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We present high-quality reference data for two fundamentally important groups of molecular properties related to a compound's utility as a lithium battery electrolyte. The first property is energy changes associated with charge excitations…

In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear polynomial equations in order to determine the so-called amplitudes which are then used to compute the energy and other properties. Although it is of…

Version 11 of the CHIANTI database and software package is presented. Advanced ionization equilibrium models have been added for low charge states of seven elements (C, N, O, Ne, Mg, Si and S), and represent a significant improvement…

Partial photoionization cross sections from the ^1S ground and the ^3P metastable states of the Be isoelectronic series to different final states including a number of satellite (ionization plus excitation) channels are studied using the…

Resonant Raman excitation by ultrafast vacuum ultraviolet laser pulses is a powerful means to study electron dynamics in molecules, but experiments must contend with linear background ionization: frequencies high enough to reach resonant…

Accurate yet efficient modeling of chemical systems with pronounced static correlation in their excited states remains a significant challenge in quantum chemistry, as most electronic structure methods that can adequately capture static…

A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…

Large-scale multiconfigurational calculations are conducted on experimentally significant transitions in Lr I and its lanthanide homologue Lu I, exhibiting good agreement with recent theoretical and experimental results. A single reference…

This study investigates the ionization and excitation processes induced by electron impact between two configurations or superconfigurations. Rate coefficients are calculated for transition arrays or super-transition arrays rather than…

Excitations of impurity complexes in semiconductors can not only provide a route to fill the terahertz gap in optical technologies, but can also connect local quantum bits to scale up solid-state quantum-computing devices. However, taking…

Previous studies have shown that dipole-bound excited states exist for certain small anions. However, valence excited states have been reported for some closed-shell anions, but those with singlet valence excited states have, thus far,…

The global potential energy surfaces of the first six singlet electronic states of CO$_2$, 1---3$^1/!A'$ and 1---3$^1/!A"$ are constructed using high level ab initio calculations. In linear molecule, they correspond to…

Tracking the multifarious ultrafast electronic and structural changes occurring in a molecule during a photochemical transformation is a challenging endeavor that benefits from recent experimental and computational progress in time-resolved…

We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules,…

We present kinematically complete theoretical calculations and experiments for transfer ionization in H$^++$He collisions at 630 keV/u. Experiment and theory are compared on the most detailed level of fully differential cross sections in…

Aiming at completing the sets of FCI-quality transition energies that we recently developed (\textit{J.~Chem.~Theory Comput.} \textbf{14} (2018) 4360--4379, \textit{ibid.}~\textbf{15} (2019) 1939--1956, and \textit{ibid.}~\textbf{16} (2020)…

In a dense plasma environment, the energy levels of an ion shift relative to the isolated ion values. This shift is reflected in the optical spectrum of the plasma and can be measured in, for example, emission experiments. In this work, we…

This paper presents a quantitative analysis of the impact of inelastic collisions of ultra-relativistic electrons and positrons, passing through oriented crystalline targets, on the channeling efficiency and on the intensity of the…

Data for inelastic processes due to hydrogen atom collisions with iron are needed for accurate modelling of the iron spectrum in late-type stars. Excitation and charge transfer in low-energy Fe+H collisions is studied theoretically using a…

The absolute single photoionization cross-section was measured for Cl-like K$^{2+}$ over the photon energy range from 44.2 - 69.7 eV at a constant energy resolution of 0.045 eV. The experiments were performed by merging an ion beam with a…