Almost all processes—highly correlated, weakly correlated, or correlated not at all—exhibit statistical fluctuations. Often physical laws, such as the Second Law of Thermodynamics, address only typical realizations—as highlighted by Shannon’s asymptotic equipartition property and as entailed by taking the thermodynamic limit of an infinite number of degrees of freedom. Indeed, our interpretatio...

The aim of thermodynamic integration is to compute the difference in a thermodynamic property (usually the free energy) of the system between some reference state and the state of interest. To measure the free energy change from initial to final state, thermodynamic parameters characterizing the system are changed infinitely slowly so that at each stage along the path the system is in equilibri...

Guided data capture software (GDC) is described for mass-scale abstraction from the literature of experimental thermophysical and thermochemical property data for organic chemical systems involving one, two, and three components, chemical reactions, and chemical equilibria. Property values are captured with a strictly hierarchical system based upon rigorous application of the thermodynamic cons...

We prove the property of stochastic stability previously introduced as a consequence of the (unproved) continuity hypothesis in the temperature of the spin-glass quenched state. We show that stochastic stability holds for both the SherringtonKirkpatrick model in terms of the square of the overlap function and for the EdwardsAnderson model in terms of the bond overlap. We show that the volume ra...

the fact that the properties of a molecule are tightly connected to its structural  characteristics  is one of the fundamental concepts in chemistry. in this connection,  graph theory has been successfully applied in developing some relationships between topological indices and some thermodynamic properties. so ,  a novel method for computing the new descriptors to construct a quantitative rela...

Model choice plays an increasingly important role in Statistics. From a Bayesian perspective a crucial goal is to compute the marginal likelihood of the data for a given model. This however is typically a difficult task since it amounts to integrating over all model parameters. The aim of this paper is to illustrate how this may be achieved using ideas from thermodynamic integration or path sam...

The thermodynamic and electronic properties of solid solutions are highly tuneable, based on ion arrangement. We use interpretable machine learning to explore the structure-property landscape a spinel nitride understand how crystal chemistry affects physical properties.

A set of general questions about the thermodynamics of ionic processes in non—aqueous solutions and their dependence on composition and external conditions is discussed; thermodynamic approaches for ascertaining the role of a solvent, thermodynamic characteristics of solvation, methods of definition of standard thermodynamic characteristics, properties of non— aqueous solutions at lowered tempe...

The standard formulation of tunneling transport rests on an open-boundary modeling. There, conserving approximations to nonequilibrium Green function or quantum statistical mechanics provide consistent but computational costly approaches; alternatively, the use of density-dependent ballistic-transport calculations (e.g., Lang 1995 Phys. Rev. B 52 5335), here denoted 'DBT', provides computationa...

abstract. topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. graph theory is a delightful playground for the exploration of proof techniques in discrete mathematics and its results have applications in many areas of sciences. a graph is a ...