相关论文: Predicting the chemical stability of monatomic cha…

We report a technique which allows self-assembly of conducting nanoparticles into long continuous chains. Transport properties of such chains have been studied at low temperatures. At low bias voltages, the charges are pinned and the chain…

In this report, an analytic model to predict phase transitions of confined fluids in nano systems is presented and it is used to predict the behavior of the confined fluid in nanotubes and nanoslits. In our approach besides including a…

We demonstrate the measurement and manipulation of the temperature of cold CO molecules in a microchip environment. Through the use of time-resolved spatial imaging, we are able to observe the phase-space distribution of the molecules, and…

The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a…

There is accumulating evidence for the presence of complex molecules, including carbon-bearing and organic molecules, in the interstellar medium. Much of this evidence comes to us from studies of chemical composition, photo- and…

The extent to which a temperature can be appropriately assigned to a small quantum system, as an internal property but not as a property of any large environment, is still an open problem. In this paper, a method is proposed for solving…

While the zero-temperature properties of harmonically trapped cold few-atom systems have been discussed fairly extensively over the past decade, much less is known about the finite-temperature properties. Working in the canonical ensemble,…

A novel algorithm has been proposed for simulating thermal decomposition of atomic clusters at such low temperatures that the corresponding lifetimes are macroscopic and, hence, standard molecular dynamics algorithms are inapplicable. The…

The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…

Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…

We investigate nonradiative emission and absorption rates of two-level quantum emitters embedded in a metal at low temperatures. We obtain the expressions for both nonradiative transition rates and identify a unique, experimentally…

In cold atomic systems, fast and high-resolution microscopy of individual atoms is crucial, since it can provide direct information on the dynamics and correlations of the system. Here, we demonstrate nanosecond-scale two-dimensional…

Fluids under nanoscale confinement differ -- and often dramatically -- from their bulk counterparts. A notorious feature of nanoconfined fluids is their inhomogeneous density profile along the confining dimension, which plays a key role in…

We present a model for the motion of an average atom in a liquid or supercooled liquid state and apply it to calculations of the velocity autocorrelation function $Z(t)$ and diffusion coefficient $D$. The model trajectory consists of…

The interaction of carbon monoxide molecules with atomic-scale platinum nanojunctions is investigated by low temperature mechanically controllable break junction experiments. Combining plateaus' length analysis, two dimensional…

The low-temperature quasi-universal behavior of amorphous solids has been attributed to the existence of spatially-localized tunneling defects found in the low-energy regions of the potential energy landscape. Computational models of…

Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…

The possibility of metallic hydrogen was first mooted by Wigner and Huntington in 1935. Here it is show that the calculations from that paper are in remarkably good agreement with modern density functional theory results. The possibility…

My means of extensive Monte Carlo simulations the mean radius of gyration and the end-to-end distance are calculated for a single chain in a solvent over a broad range of volume fractions, pressures and temperatures. Our results indicate…

Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…