相关论文: Three Dimensional Activity Volcano Plot under Exte…

The origin of enhanced reactivity in aqueous microdroplets remains debated, with interfacial electric fields (IEFs) often invoked as catalytic drivers. Here, we provide a quantum-mechanical, spatially resolved characterization of the…

In this work, we provide a computational methodological framework using the single-atom systems as an example material class for ammonia synthesis that is robust towards parameter selection. Applying this to Pt$_1$/g-C$_3$N$_4$,…

We discuss the conditions for an effective field theory (EFT) to give an adequate low-energy description of an underlying physics beyond the Standard Model (SM). Starting from the EFT where the SM is extended by dimension-6 operators,…

In this perspective, the chemical physics of biological electron transfer are considered in relation to artificial electrocatalyst development. Nature's ability to access a wide range of chemical reactivities through a narrow set of…

Electrical conductivity is of fundamental importance in electric arc furnaces (EAF) and the interaction of this phenomenon with the process slag results in energy losses and low optimization. As mathematical modeling helps in understanding…

Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…

The crystalline electric field (CEF) energy level scheme of the heavy fermion superconductor CeCoIn_5 has been determined by means of inelastic neutron scattering (INS). Peaks observed in the INS spectra at 8 meV and 27 meV with incident…

The electric double layer (EDL) governs electrocatalysis, energy conversion, and storage, yet its atomic structure, capacitance, and reactivity remain elusive. Here we introduce a machine learning interatomic potential framework that…

Given a chemical reaction going from reactant (R) to the product (P) on a potential energy surface (PES) and a collective variable (CV) that discriminates between R and P, one can define a free-energy profile (FEP) as the logarithm of the…

This work details the development of a three-dimensional (3D) electric field model for the LUX detector. The detector took data during two periods of searching for weakly interacting massive particle (WIMP) searches. After the first period…

In this paper, we present a study on how to develop an efficient multiscale simulation strategy for the dynamics of chemically active systems on low-dimensional supports. Such reactions are encountered in a wide variety of situations,…

We explore possibilities for control of magnons in two-dimensional heterostructures by an external electric field acting across a dielectric barrier. By performing ab-initio calculations for a Fe monolayer and a Fe bilayer, both suspended…

Near-critical behavior of the free surface of an ideally conducting liquid in an external electric field is considered. Based on an analysis of three-wave processes using the method of integral estimations, sufficient criteria for hard…

The differential capacitance comprises the most relevant thermodynamic information about an electrochemical system. Classical approaches to describe electrochemical capacitance have difficulties to combine the treatment of the ionic…

The electrocaloric effect (ECE) in BaTiO3 is simulated using two different first-principles based effective Hamiltonian molecular dynamics methods. The calculations are performed for a wide range of temperatures (30--900 K) and external…

We introduce EChemDID, a model to describe electrochemical driving force in reactive molecular dynamics simulations. The method describes the equilibration of external electrochemical potentials (voltage) within metallic structures and…

In this study, we introduce a training protocol for developing machine learning force fields (MLFFs), capable of accurately determining energy barriers in catalytic reaction pathways. The protocol is validated on the extensively explored…

The theoretical model of a volcano-type size dependence of extraordinary catalytic activity of gold nanoparticles in CO oxidation is proposed based on the electronic theory of catalysis, the jellium model of metal clusters and the d-band…

Effective Field Theory (EFT) provides a powerful framework that exploits a separation of scales in physical systems to perform systematically improvable, model-independent calculations. Particularly interesting are few-body systems with…

As shown in our previous studies, geometrical field grading techniques such as stacked and protruding substrate designs cannot well mitigate high electric stress issue within power electronics modules. However, it was shown that a…