相关论文: Boosting current-induced molecular dynamics with m…
The thermoelectric properties of a molecular junction model, appropriate for large molecules such as fullerenes, are studied within a non-equilibrium adiabatic approach in the linear regime at room temperature. A self-consistent calculation…
Single-molecule break junction measurements deliver a huge number of conductance vs.\ electrode separation traces. Along such measurements the target molecules may bind to the electrodes in different geometries, and the evolution and…
Atomic-scale junctions are a powerful tool to study quantum transport, and are frequently examined through the mechanically controllable break junction technique (MCBJ). The junction-to-junction variation of atomic configurations often…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
Particle dynamics in the electron current layer in collisionless magnetic reconnection is investigated by using a particle-in-cell simulation. Electron motion and velocity distribution functions are studied by tracking self-consistent…
Flash Joule heating (FJH) is a far-from-equilibrium (FFE) processing method for converting low-value carbon-based materials to flash graphene (FG). Despite its promise in scalability and performance, attempts to explore the reaction…
Nonequilibrium molecular dynamics simulations is used to study the motion of a C60 molecule on a graphene sheet subjected to a temperature gradient. The C60 molecule is actuated and moves along the system while it just randomly dances along…
Recent advances in nanofluidics have enabled the confinement of water down to a single molecular layer. Such monolayer electrolytes show promise in achieving bio-inspired functionalities through molecular control of ion transport. However,…
Superparamagnetic tunnel junctions (SMTJs) have emerged as a competitive, realistic nanotechnology to support novel forms of stochastic computation in CMOS-compatible platforms. One of their applications is to generate random bitstreams…
Heat transfer in liquids is a very challenging problem as it combines the competing effect of high frequency oscillations, which dominate liquid heat capacity, and diffusive motion, which enables transport macroscopic flow. This issue is…
Machine learning interatomic potentials (MLIPs) are revolutionizing the field of molecular dynamics (MD) simulations. Recent MLIPs have tended towards more complex architectures trained on larger datasets. The resulting increase in…
Magnetic tunnel junctions (MTJs) have attracted strong research interest within the last decades due to their potential use as nonvolatile memory such as MRAM as well as for magnetic logic applications. Half-metallic magnets (HMMs) have…
Single-molecule junctions - nanoscale systems where a molecule is connected to metallic electrodes - offer a unique platform for studying charge, spin and energy transport in non-equilibrium many-body quantum systems, with few parallels in…
Conventional computing paradigm struggles to fulfill the rapidly growing demands from emerging applications, especially those for machine intelligence, because much of the power and energy is consumed by constant data transfers between…
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method…
We present an application of our new theoretical formulation of quantum dynamics, moment propagation theory (MPT) (Boyer et al., J. Chem. Phys. 160, 064113 (2024)), for employing machine-learning techniques to simulate the quantum dynamics…
Coarse-grained (CG) molecular dynamics (MD) simulations can simulate large molecular complexes over extended timescales by reducing degrees of freedom. A critical step in CG modeling is the selection of the CG mapping algorithm, which…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
With an eye towards next-generation, smart, micro/nanofluidic devices, capable of responding to external stimuli or changes in environment, we demonstrate a means to achieve dynamic control of the spatio-temporal properties of the electric…
Recent advances in scanning transmission electron microscopy (STEM) allow to observe solid-state transformations and reactions in materials induced by thermal stimulus or electron beam on the atomic level. However, despite the rate at which…