Related papers: Predicting the chemical stability of monatomic cha…
The theory of statistical-mechanical lattice-gas modeling of adsorption is reviewed and shown to be applicable to a range of electrochemical problems dominated by effective, lateral adsorbate--adsorbate interactions. A general strategy for…
Cold gas clouds embedded in a hot, turbulent medium are expected to be short-lived due to disruptive hydrodynamic instabilities. However, radiative cooling might allow such clouds to survive and grow. We present 3D \texttt{Athena++}…
Atomic sensors employing cold-atom technology enable unprecedented accuracy and resolution for next generation atomic clocks, magnetometers, gravimeters, and gyroscopes. To date, however, the size and complexity of cold atom systems have…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
The increasingly large number of complex organic molecules detected in the interstellar medium necessitates robust kinetic models that can be relied upon for investigating the involved chemical processes. Such models require rate constants…
The zero-temperature transmission rate spectrum of a double-chain tight-binding model for real DNA is calculated. It is shown that a band of extended-like states exists only for finite chain length with strong inter-chain coupling. While…
Predictions of astrochemical models depend strongly on the reaction rate coefficients used in the simulations. We reviewed a number of key reactions for the chemistry of nitrogen-bearing species in the dense interstellar medium and proposed…
Recently, machine learning has emerged as an alternative, powerful approach for predicting quantum-mechanical properties of molecules and solids. Here, using kernel ridge regression and atomic fingerprints representing local environments of…
Solid O2 has been proposed as a possible reservoir for oxygen in dense clouds through freeze-out processes. The aim of this work is to characterize quantitatively the physical processes that are involved in the desorption kinetics of CO-O2…
This paper concerns the long-term behavior of population systems, and in particular of chemical reaction systems, modeled by deterministic mass-action kinetics. We approach two important open problems in the field of Chemical Reaction…
Atoms trapped in the evanescent field around a nanofiber experience strong coupling to the light guided in the fiber mode. However, due to the intrinsically strong positional dependence of the coupling, thermal motion of the ensemble limits…
We demonstrate a novel atom chip trapping system that allows the placement and high-resolution imaging of ultracold atoms within microns from any <100 um-thin, UHV-compatible material, while also allowing sample exchange with minimal…
In order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into the influence of preparation conditions on the dot physical…
We investigate the lifetimes of complexes formed in ultracold molecule collisions. Employing both transition-state-theory and an optical model approach we examine processes that can extend the lifetime of complexes beyond that predicted by…
Fire protection mainly takes place through physical or chemical pathways or both of them. The thermal diffusivity is one of the basic thermophysical properties which can connect the chemical structure. It is well-known in the literature…
We give a new explanation for why some biological systems can stay quantum coherent for long times at room temperatures, one of the fundamental puzzles of quantum biology. We show that systems with the right level of complexity between…
A multiphysics modeling approach for heat conduction in metal hydride powders is presented, including particle shape distribution, size distribution, granular packing structure, and effective thermal conductivity. A statistical geometric…
A method is proposed for determining the temperature of hot electrons in a metallic nanoparticle embedded in a dielectric matrix under ultrashort laser pulses irradiation. The amplitude and power of the longitudinal spherical acoustic…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…