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Quantum thermal bath (QTB) simulations reproduce statistical nuclear quantum effects via a Langevin equation with a colored random force. Although this approach has proven efficient for a variety of chemical and condensed-matter problems, the QTB, as many ...
We report zero-coverage reaction probabilities (S-0) for HCl dissociative adsorption on Au(111) obtained by the seeded molecular beam hot-nozzle method. For measurements at normal incidence with mean translational energies ranging from 0.94 to 2.56 eV (noz ...
Liquid phase exfoliation is a commonly used method to produce 2D nanosheets from a range of layered crystals. However, such nanosheets display broad size and thickness distributions and correlations between area and thickness, issues that limit nanosheet a ...
The flying ice cube effect is a molecular dynamics simulation artifact in which the use of velocity rescaling thermostats sometimes causes violation of the equipartition theorem, affecting both structural and dynamic properties. The reason for this artifac ...
We investigate how spectral properties of a measure-preserving system (X, B, mu, T) are reflected in the multiple ergodic averages arising from that system. For certain sequences a :N -> N, we provide natural conditions on the spectrum sigma (T) such that, ...
High-temperature latent heat thermal energy storage systems offer compact storage solutions, benefiting from the large latent heat of phase change materials. Common challenges in their design process are the low thermal conductivity of the phase change mat ...
Analytical ultracentrifugation (AUC) is a first principles based method to determine absolute sedimentation coefficients and buoyant molar masses of macromolecules and their complexes, reporting on their size and shape in free solution. The purpose of this ...
We present here the design of a linear octupole ion trap, suitable for collisional cryogenic cooling and spectroscopy of large ions. The performance of this trap has been assessed using ultraviolet (UV) photofragmentation spectroscopy of protonated dipepti ...
The tetragonal form of ZrO2 is used in a wide range of technologies. In this study, we systematically explore the effect of strain on the relative stability of symmetrically equivalent tetragonal variants of ZrO2 using first-principles density functional t ...
Enkephalins are efficient pain-relief drugs that bind to transmembrane opioid receptors. One key structural param- eter that governs the pharmacological activity of these opioid peptides and is typically determined from condensed-phase structures is the di ...
