Related papers: Ammoniated electron as a solvent stabilized multim…
We revisit the role of the local solvent structure on the activity coefficient of electrolytes with a general non-local dielectric function approach. We treat the concentrated electrolyte as a dielectric medium and suggest an interpolated…
The development of advanced electrochemical devices for energy conversion and storage requires fine tuning of electrode reactions, which can be accomplished by altering the electrode/solution interface structure. Particularly, in case of an…
In the present work, we study an electrolyte solution confined between planar surfaces with nonopatterned charged domains, which has been connected to a bulk ionic reservoir. The system is investigated through an improved Monte Carlo (MC)…
High-resolution mass spectra of helium droplets doped with C$_{60}$ and formic acid (FA) are ionized by electrons. Positive ion mass spectra reveal cluster ions [(C$_{60}$)$_p$FA$_n$]$^+$ together with their hydrogenated and dehydrogenated…
The solvation environments of Li$^+$ in conventional non-aqueous battery electrolytes, such as LiPF$_6$ in mixtures of ethylene carbaronate (EC) and ethyl methyl carbonate (EMC), are often used to rationalize the transport properties of…
We study the ionic equilibria and interactions of neutral semi-permeable spherical shells immersed in electrolyte solutions, including polyions. Although the shells are uncharged, only one type of ions of the electrolyte can permeate them,…
The pairing in a system of electrons and holes in two spatially separated parallel planes is studied in the case of electron-hole asymmetry caused by the difference in the carriers masses and their chemical potentials. It is found that the…
In this paper for the first time we report the results of molecular dynamics simulation of electrode/electrolyte interface of Li-O2 cathode under potential close to experimental values in 1M dimethyl sulfoxide (DMSO) solution of LiPF6 salt.…
In the recent experiments [Chmiola et al, Science 313, 1760 (2006); Largeot et al, J. Am. Chem. Soc. 130, 2730 (2008)] an anomalous increase of the capacitance with a decrease of the pore size of a carbon-based porous electric double-layer…
The anharmonic electron-phonon problem is solved in the infinite-dimensional limit using quantum Monte Carlo simulation. Charge-density-wave order is seen to remain at half filling even though the anharmonicity removes the particle-hole…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
We have investigated the electron attachment dynamics of uracil in water using accurate wave-function and QM/MM methods. The initial electron attached state is found to be localized on the water and mixing of electronic and nuclear degrees…
Ammonia is predicted to be one of the major components in the depths of the ice giant planets Uranus and Neptune. Their dynamics, evolution, and interior structure are insufficiently understood and models rely imperatively on data for…
Due to solvation, excess charge carriers on 1d semiconductor nanostructures immersed in polar solvents undergo self-localization into polaronic states. Using a simplified theoretical model for small-diameter structures, we study…
We discuss the theory of cooling electrons in solid-state devices via ``evaporative emission.'' Our model is based on filtering electron subbands in a quantum-wire device. When incident electrons in a higher-energy subband scatter out of…
The electric conductivity of ionic solutions is well understood at low ionic concentrations of up to a few millimolar but becomes difficult to unravel at higher concentrations that are still common in nature and technological applications.…
We study stability of an electron distributed on the surface of a spherical cavity in Higgs condensate. The surface tension of the cavity prevents the electron from flying apart due to Coulomb repulsion. A similar model was introduced by…
We consider a pseudorelativistic model of atoms and molecules, where the kinetic energy of the electrons is given by $\sqrt{p^2+m^2}-m$. In this model the eigenfunctions are generally not even bounded, however, we prove that the…
The ammonia dimer (NH3)2 has been investigated using high--level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important isomers is obtained to unprecedented accuracy without…
A description of neutral and multiply charged fullerenes is proposed based on a stabilized jellium (structureless pseudopotential) approximation for the ionic background and the local density approximation for the sigma and pi valence…