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Tailoring solid surfaces attracts a number of technological and scientific interest with numerous applications. One method to modify a solid surface is via the formation of a molecular film. The adsorbed molecules assemble spontaneously (self assemble) for ...
We consider the Langevin dynamics of a many-body system of interacting particles in d dimensions, in a very general setting suitable to model several out-of-equilibrium situations, such as liquid and glass rheology, active self-propelled particles, and gla ...
Principles for determining uptake kinetics and bioconcentration factors for nanoparticles and test organisms have only been cursorily explored. Here we report the derivation of bioconcentration factors (BCFs) and the role of surface functionalization in th ...
The stabilities and speciation of the halamines in water are difficult to characterize experimentally. We provide theoretical estimates of aqueous standard free energies of formation for inorganic chloramines, bromamines, and bromochloramines, based on hig ...
Semiconductor photocorrosion is a major challenge for the stability of photoelectrochemical water splitting devices. Usually, photocorrosion is studied on the basis of thermodynamic aspects, comparing the redox potentials of water to the self-decomposition ...
A transient thermal regime is achieved in glassy GeTe4 by first-principles molecular dynamics following the recently proposed ''approach-to-equilibrium'' methodology. The temporal and spatial evolution of the temperature do comply with the time-dependent s ...
As an extension of the isotropic setting presented in the companion paper Agoritsas et al (2019 J. Phys. A: Math. Theor. 52 144002), we consider the Langevin dynamics of a many-body system of pairwise interacting particles in d dimensions, submitted to an ...
Mechanical equilibrium states of cellular matter are overwhelmingly metastable and separated from each other by topology changes. Using theory and simulations, it is shown that for a wide class of energy functionals in 2D, including those describing tissue ...
This paper deals with adhesive frictionless normal contact between one elastic flat solid and one stiff solid with rough surface. After computation of the equilibrium solution of the energy minimization principle and respecting the contact constraints, we ...
N-formylation of amines with CO2 and hydrosilane reducing agents proceeds via fast and complex chemical equilibria, which hinder easy analysis of the reaction pathways. In situ reaction monitoring and kinetic studies reveal that three proposed pathways, vi ...