Related papers: Can Organic Ions Dissolve Fullerenes?
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
The feasibility of complete photoionization experiments, in which the full set of photoionization matrix elements are determined, using multiphoton ionization schemes with polarization-shaped pulses has recently been demonstrated [Hockett…
The effect of solvent on the free energy of reaction intermediates adsorbed on electrocatalyst surfaces can significantly change the thermochemical overpotential, but accurate calculations of this are challenging. Here, we present…
Single crystals of C$_{60}$ saturated with molecular hydrogen and nitrogen were studied using the spectral-luminescent method of registration in the quantum counting mode at a low temperature of 20 K. Previously, it was found that the…
We derive and discuss expressions for the temperature-dependent electrostatic polarizabilities of off-center ions holding good under various experimental conditions. At low temperatures and electric-field strengths, all of them reasonably…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
Sequential ionization of fullerene cluster ions (C$_{60}$)$_{n}^{+}$ within multiply-charged helium nanodroplets leads to the intriguing phenomenon of forming and stabilizing doubly- and triply-charged fullerene oligomers. Surprisingly, we…
We investigate the accuracy of first-principles many-body theories at the nanoscale by comparing the low energy excitations of the carbon fullerenes C_20, C_24, C_50, C_60, C_70, and C_80 with experiment. Properties are calculated via the…
We demonstrate the role played by the fullerene shell in the photoionization and vacancy decay of endohedral atoms A@C60. It is shown, partly in the frame of a rather simple model that describes the fullerene shell, partly using only the…
An integral equation-based numerical method for scattering from multi-dielectric cylinders is presented. Electromagnetic fields are represented via layer potentials in terms of surface densities with physical interpretations. The existence…
We use a functional integral formalism developed earlier for the pure Luttinger liquid (LL) to find an exact representation for the electron Green function of the LL in the presence of a single backscattering impurity. This allows us to…
Despite widespread interest, ultrathin and highly flexible light-emitting devices that can be seamlessly integrated and used for flexible displays, wearables, and as bioimplants remain elusive. Organic light-emitting diodes (OLEDs) with…
Ionic liquids (ILs) are salts that are liquid close to room temperature. Their possible applications are numerous, e.g., as solvents for green chemistry in various electrochemical devices, and even for such "exotic" purposes as…
The screening properties of fullerene molecules are described by means of a continuum model which uses the electronic wavefunctions of planar graphite as a starting point. The long distance behavior of the system gives rise to a…
Ionization of highly charged relativistic ions by neutral atoms and ions is considered. Numerical results of recently developed computer codes based on the relativistic Born and the equivalent-photon approximations are presented. The…
Ionic solids and melts are compounds in which the interactions are dominated by electrostatic effects. However, the polarization of the ions also plays an important role in many respects as has been clarified in recent years thanks to the…
Structural and thermodynamic properties of the model solution containing charged oligomers and the equivalent number of counterions were studied by means of the canonical Monte Carlo simulation technique. The oligomers are represented as…
We present a computational study of static and dynamic linear polarizabilities in solution. We use different theoretical approaches to describe solvent effects, ranging from quantum mechanics/molecular mechanics (QM/MM) to quantum embedding…
A first-principles approach for calculating ion separation in solution through two-dimensional (2D) membranes is proposed and applied. Ionic energy profiles across the membrane are obtained first, where solvation effects are simulated…
The objective of our proposal is to study the photoionization of Chlorine, Sulfur, and Phosphorus ions using the unique high resolution capability of 10.0.1 beamline in the ALS. These species are relevant in astrophysics and as a benchmark…