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Charge Transfer (CT) has enjoyed continuous interest due to increasing experimental control over molecular structure leading to applications in, for example, photovoltaics and hydrogen production. In this paper, we investigate the effect of…
Strong multiple scattering of the probe in scanning transmission electron microscopy (STEM) means image simulations are usually required for quantitative interpretation and analysis of elemental maps produced by electron energy-loss…
Images of electron flow through a two-dimensional electron gas from a quantum point contact (QPC) can be obtained at liquid He temperatures using scanning probe microscopy (SPM). A negatively charged SPM tip depletes the electron gas…
Extracting level sets from scalar data is a fundamental operation in visualization with many applications. Recently, the concept of level set extraction has been extended to bivariate scalar fields. Prior work on vector field equivalence,…
We offer a spectral analysis for a class of transfer operators. These transfer operators arise for a wide range of stochastic processes, ranging from random walks on infinite graphs to the processes that govern signals and recursive wavelet…
We examine computational techniques and methodologies currently in use to explore electronic excitation energy transfer in the context of light-harvesting complexes in photosynthetic antenna systems, and comment on some new insights into…
Electron energy-loss spectroscopy (EELS) is a powerful tool for imaging chemical variations at the nanoscale. Here, we investigate a polymer/organic small molecule-blend used as absorber layer in an organic solar cell and employ EELS for…
Based on the work done by an electromagnetic field on an atomic or molecular electronic system, a general gauge invariant formulation of transient absorption spectroscopy is presented within the semi-classical approximation. Avoiding…
Pump-probe spectroscopy is a powerful tool to study ultrafast exciton dynamics, revealing the underlying complex interactions on the electronic scale. Despite significant advances in experimental techniques, developing a comprehensive and…
Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…
Interfacial ultrafast electron migration processes are simulated in finite cluster models of dye-sensitized solar cells within a single active electron approach. Initially, three different donor-acceptor $\pi$-conjugated dyes supported on…
A goal of nuclear theory is to make quantitative predictions of low-energy nuclear observables starting from accurate microscopic internucleon forces. A major element of such an effort is applying unitary transformations to soften the…
The recent developments of electron quantum optics in quantum Hall edge channels have given us new ways to probe the behavior of electrons in quantum conductors. It has brought new quantities called electronic coherences under the…
The electronic excitation occurring on adsorbates at ultrafast time scales from optical lasers that initiate surface chemical reactions is still an open question. Here, we report the ultrafast temporal evolution of X-ray absorption…
Two- and multi-dimensional spectroscopy is used in physics and chemistry to obtain structural and dynamical information that would otherwise be invisible by the projection into a one-dimensional data set such as a single emission or…
The process of dynamic state estimation (filtering) based on point process observations is in general intractable. Numerical sampling techniques are often practically useful, but lead to limited conceptual insight about optimal…
This paper presents a pedagogical model, and accompanying R code, of the electron double-slit experiment using the perspective of indivisible stochastic processes. The approach offers an alternative lens on quantum probability and coherence…
Recently Parigi et al. [Science 317, 1890 (2007)] implemented experimentally the photon subtraction and addition processes from/to a light field in a conditional way, when the required operations were produced successfully only upon the…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
Spatial stochastic molecular simulations in biology are limited by the intense computation required to track molecules in space either in a discrete time or discrete space framework, meaning that the serial limit has already been reached in…