相关论文: Boosting current-induced molecular dynamics with m…

The quest for efficient and robust deep learning models for molecular systems representation is increasingly critical in scientific exploration. The advent of message passing neural networks has marked a transformative era in graph-based…

Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…

We investigate electronic transport through two types of conjugated molecules. Mechanically controlled break-junctions are used to couple thiol endgroups of single molecules to two gold electrodes. Current-voltage characteristics (IVs) of…

Vibrationally inelastic electron transport through a flexible molecular junction is investigated. The study is based on a mechanistic model for a biphenyl molecule between two metal electrodes. Employing methods from electron-molecule…

The effect of vibrational motion on resonant charge transport through single molecule junctions is investigated. The study is based on a combination of first-principles electronic structure calculations to characterize the system and…

We propose a mechanism which allows one to control the transmission of single electrons through a molecular junction. The principle utilizes the emergence of transmission sidebands when molecular vibrational modes are coupled to the…

We explore heat transfer in molecular junctions between two leads in the absence of a finite net thermal bias. The application of an unbiased, time-periodic temperature modulation of the leads entails a dynamical breaking of reflection…

Graphene electrodes are promising candidates to improve reproducibility and stability in molecular electronics through new electrode-molecule anchoring strategies. Here we report sequential electron transport in few-layer graphene…

Molecular electronics is a fascinating area of research with the ability to tune device properties by a chemical tailoring of organic molecules. However, molecular electronics devices often suffer from dispersion and lack of reproducibility…

We experimentally investigate the electronic transport properties of a three-terminal graphene Josephson junction. We find that self-heating effects strongly influence the behaviour of this multiterminal Josephson junction (MTJJ) system. We…

An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…

We extend the ab initio molecular dynamics (AIMD) method based on density functional theory to the nonequilibrium situation where an electronic current is present in the electronic system. The dynamics is treated using the semi-classical…

Monolayer and multilayer graphene are promising materials for applications such as electronic devices, sensors, energy generation and storage, and medicine. In order to perform large-scale atomistic simulations of the mechanical and thermal…

The stability of molecular junctions under transport is of the utmost importance for the field of molecular electronics. This question is often addressed within the paradigm of current-induced heating of nuclear degrees of freedom or…

We examine theoretically coherent electron transport through the single-molecule magnet Mn$_{12}$, bridged between Au(111) electrodes, using the non-equilibrium Green's function method and the density-functional theory. We analyze the…

We present the coupling of two frameworks -- the pseudo-open boundary simulation method known as constant potential Molecular Dynamics simulations (C$\mu$MD), combined with QMMD calculations -- to describe the properties of graphene…

Charge transport through molecular junctions is often described either as a purely coherent or a purely classical phenomenon, and described using the Landauer-B\"uttiker formalism or Marcus theory, respectively. Using a generalised quantum…

Graphene is one of the most researched two dimensional (2D) material due to its unique combination of mechanical, thermal and electrical properties. Special 2D structure of graphene enables it to exhibit a wide range of peculiar material…

We present a concurrent Monte Carlo (MC) - molecular dynamics (MD) approach to modeling of matter response to excitation of its electronic system. The two methods are combined on-the-fly at each time step in one code, TREKIS-4. The MC model…

Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…