Related papers: Site-Selective Dynamics of Azidolysozyme
We report a detailed first principles study on the structural, elastic, vibrational and thermodynamic properties of layered structure energetic alkali metal azides KN$_3$ and RbN$_3$. All the calculations were carried out by means of plane…
All-solid-state lithium batteries promise significant improvements in energy density and safety over traditional liquid electrolyte batteries. The Al-doped AlxLi7-3xLa3Zr2O12 (LLZO) solid-state electrolyte shows excellent potential given…
We present a portable, simple-to-operate, point-of-use analyte surface localization device. We take advantage of a set of hydrodynamic design features and components that achieve passive analyte localization by means of a single vacuum…
Barium zirconate BaZrO3 is one of few perovskites that is claimed to retain an average cubic structure down to 0K at ambient pressure, while being energetically very close to a tetragonal phase obtained by condensation of a soft phonon mode…
We propose a flexible Raman lattice system for alkaline-earth-like atoms to theoretically investigate localization behaviors in a quasi-periodic lattice with controllable non-Hermiticity. Our analysis demonstrates that critical phases and…
We propose a generic model of driven DNA under the influence of an oscillatory force of amplitude $F$ and frequency $\nu$ and show the existence of a dynamical transition for a chain of finite length. We find that the area of the hysteresis…
The structural properties of L-alanine amino acid in aqueous solution and in crystalline phase have been studied by means of density-functional electronic-structure and molecular dynamics simulations. The solvated zwitterionic structure of…
Using Monte Carlo simulations we investigate some new aspects of the phase diagram and the behavior of the diffusion coefficient in an associating lattice gas (ALG) model on different regions of the phase diagram. The ALG model combines a…
The lattice properties at low temperatures of two samples of NdFeAsO1-xFx (x=0.05 and 0.25) have been examined in order to investigate possible structural phase transition that may occur in the optimally doped superconducting sample with…
Spatial step edge fluctuations on a multi-component surface of Al/Si(111)-(root3 x root3) were measured via scanning tunneling microscopy over a temperature range of 720K-1070K, for step lengths of L = 65-160 nm. Even though the time scale…
Low-dimensional boundaries between phases and domains in organic thin films are important in charge transport and recombination. Here, fluctuations of interfacial boundaries in an organic thin film, acridine-9-carboxylic acid (ACA) on…
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are…
The interaction of water with $\alpha$-alumina (i.e. $\alpha$-Al$_{2}$O$_{3}$ surfaces is important in a variety of applications and a useful model for the interaction of water with environmentally abundant aluminosilicate phases. Despite…
Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz…
We used a hybrid fluorescence spectroscopic toolkit to monitor T4 Lysozyme (T4L) in action. By unraveling the kinetic and dynamic interplay of the conformational states, we sought to elucidate the dynamic structural biology of T4L. In…
We present a long-term overview of the atmospheric phase stability at the Atacama Large Millimeter/submillimeter Array (ALMA) site, using >5 years of data, that acts as the successor to the studies summarized two decades ago by Evans et al…
AlScN is a new wide bandgap, high-k, ferroelectric material for RF, memory, and power applications. Successful integration of high quality AlScN with GaN in epitaxial layer stacks depends strongly on the ability to control lattice…
While allostery is of paramount importance for protein signaling and regulation, the underlying dynamical process of allosteric communication is not well understood. PDZ3 domain represents a prime example of an allosteric single-domain…
In order to inquire the microscopic origin of observed multiple time scales in solvation dynamics we carry out several computer experiments. We perform atomistic molecular dynamics simulations on three protein-water systems namely,…
We present piezoresistance measurements in modulation doped AlAs quantum wells where the two-dimensional electron system occupies two conduction band valleys with elliptical Fermi contours. Our data demonstrate that, at low temperatures,…