Related papers: Benchmarking ionization potentials from the simple…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
We explore the potential of double core hole electron spectroscopy for chemical analysis in terms of x-ray two-photon photoelectron spectroscopy (XTPPS). The creation of deep single and double core vacancies induces significant…
Angle-resolved photoelectron spectroscopy of the unpaired electron in sodium-doped water, methanol, ammonia, and dimethyl ether clusters is presented. The experimental observations and the complementary calculations are consistent with…
For the description of an H2 molecule an effective one-electron model potential is proposed which is fully determined by the exact ionization potential of the H2 molecule. In order to test the model potential and examine its properties it…
A major challenge for Atom Probe Tomography (APT) quantification is the inability to decouple ions which possess the same mass/charge-state ($m/n$) ratio but a different mass. For example, $^{75}{\rm{As}}^{+}$ and $^{75}{\rm{As}}{_2}^{2+}$…
Electrochemical Impedance Spectroscopy (EIS) is a non-invasive technique widely used for understanding charge transfer and charge transport processes in electrochemical systems and devices. Standard approaches for the interpretation of EIS…
Angle-resolved multiphoton ionization of fenchone and camphor by short intense laser pulses is computed by the time-dependent Single Center (TDSC) method. Thereby, the photoelectron circular dichroism (PECD) in the three-photon resonance…
We present our computational implementation of the equation-of-motion (EOM) coupled-cluster (CC) singles, doubles, and triples (SDT) method for computing doubly ionized (DIP) and two-electron attached (DEA) states within Q-CHEM. These…
We study single-photon ionization of aligned H$_2^+$ in low-intensity near-circular laser fields with lower photon energy numerically and analytically. The photoelectron momentum distribution (PMD) within the laser polarization plane,…
The IP-theorem of the Kohn-Sham (KS) density functional theory (DFT) states that the energy of the highest occupied molecular orbital (HOMO) $\epsilon_{HOMO}$ equals the negative of the first ionization potential (IP), thus ascribing a…
Measurements and calculations of the absolute carrier-envelope phase (CEP) effects in the photodissociation of the simplest molecule, H2+, with a 4.5-fs Ti:Sapphire laser pulse at intensities up to (4 +- 2)x10^14 Watt/cm^2 are presented.…
We follow the evolution of the Ionization Potential (IP) for the paradigmatic quasi-one-dimensional trans-acetylene family of conjugated molecules, from short to long oligomers and to the infinite polymer trans-poly-acetylene (TPA). Our…
We develop the first theoretical model for the analytical description of ion concentration polarization (ICP)-based electrokinetic molecular concentration, which had not been possible due to the extraordinary complexity of the system. We…
A proposal is made by the University College of London Group [1] for measuring the target-ionization cross sections in Ps and atom scattering. We calculate the corresponding theoretical data for Ps-H and Ps-He systems including the effect…
Interatomic Coulombic decay (ICD) processes play a crucial role in weakly bound complexes exposed to intense or high-energy radiation. Using large helium nanodroplets, we demonstrate that ICD is efficient even when the droplets are…
Studies on the interactions between an alkali atom and an alkaline earth ion at low energy are important in the field of cold chemistry. In this paper we, extensively, study the structure, interactions, and dynamics of (MgCs)$^+$ molecular…
We study multiple ionization in proton collisions with water, methane, and ammonia molecules using an independent-atom model. Previous work on total (net) capture and ionization cross sections is extended to treat the multiple ionization…
We predict breakdown of the electric dipole approximation at nonlinear Cooper minimum in direct two-photon $K-$shell atomic ionisation by circularly polarised light. According to predictions based on the electric dipole approximation, we…
Phosphorescent metal complexes have been under intense investigations as emissive dopants for energy efficient organic light emitting diodes (OLEDs). Among them, cyclometalated Pt(II) complexes are widespread triplet emitters with…
Fundamental electronic processes such as charge-carrier transport and recombination play a critical role in determining the efficiency of hybrid perovskite solar cells. The presence of mobile ions complicates the development of a clear…