are carried out by gaussian 98 soft ware. geometry optimization for each cluster were be ...

New strategies for the use of interactive computer graphics for man-machine communication in the field of molecular modell ing are described. It is shown that in particular the concept of molecular surfaces is very helpjirl for the discussion of specific intermolecular interactions: Attractive and repulsive forces towards an interaction partner can be mapped by color coding on the molecular sur...

In the last chapter, we have been introduced to the three main ensembles used in statistical mechanics and some examples of calculations of partition functions were also given. In chemistry, we are concerned with a collection of molecules. If the molecules are reasonably far apart as in the case of a dilute gas, we can approximately treat the system as an ideal gas system and ignore the intermo...

The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Har...

Crystal structure prediction for organic molecules requires both the fast assessment of thousands to millions of crystal structures and the greatest possible accuracy in their relative energies. We describe a crystal lattice simulation program, DMACRYS, emphasizing the features that make it suitable for use in crystal structure prediction for pharmaceutical molecules using accurate anisotropic ...