相关论文: K-shell Core Electron Excitations in the Electroni…
Understanding how the electronic excitation of DNA changes in response to different high-energy particles is central to advancing ion beam cancer therapy. While protons have been the predominant ion of choice in beam cancer therapy, heavier…
The lack of molecular-level understanding for the electronic excitation response of DNA to charged particle radiation, such as high-energy protons, remains a fundamental scientific bottleneck in advancing proton and other ion beam cancer…
Accurately quantifying the energy loss rate of proton beams in liquid water is crucial for the precise application and improvement of proton therapy, whereas the slowing down of proton in water ices also plays an important role in…
Electronic stopping power in the \(\mathrm{keV/\AA}\) range is accurately calculated from first principles. The energy loss to electrons in self-irradiated nickel, a paradigmatic transition metal, using real-time time-dependent density…
Electron-hole excitation theory is used to unveil the role of nuclear quantum effects on the X-ray absorption spectral signatures of water, whose structure is computed via path-integral molecular dynamics with the MB-pol intermolecular…
Traditionally, it has been assumed that the stopping of a swift ion travelling through matter can be understood in terms of two essentially independent components, i.e. electronic vs. nuclear. Performing extensive Ehrenfest MD simulations…
Non-equilibrium energy dissipation in multi-shell swift-ion/matter systems remains a fundamental yet incompletely understood problem, with electronic stopping power $\mathcal{S}_\text{e}$ as a relevant observable for electronic friction.…
We present an ab initio study of core excitations of solid-state materials focussing on the role of electron-hole correlation. In the framework of an all-electron implementation of many-body perturbation theory into the exciting code, we…
Understanding the mechanisms of proton energy deposition in matter and subsequent damage formation is fundamental to radiation science. Here we exploit the picosecond (10^-12 s) resolution of laser-driven accelerators to track ultra-fast…
Emission from high-dipole moment molecules such as HCN allows determination of the density in molecular clouds, and is often considered to trace the "dense" gas available for star formation. We assess the importance of electron excitation…
The kinetic energy of H and O nuclei has been studied by path integral molecular dynamics simulations of ice Ih and water at ambient pressure. The simulations were performed by using the q-TIP4P/F model, a point charge empirical potential…
We present an ab initio study of the electronic stopping power of protons in copper over a wide range of proton velocities $v = 0.02-10~\mathrm{a.u.}$ where we take into account non-linear effects. Time-dependent density functional theory…
Accurately predicting the electronic energy deposition of ions in materials is an important challenge in both fundamental and applied research. While employing ab initio simulations to investigate electronic stopping of ions in matter holds…
A model of the non-concentric spherical core-shell quantum dot under the influence of an externally applied electric field was proposed. It was established that the energy spectrum of both the electron and the hole depends on the intensity…
Nuclear quantum effects of protons on electronic excitations in hydrogen-bonded organic materials remains underexplored. In theoretical studies, modeling excitons in these extended systems is particularly difficult because they tend to have…
Water is often viewed as a collection of monomers interacting electrostatically with each other. We compare the water proton momentum distributions from recent neutron scattering data with those calculated from two electronic structure…
In this work, we investigate the relative importance of electronic and phononic energy dissipation during the molecular adsorption of CO on Cu(110). Initial sticking probabilities as a function of impact energy for CO impinging at normal…
The photophysics and photochemistry associated with irradiating UV light in liquid water is central to numerous physical, chemical and biological processes. One of the key events involved in this process is the generation of the hydrated…
The universal scaling behavior for the electron-impact excitation cross sections of the $2s$ states of hydrogen- and helium-like multicharged ions is deduced. The study is performed within the framework of non-relativistic perturbation…
We present the first set of rate coefficients for the rotational excitation of the 7 lowest levels of hydrogen fluoride (HF) induced by collision with water molecules, the dominant collider in cometary comas, in the 5-150 K temperature…