相关论文: Investigating charge transfer dynamics at the nano…
Magnetic nanomaterials record information as fast as picoseconds in computer memories but retain it for millions of years in ancient rocks. This exceedingly broad range of times is covered by hopping over a potential energy barrier through…
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…
Metal-corroles are macrocycle organic molecules with numerous practical applications. In particular, copper corroles exhibit an interesting saddled geometry, which has attracted significant attention from theoreticians and experimentalists…
Kelvin probe force microscopy (KPFM) is a powerful tool for studying contact electrification, using an tiny tip to image voltages caused by transferred charge. It has been used in stationary studies focused on finding patterns (e.g.…
In this article, we report a theoretical analysis of a nanoelectromechanical shuttle based on a multiscale model that combines microscopic electronic structure data with macroscopic dynamics. The microscopic part utilizes a (static) density…
Modeling lepton-nucleus scattering with the accuracy required to extract neutrino-oscillation parameters from long- and short-baseline experiments necessitates retaining most quantum-mechanical effects. One such effect is the interference…
Understanding and controlling phase transitions is a fundamental part of physics and has been central to many technological revolutions, from steam engines to field-effect transistors. At present, there is strong interest in materials with…
Conductance switching has been reported in many molecular junction devices, but in most cases has not been convincingly explained. We investigate conductance switching in Pt/stearic acid monolayer/Ti devices using pressure-modulated…
Efficient and controlled charge transport in networks of semiconducting single-walled carbon nanotubes is the basis for their application in electronic devices, especially in field-effect transistors and thermoelectrics. The recent advances…
We present an electron tomography method that allows for the identification of hundreds of electrocatalyst nanoparticles with one-to-one correspondence before and after electrochemical aging. This method allows us to track, in…
Photochromic molecular structures constitute a unique platform for constructing molecular switches, sensors and memory devices. One of their most promising applications is as light-switchable electron acceptor or donor units. Here, we…
To better understand the capture process by a nanopore, we introduce an efficient Kinetic Monte Carlo (KMC) algorithm that can simulate long times and large system sizes by mapping the dynamic of a point-like particle in a 3D spherically…
Passive particle transport through narrow channels is well studied, while for active particle systems, it is not well understood. Here, we demonstrate the active control of the transport through a nanopore via mean-field analysis and…
Some of the main experimental observations related to the occurrence of exchange bias in magnetic systems are reviewed, focusing the attention on the peculiar phenomenology associated to nanoparticles with core/shell structure as compared…
We study the nucleon-nucleon interaction within a chiral constituent quark model which reproduces succesfully the baryon spectra. We calculate the 3S1 and 1S0 phase shifts by using the resonating group method. They clearly indicate the…
The nuclear spin, being much more isolated from the environment than its electronic counterpart, enables quantum experiments with prolonged coherence times and presents a gateway towards uncovering the intricate dynamics within an atom.…
In this work, charge transport (CT) properties of the p53 gene are numerically studied by the transfer matrix method, and using either single or double strand effective tight-binding models. A statistical analysis of the consequences of…
The stability, electronic and optical properties of single-walled carbon nanotubes (CNTs) and graphene noncovalently functionalized with free-base tetraphenylporphyrin (TPP) molecules is addressed by density functional theory calculations,…
We have studied the energetics, electronic structure, optical excitation, and electron relaxation of dinitromethane molecules (CH$_{2}$N$_{2}$O$_{4}$) adsorbed on semiconducting carbon nanotubes (CNTs) of chiral index (n,0) (n=7, 10, 13,…
Quantum coherence is highly involved in photochemical functioning of complex molecular systems. Co-existence and intermixing of electronic and/or vibrational coherences, while never unambiguously identified experimentally, has been proposed…