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The electron and positron impact partial ionization cross sections (PICS) for isobutanol were calculated using variants of the binary encounter Bethe model (BEB). The modified BEB (mBEB) model and the mass spectrum dependent (MSD) method…
Coulomb explosion imaging (CEI) is a powerful technique for capturing the real-time motion of individual atoms during ultrafast photochemical reactions. CEI generates high-dimensional data with naturally embedded correlations that allow…
A review of some recently developed methods of calculating multiple differential cross-sections of photoionization and electron impactionization of atoms and molecules having two active electrons is presented. The methods imply original…
We investigate scaling rules for the ionization cross sections of multicharged ions on molecules of biological interest. The cross sections are obtained using a methodology presented in [Mendez et al. J. Phys B (2020)], which considers…
In a multi-electrode device, the motion of free charge carriers generated by ionizing radiation induces currents on all the electrodes surrounding the active region [1]. The amount of charge induced in each sensitive electrode is a function…
In this paper we study theoretically the process of electron capture between one-optical-electron atoms (e.g. hydrogenlike or alkali atoms) and ions at low-to-medium impact velocities (v/v_e <= 1) working on a modification of an already…
The ionization potential (IP) is an important parameter providing essential insights into the reactivity of chemical systems. IPs are also crucial for designing, optimizing, and understanding the functionality of modern technological…
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using…
An overview of quantum-mechanical methods to generate cross-section data for electron collisions with atoms and molecules is presented. Particular emphasis is placed on the time-independent close-coupling approach, since it is particularly…
The development of the phase-imaging ion-cyclotron resonance (PI-ICR) technique for use in Penning trap mass spectrometry (PTMS) increased the speed and precision with which PTMS experiments can be carried out. In PI-ICR, data sets of the…
Difference imaging or image subtraction is a method that measures differential photometry by matching the pointing and point-spread function (PSF) between image frames. It is used for the detection of time-variable phenomena. Here we…
An adaptation of the convergent close-coupling method (CCC) to calculation of differential ionization cross sections is analyzed in the context of the Temkin-Poet model. The asymptotic scattering wave functions and the unitarity relation…
The quantum theory of atoms in molecules, QTAIM, is employed to identify AIM and quantify their interactions through the partitioning of molecule into atomic basins in the real space and it is confined only to the purely electronic systems…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
We describe a method for the calculation of photoionization cross-sections using square-integrable amplitudes obtained from the diagonalization of finite-basis set representations of the electronic Hamiltonian. Three examples are…
The introduction of gases like nitrogen or neon for cooling the edge region of magnetically confined fusion plasmas has triggered a renewed interest in state selective cross sections necessary for plasma diagnostics by means of charge…
A broad-beam-delivery system for heavy-charged-particle radiotherapy often employs multiple collimators and a range-compensating filter, which potentially offer complex beam customization. In treatment planning, it is however difficult for…
Electron-atom collisions in warm dense plasmas are crucial for astrophysics and controlled fusion research, where calculating short-range scattering matrices under screening plasma potentials is essential. While electron-neutral atom…
Ion implantation is a non-equilibrium doping technique which introduces impurity atoms into a solid regardless of thermodynamic considerations. The formation of metastable alloys above the solubility limit, minimized contribution of lateral…
We report an efficient implementation of the ionization potential (IP) variant of the equation-of-motion coupled cluster (IP-EOM-CC) method based on the exact two-component atomic mean field (X2CAMF) framework, utilizing Cholesky…