Related papers: Effects of Isotope Substitution on Local Heating a…
This work considers how the properties of hydrogen bonded complexes, D-H....A, are modified by the quantum motion of the shared proton. Using a simple two-diabatic state model Hamiltonian, the analysis of the symmetric case, where the donor…
Starting from IP-Glasma initial conditions, we investigate the effects of bulk pressure on thermal dilepton production at the Relativistic Heavy Ion Collider (RHIC) and the Large Hadron Collider (LHC) energies. Though results of the thermal…
The evolution of electron conductance in the presence of inelastic effects is studied as an atomic gold contact is formed evolving from a low-conductance regime (tunneling) to a high-conductance regime (contact). In order to characterize…
The isotope effect in the melting temperature of ice Ih has been studied by free energy calculations within the path integral formulation of statistical mechanics. Free energy differences between isotopes are related to the dependence of…
We study the isotope effect on the temperature of the proton order/disorder phase transition between ice XI and ice Ih, using the quasiharmonic approximation combined with \textit{ab initio} density functional theory calculations. We show…
We present first-principles calculations of the dI/dV characteristics of an H2 molecule sandwiched between Au and Pt electrodes in the presence of electron-phonon interactions. The conductance is found to decrease by a few percentage at…
The current-induced vibrational dynamics is a key factor determining the stability of molecular nanojunctions. Beyond conventional Joule heating, a different mechanism caused by nonconservative current-induced forces has been predicted for…
We calculated reaction rate constants including atom tunneling of the reaction of dihydrogen with the hydroxy radical down to a temperature of 50 K. Instanton theory and canonical variational theory with microcanonical optimized…
We report the influence on the superconducting critical temperature $T_c$ in doped SrTiO$_3$ of the substitution of the natural $^{16}$O atoms by the heavier isotope $^{18}$O. We observe that for a wide range of doping this substitution…
Negative differential resistance - a decrease in current with increasing bias voltage - is a counter-intuitive effect that is observed in various molecular junctions. Here, we present a novel mechanism that may be responsible for such an…
We investigate the effect of a temperature dependent viscosity on the onset of thermal convection in a horizontal layer of a binary fluid mixture that is heated from below. For an exponential temperature dependence of the viscosity, we find…
Particle-in-cell direct simulation Monte Carlo simulations reveal that ion-acoustic instabilities excited in presheaths can cause significant ion heating. Ion-acoustic instabilities are excited by the ion flow toward a sheath when the…
Relativistic heavy-ion collisions suggest that low momentum regions of the observed particle spectra are thermal and hydrodynamic, while medium-high momentum regions are non-thermal and perturbative. In this study, I construct a…
Atomic and single-molecule junctions represent the ultimate limit to the miniaturization of electrical circuits. They are also ideal platforms to test quantum transport theories that are required to describe charge and energy transfer in…
$Aims$: We revisit with new augmented accuracy the theoretical dynamics of basic isotope exchange reactions involved in the $^{12}$C/$^{13}$C, $^{16}$O/$^{18}$O, and $^{14}$N/$^{15}$N balance because these reactions have already been…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
Inelastic neutron scattering was performed for an iron-based superconductor LaFeAsO0.9D0.1, where most of D (deuterium) replaces oxygen, while a tiny amount goes into interstitial sites. By first-principle calculation, we characterize the…
We consider how the infrared intensity of an O-H stretch in a hydrogen bonded complex varies as the strength of the H-bond varies from weak to strong. We obtain trends for the fundamental and overtone transitions as a function of…
We briefly review the effects of selective solvation of ions in aqueous mixtures, where the ion densities and the composition fluctuations are strongly coupled. We then examine the surface tension \gamma of a liquid-liquid interface in the…
We present a theory of the isotope effect of the Curie temperature $T_{\rm c}$ in itinerant ferromagnets. The isotope effect in ferromagnets occurs via the electron-phonon vertex correction and the effective attractive interaction mediated…