Related papers: Simple Formula for Marcus-Hush-Chidsey Kinetics
The voltammetry for the reduction of oxygen at a microdisc electrode is reported in two room temperature ionic liquids: 1-butyl-1-methylpyyrolidinium bis(trifluoromethylsulfonyl) imide ([Bmpyrr][NTf2]) and trihexyltetradecylphosphonium…
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not…
We have studied theoretically the tunneling between two edges of Quantum Hall liquids (QHL) of different filling factors, $\nu_{0,1}=1/(2 m_{0,1}+1)$, with $m_0 \geq m_1\geq 0$, through two separate point contacts in the geometry of…
Inclusive electron scattering off 4He is investigated for low and medium energy and momentum transfers. The final state interaction, given by the simple semirealistic Malfliet-Tjon potential, is treated rigorously applying the Lorentz…
We use the quantum threshold laws combined with a classical capture model to provide an analytical estimate of the chemical quenching cross sections and rate coefficients of two colliding particles at ultralow temperatures. We apply this…
According to Landau's Fermi liquid theory, the main properties of the quasiparticle excitations of an electron gas are embodied in the effective mass $m^*$, which determines the energy of a single quasiparticle, and the Landau interaction…
Marcus theory is the workhorse of theoretical chemistry for predicting the rates of charge and energy transfer. Marcus theory overwhelmingly agrees with experiment -- both in terms of electron transfer and triplet energy transfer -- for the…
Context. We introduce a model for including accelerated particles in pure magnetohydrodynamics (MHD) simulations of the solar atmosphere. Aims. We show that the method is viable and produces results that enhance the realism of MHD…
Particle-in-cell with Monte Carlo collisions (PIC/MCC) is a fully kinetic, particle based numerical simulation method with increasing popularity in the field of low temperature gas discharge physics. Already in its simplest form…
A nonperturbative electron transfer rate theory is developed based on the reduced density matrix dynamics, which can be evaluated readily for the Debye solvent model without further approximation. Not only does it recover for reaction rates…
A fast inverse heat conduction model (IHCM) is developed for estimating unknown properties of multi-layer composites considering internal heat generation. This work builds on the validated analytical forward models presented in Part I.…
We investigate the behavior of the kinetic and the exchange energy densities near the nuclear cusp of atomic systems. Considering hydrogenic orbitals, we derive analytical expressions near the nucleus, for single shells, as well as in the…
An ultracold gas of heteronuclear alkali dimer molecules with hyperfine structure loaded into a one-dimensional optical lattice is investigated. The \emph{Hyperfine Molecular Hubbard Hamiltonian} (HMHH), an effective low-energy lattice…
In this paper we discuss two approximate methods previously suggested for modeling hyperfine spectral line emission for molecules whose collisional transitions rates between hyperfine levels are unknown. Hyperfine structure is seen in the…
We present a theory of out-of-equilibrium ultrafast spin dynamics in magnetic heterostructures based on the s-d model of ferromagnetism. Both in the bulk and across interfaces, the exchange processes between the itinerant s and the…
Electron transfer (ET) across molecular chains including an impurity is studied based on a recently improved real-time path integral Monte Carlo (PIMC) approach [J. Chem. Phys. {\bf 121}, 12696 (2004)]. The reduced electronic dynamics is…
The recently introduced method of excess collisions (MEC) is modified to estimate diffusion-controlled reaction times inside systems of arbitrary size. The resulting MEC-E equations contain a set of empirical parameters, which have to be…
Because of large spatial separation of the Mn atoms in Heusler alloys the Mn 3d states belonging to different atoms do not overlap considerably. Therefore an indirect exchange interaction between Mn atoms should play a crucial role in the…
This paper studies the nonlinear evolution of magnetic field turbulence in proximity of steady ideal MHD configurations characterized by a small electric current, a small plasma flow, and approximate flux surfaces, a physical setting that…
Explicitly correlated quantum chemical calculations require calculations of five types of molecular integrals beyond the standard electron repulsion integrals. We present a novel scheme, which utilises general ideas of the…