Related papers: Differences in Solution Behavior among Four Semico…
In $e$-beam evaporated amorphous silicon ($a$-Si), the densities of two-level systems (TLS), $n_{0}$ and $\overline{P}$, determined from specific heat $C$ and internal friction $Q^{-1}$ measurements, respectively, have been shown to vary by…
Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent…
Softer means stickier for solid adhesives, because material compliance facilitates close contact between non-conformal surfaces. Recent discoveries have revealed that soft materials can exhibit a rich array of new physics arising from…
While all the information required for the folding of a protein is contained in its amino acid sequence, one has not yet learned how to extract this information to predict the three--dimensional, biologically active, native conformation of…
Deviations from Fermi liquid behavior are well documented in the normal state of the cuprate superconductors, and some of these differences are possibly related to pre-formed pairs appearing at temperatures above T_c. In order to test these…
Liquids under confinement differ in behavior from their bulk counterparts and can acquire properties that are specific to the confined phase and linked to the nature and structure of the host matrix. While confined liquid water is not a new…
The folding of the cholesterol trapping apolipoprotein A1 in aqueous solution at increasing ionic strength is studied using atomically detailed molecular dynamics simulations. We calculate various structural properties to characterize the…
Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials with associated basis sets (HWECP's) for gallium and arsenic have been used to investigate the…
A systematic and detailed investigation of the finite-temperature behavior of small sodium clusters, Na_n, in the size range of n= 8 to 50 are carried out. The simulations are performed using density-functional molecular-dynamics with…
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are presented, both within the HNC approximation.…
We explain the physical basis of a model for small globular proteins with water interactions. The water is supposed to access the protein interior in an "all-or-none" manner during the unfolding of the protein chain. As a consequence of…
In contrast to extensively studied defects in traditional materials, we report here for the first time a systematic investigation of the formation mechanism of intrinsic defects in self-assembled peptide nanostructures. The Monte Carlo…
Urea denatures proteins due to its strong tendency to dehydrate the first solvation shell via urea-residue preferential binding. However, even after extensive experimental and computational investigations, the influence of urea on the…
Protein-protein interactions (PPI) differ when measured in test tubes and cells due to the complexity of the intracellular environment. Free amino acids (AAs) and their derivatives constitute a significant fraction of the intracellular…
An open question is whether the liquid and glassy phases of water are thermodynamically distinct or continuous. Here we address this question using molecular dynamics simulations in comparison with neutron scattering experiments to study…
One of the standard generalized-gradient approximations (GGAs) in use in modern electronic-structure theory, PBE, and a recently proposed modification designed specifically for solids, PBEsol, are identified as particular members of a…
Microgels are soft colloids that, in virtue of their polymeric nature, can react to external stimuli such as temperature or pH by changing their size. The resulting swelling/deswelling transition can be exploited in fundamental research as…
We find that hexagonal structures forming in semiconductor resonators can range from coherent patterns to arrangements of loosely bound spatial solitons, which can be individually switched. Such incoherent arrangements are stabilized by…
Since the initial report of the potential occurrence of room-temperature superconductivity under normal pressure [arXiv: 2307.12008], there has been significant interest in the field of condensed matter physics regarding Cu-doped Apatite…
We perform molecular dynamics simulations of 512 water-like molecules that interact via the TIP5P potential and are confined between two smooth hydrophobic plates that are separated by 1.10 nm. We find that the anomalous thermodynamic…