相关论文: Sequential Flipping: A Donor-Acceptor Exchange Mec…
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…
Phase-transforming ferroelectric materials are widely used in energy harvesting and conversion devices. However, the functionality of these devices is significantly impeded by electrical leakage at high temperatures. In this study, we…
Water's phase diagram remains one of the most intricate and challenging benchmarks in molecular modeling. In this study, we compute the phase diagram of water using an Atomic Cluster Expansion (ACE) potential trained on density-functional…
Water oxidation of photosynthesis at the oxygen evolving complex (OEC) is driven by the polarization field induced by the photoelectric hole. By highlighting the role of the polarization field in reshaping the spin and orbit potentials, we…
The population transfer dynamics of model donor-bridge-acceptor systems is studied by comparing a recently developed polaron-transformed quantum master equation (PQME) with the well-known Redfield and Forster theories of quantum transport.…
DNA and RNA are generally regarded as central molecules in molecular biology. Recent advancements in the field of DNA/RNA nanotechnology successfully used DNA/RNA as programmable molecules to construct molecular machines and nanostructures…
Recent experiments on donor-based spin qubits in silicon have leveraged the exchange interaction between electrons bound to separate donor nuclei to perform two-qubit operations. A consistently observed yet unexplained phenomenon in such…
The demand for low power processing is increasing due to mobile and portable devices. In a processor unit, an adder is an important building block since it is used in Floating Point Units (FPU) and Arithmetic Logic Units (ALU). Also,…
Following the calculation of optimal energy transfer in thermal environment in our first paper (Wu et al., New J. Phys., 2010, 12, 105012), full quantum dynamics and leading-order `classical' hopping kinetics are compared in the seven-site…
Singlet fission (SF) is a very significant photophysical phenomenon and possesses potential applications. In this work, we try to give the rather detailed theoretical investigation of the SF process in the stacked polyacene dimer by…
Electron transfer (ET) in molecular donor-acceptor dye systems is crucial for charge transport in organic semiconductors. Classically, ET rates should decrease with increasing donor-acceptor distance while the microscopic mechanism is more…
The interactions between acceptors in semiconductors are often treated in qualitatively the same manner as those between donors. Acceptor wave functions are taken to be approximately hydrogenic and the standard hydrogen molecule…
We review recent results of molecular dynamics simulations of two models of liquid water, the extended simple point charge (SPC/E) and the Mahoney-Jorgensen transferable intermolecular potential with five points (TIP5P), which is closer to…
Machine learning (ML) models trained to detect physical-layer threats on one optical fiber system often fail catastrophically when applied to a different system, due to variations in operating wavelength, fiber properties, and network…
A first-order percolation transition, called explosive percolation, was recently discovered in evolution networks with random edge selection under a certain restriction. However, the network percolation with more realistic evolution…
This paper considers a Fluid Antenna (FA) system comprising a single-antenna transmitter that communicates with a receiver equipped with an FA array with $N$ ports. The transmitter is assumed to deploy any of the modulation schemes:…
Donors in silicon, conceptually described as hydrogen atom analogues in a semiconductor environment, have become a key ingredient of many "More-than-Moore" proposals such as quantum information processing [1-5] and single-dopant electronics…
Separating shared and independent features is crucial for multi-phase contrast-enhanced (CE) MRI synthesis. However, existing methods use deep autoencoder generators with low parameter efficiency and lack interpretable training strategies.…
This paper considers reliable data transfer in a high-speed network (HSN) in which the per-connection capacity is very large. We focus on sliding window protocols employing selective repeat for reliable data transfer and study two…
Water diffusion across the surfaces of materials is of importance to disparate processes such as water purification, ice formation, and more. Despite reports of rapid water diffusion on surfaces the molecular-level details of such processes…