A stochastic thermodynamics of Brownian motion is set up in which state functions are expressed in terms of state variables through the same relations as in classical irreversible thermodynamics, with the difference that the state variables are now random fields accounting for the effect of fluctuations. Explicit expressions for the stochastic analog of entropy production and related quantities...

The realization that entanglement can affect macroscopic properties of bulk solid-state systems is a challenge in physics and Chemistry. Theoretical physicists often are considered the entanglement between nearest-neighbor (NN) spins and tried to find its characterizations in terms of macroscopic thermodynamics observables as magnetization and specific heat. Here, we focus on the entanglement b...

Knowledge of a protein's three-dimensional native structure is vital in determining its chemical properties and functionality. However, experimental methods to determine structure are very costly and time-consuming. Computational approaches such as folding simulations and structure prediction algorithms are quicker and cheaper but lack consistent accuracy. This currently restricts extensive com...

Computational de novo design of new drugs and materials requires rigorous and unbiased exploration of chemical compound space. However, large uncharted territories persist due to its size scaling combinatorially with molecular size. We report computed geometric, energetic, electronic, and thermodynamic properties for 134k stable small organic molecules made up of CHONF. These molecules correspo...

This contribution investigates Ln(III) complexes formed with a small ditopic ligand, L1, and their structural, thermodynamic and photophysical properties. The spectrophotometric and NMR titrations evidence the triangular assemblies [Ln(3)(L1-H)(3)](6+) at stoichiometric conditions and their properties are discussed in relation to L2-containing analogues. In addition, the dinuclear species, [Ln(...

The inhibition of calcite precipitation by natural organic material (NOM) in solutions seeded with calcite was investigated using a pH-stat system. Experiments were carried out using three NOMs with different physical/chemical properties. For each of the materials, inhibition was found to be more effective at lower carbonate/calcium ratios and lower pH values. The reduction in the precipitation...

Ligands binding to polymers regulate polymer functions by changing their physical and chemical properties. This ligand regulation plays a key role in many biological processes. We propose here a model to explain the mechanical, thermodynamic, and kinetic properties of the process of binding of small ligands to long biopolymers. These properties can now be measured at the single molecule level u...

Introduction Glycine having three polymorphs (α, β and γ) at ambient conditions differs in the arrangement of zwitterions in the hydrogen-bonding network and the physical and chemical properties. For insight into the differences in the relative thermodynamic stability of the glycine polymorphs, we apply a novel method of concurrent analysis of multi-temperature atomic displacement parameters (A...