相关论文: An electro-chemo-mechanical framework for predicti…

Data analysis that uses the output of topological data analysis as input for machine learning algorithms has been the subject of extensive research. This approach offers a means of capturing the global structure of data. Persistent homology…

Electrochemical interfaces are crucial in catalysis, energy storage, and corrosion, where their stability and reactivity depend on complex interactions between the electrode, adsorbates, and electrolyte. Predicting stable surface structures…

Our conventional understanding of optical responses in metals has been based on the Drude theory. In recent years, however, it has become possible to prepare ultrapure metallic samples where the electron-electron scattering becomes the most…

A new method, based on simulated annealing technique and aimed at the inverse problem in the analysis of intergalactic or interstellar complex spectra of hydrogen and metal lines, is outlined. We consider the process of line formation in…

Aims. The goal of this work is to devise a description of the enrichment process in large-scale structure that explains the available observations and makes predictions for future measurements. Methods. We took a spartan approach to this…

The targeted and efficient CO2 reduction remains an appealing option to capture CO2 from the atmosphere and transform it into value-added chemicals. The formation of methylene and subsequent dimerization to ethylene is one possible step in…

In this paper we study theoretically the process of electron capture between one-optical-electron atoms (e.g. hydrogenlike or alkali atoms) and ions at low-to-medium impact velocities ($v/v_e \approx 1$) working on a modification of an…

We investigate active electrolytes within the mean-field level of description. The focus is on how the double-layer structure of passive, thermalized charges is affected by active dynamics of all constituting ions. One feature of active…

Electron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for electron density based on either an atom-centered basis or a…

In this paper we present an approach for the generalization of adsorption of light gases in porous materials. This new theory goes beyond the Langmuir and BET theories, which are the standard approaches that have limited application to…

We develop a mathematical formalism that allows to study decoherence with a great level generality, so as to make it appear as a geometrical phenomenon between reservoirs of dimensions. It enables us to give quantitative estimates of the…

Recent experimental results about the formation of molecular hydrogen on astrophysically relevant surfaces under conditions close to those encountered in the interstellar medium are analyzed using rate equations. The parameters of the rate…

We investigate the influence of hydrogen on the electronic structure of a binary transition metallic glass of V$_{80}$Zr$_{20}$. We examine the hybridization between the hydrogen and metal atoms with the aid of hard x-ray photoelectron…

We present a simple closed expression for determining the condition for Coherent Perfect Absorption derived through electromagnetic wave treatment and interface boundary conditions. Apart from providing physical insight this expression can…

A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes…

In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…

Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HIOSs). Despite many recent advances in precise experimental…

As a result of the wide span of uncertainties and input variables considered in recent peer-reviewed studies on hydrogen supply chains, consensus and generalized insight are hard to derive. This work presents a meta-analysis model, building…

We present a theoretical study of the phase diagram and the structure of a fluid adsorbed in high-porosity aerogels by means of an integral-equation approach combined with the replica formalism. To simulate a realistic gel environment, we…

The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…