相关论文: Sequential Flipping: A Donor-Acceptor Exchange Mec…
Long distance excitation energy transfer between a donor and an acceptor embedded in a polymer chain is usually assumed to occur via the Forster mechanism which predicts a 1/R^6 distance dependence of the transfer rate, where R is the…
The Alchemical Transfer Method (ATM) is herein validated against the relative binding free energies of a diverse set of protein-ligand complexes. We employed a streamlined setup workflow, a bespoke force field, and the AToM-OpenMM software…
Here we investigate whether well-known DFT-GGA errors in predicting the chemisorption energy ($E_{\rm chem}$) of CO on transition metal surfaces manifest in analogous NO chemisorption systems. To verify the occurrence of DFT-GGA…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
The complex configurations of dynamic friction patterns-regarding real time contact areas- are transformed into appropriate networks. With this transformation of a system to network space, many properties can be inferred about the structure…
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…
The Perception-Distortion tradeoff (PD-tradeoff) theory suggests that face restoration algorithms must balance perceptual quality and fidelity. To achieve minimal distortion while maintaining perfect perceptual quality, Posterior-Mean…
We study the desorption mechanism of hydrogen isotopes from graphene surface using first-principles calculations, with focus on the effects of quantum tunneling. At low temperatures, quantum tunneling plays a dominant role in the desorption…
Ultrafast optical switching of materials properties is of great relevance both for future technological applications as well as gaining fundamental physical insights to microscopic couplings and nonequilibrium phenomena. Transition-metal…
Hydrogen bonding is essential in electron transfer processes at water-electrode interfaces. We study the impact of the H-bonding of water as a solvent molecule on real-time electron transfer dynamics across a Cs+-Cu(111) ion-metal interface…
Electron transport in clean 2D systems with weak electron-phonon (e-ph) coupling can transition from an Ohmic to a ballistic or a hydrodynamic regime. The ballistic regime occurs when electron-electron (e-e) scattering is weak whereas the…
This paper develops a new analytical model to estimate real-time variations in grid frequency and voltages resulting from dynamic network reconfiguration (DNR). In the proposed model, switching operations are considered as discrete…
Technological advances in femtosecond laser sources call for the development of increasingly refined characterization tools implying to enrich the existing panel of operable nonlinear interactions. The present paper describes a novel…
We study lipid translocation ("flip-flop") between the leaflets of a planar lipid bilayer with transition path sampling (TPS). Rare flip-flops compete with biological machineries that actively establish asymmetric lipid compositions.…
Diffusion barriers for a cluster of three water molecules on Pd(111) have been estimated from ab-initio Density Functional Theory. A model for the diffusion of the trimer based in rotations yields a simple explanation of why the cluster can…
We study the breakdown of the Stokes-Einstein (SE) and Debye-Stokes-Einstein (DSE) relations for translational and rotational motion in a prototypical model of a network-forming liquid, the ST2 model of water. We find that the emergence of…
Hydrogen-related fracture in body-centered cubic Fe and ferritic steels often appears as transgranular quasi-cleavage rather than purely intergranular failure, especially at low to moderate hydrogen contents. Fractography has suggested that…
This paper provides an in-depth analysis on how different aspects of the dynamic operating envelope (DOE) formulation impact the computation and allocation of network capacity. We show that the envelopes are significantly affected by the…
This paper investigates simultaneous wireless information and power transfer (SWIPT) in energy harvesting (EH) relay systems. Unlike existing SWIPT schemes requiring the channel state information (CSI) for coherent information delivery, we…