相关论文: Visual Analysis of Electronic Densities and Transi…
We introduce the particle-hole map (PHM), a visualization tool to analyze electronic excitations in molecules in the time or frequency domain, to be used in conjunction with time-dependent density-functional theory (TDDFT) or other ab…
Making use of a droplet-epitaxial technique, we realize nanometer-sized quantum ring complexes, consisting of a well-defined inner ring and an outer ring. Electronic structure inherent in the unique quantum system is analyzed using a…
The electron-photon interaction in 2D materials obeys the rule of electron valley-photon polarization correspondence. At the quantum level, such correspondence can be utilized to entangle valleys and polarizations and attain the transfer of…
Beyond the dielectric continuum description initiated by Marcus theory, the nowadays standard theoretical approach to study electron transfer (ET) reactions in solution or at interfaces is to use classical force field or ab initio Molecular…
The variation with energy of the total cross section for elastic electron scattering from atoms of several elements is caused primarily by shape resonances corresponding to the formation of temporary negative ions. It is shown that such…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
To determine the electron heat flux density on macroscopic scales, the most widely used approach is to solve a diffusion equation through a multi-group technique. This method is however restricted to transport induced by temperature…
We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated. The model is…
Strong-field photoelectron momentum imaging of the prototypical biomolecule indole was disentangled in a combined experimental and computational approach. Experimentally, strong control over the molecules enabled the acquisition of…
A dark photon may kinetically mix with the Standard Model photon, leading to observable cosmological signatures. The mixing is resonantly enhanced when the dark photon mass matches the primordial plasma frequency, which depends sensitively…
Atomic resolution imaging in transmission electron microscopy (TEM) and scanning TEM (STEM) of light elements in electron-transparent materials has long been a challenge. Biomolecular materials, for example, are rapidly altered when…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
Marcus theory is fundamental to describing electron transfer reactions and quantifying their rates, effectively representing the energy surface associated with an electron transfer from the reactant to the product ionic state via parabolas…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
The anisotropy of the electronic transition is an important physical property not only determining the materials' optical property, but also revealing the underlying character of the electronic states involved. Here we used…
Methods for reconstructing the spectral density of a vibrational environment from experimental data can yield key insights into the impact of the environment on molecular function. Although such experimental methods exist, they generally…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
We investigate electron transfer processes in donor-acceptor systems with a coupling of the electronic degrees of freedom to a common bosonic bath. The model allows to study many-particle effects and the influence of the local Coulomb…
In this paper we discuss the reliability of two computational methods (numerical integration on Cartesian grids, and population analysis) used for evaluating scalar quantities related to the nature of electronic transitions. These…
Molecular systems can exhibit a complex, chemically tailorable inner structure which allows for targeting of specific mechanical, electronic and optical properties. At the single-molecule level, two major complementary ways to explore these…