the relationship between the randic , wiener, hosoya , balaban, schultz indices, harary numbers anddistance matrix to enthalpies of formation (airf), heat capacity, (cp) , enthalpies of combustion (ah °c ),enthalpy of vaporization (ah °vap) and normal boiling points (bpk)of c2 c10 normal alkanes isrepresented

We show that coverage fluctuations on catalyst particles can drastically alter their macroscopic catalytic behavior. Scrutinizing the occurrence of kinetic bistabilities, it is demonstrated by molecular beam experiments on model catalysts that macroscopically observable bistabilities vanish completely with decreasing particle size, as previously predicted by theory. The effect is attributed to ...

We present a derivation of the stress field for an interacting quantum system within the framework of local-density-functional theory. The formulation is geometric in nature, and exploits the relationship between the strain tensor field and Riemannian metric tensor field. Within this formulation, we demonstrate that the stress field is unique up to a single ambiguous parameter. The ambiguity is...

We present a kinetic model of crystal growth of polymers of finite molecular weight. Experiments help to classify polymer crystallization broadly into two kinetic regimes. One is observed in melts or in high molar mass polymer solutions and is dominated by nucleation control with G approximately exp(1/TDeltaT), where G is the growth rate and DeltaT is the supercooling. The other is observed in ...

■ Abstract Obtaining a good atomistic description of diffusion dynamics in materials has been a daunting task owing to the time-scale limitations of the molecular dynamics method. We discuss promising new methods, derived from transition state theory, for accelerating molecular dynamics simulations of these infrequent-event processes. These methods, hyperdynamics, parallel replica dynamics, tem...

[1] A clear understanding of the nucleation mechanisms is important to understand the lifecycle of atmospheric particles and to provide reliable predictions of climate change associated with aerosols. On the basis of the classical ternary homogeneous nucleation (THN) theory developed in recent years, the presence of ppt level NH3 concentration significantly enhances nucleation rates. Here we co...