The three-dimensional aggregated structural models of two types coals, A and B, were constructed. It is found that the density Tg qualitatively consistent with values obtained experimentally. coals B calculated using model structures are 315°C 328°C, respectively. effect temperature on distribution cohesive energy was quantitatively elucidated models. (CED) coal greater than at temperatures <Tg...

the character of the intermolecular interactions in cl2-hx (x =f, cl and br) complexes has been investigated by means of the second-order möller–plesset perturbation theory (mp2) and the density functional theory (dft) calculations. the results show that there are two types of lowest interaction potential equilibrium structures in the interactions between cl2 and hx: x∙∙∙cl type geometry and hy...

The virial coefficients can be obtained from statistical mechanics in connection with the intermolecular potentials. The intermolecular potential of polyatomic molecules is usually assumed to consist of a spherically symmetric component plus a contribution due to asphericaity of the molecular charge distribution. In this study, the second virial coefficients have been calculated for N2...

Protein–protein binding enables orderly biological self-organization and is therefore considered a miracle of nature. Protein‒protein driven by electrostatic forces, hydrogen bonding, van der Waals force, hydrophobic interactions. Among these physical only interactions can be long-range intermolecular attractions between proteins due to the shielding surrounding water molecules. Low-entropy hyd...

The character of the intermolecular interactions in Cl2-HX (X =F, Cl and Br) complexes has been investigated by means of the second-order Möller–Plesset perturbation theory (MP2) and the density functional theory (DFT) calculations. The results show that there are two types of lowest interaction potential equilibrium structures in the interactions between Cl2 and HX: X∙∙∙Cl type geometry and hy...

This work investigates the potential of direction-correlations to improve branch prediction. There are two types of direction-correlation: affectors and affectees. This work considers for the first time their implications at a basic level. These correlations are determined based on dataflow graph information and are used to select the subset of global branch history bits used for prediction. If...

Intermolecular features in atomic force microscopy images of organic molecules have been ascribed to intermolecular bonds. A recent theoretical study [P. Hapala et al., Phys. Rev. B 90, 085421 (2014)] showed that these features can also be explained by the flexibility of molecule-terminated tips. We probe this effect by carrying out atomic force microscopy experiments on a model system that con...