Related papers: Modified Marrone-Treanor dissociation model: formu…
The HeH$^+$ cation is the simplest molecular prototype of the indirect dissociative recombination (DR) process that proceeds through electron capture into Rydberg states of the corresponding neutral molecule. This Letter develops the first…
An approximate analytical solution to the fluctuation potential problem in the modified Poisson-Boltzmann theory of electrolyte solutions in the restricted primitive model is presented. The solution is valid for all inter-ionic distances,…
In this paper, we show that the coarse grain model for DNA, which has been proposed recently by Knotts, Rathore, Schwartz and de Pablo (J. Chem. Phys. 126, 084901 (2007)), can be adapted to describe the thermal and mechanical denaturation…
We consider the thermal behavior of a large number of matrix degrees of freedom in the planar limit. We work in $0+1$ dimensions, with $D$ matrices, and use $1/D$ as an expansion parameter. This can be thought of as a non-commutative…
Electronic structure theory provides a foundation for understanding chemical transformations and processes in complex chemical environments. Our work is focused on the NWChemEx project that has selected two interrelated science challenges…
We generalize the two-temperature model [Sanders and Walton, Phys. Rev. B, 15, 1489 (1977)] for coupled phonon-magnon diffusion to include the effect of the concurrent magnetization flow. Working within the framework of Boltzmann transport…
The energy-dependent frame transformation theory of Gao and Greene 1990 [Phys. Rev. A {\bf 42}, 6946 (1990)] is extended to yield quantitatively accurate description of the dissociative recombination process. Evidence is presented to show…
The simulation of vibrational energy transport and quantum thermodynamics with trapped ions requires good methods for the estimation of temperatures. One valuable tool for this purpose is based on the fit of dark resonances in the…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
We present an effective theoretical model to simulate observables in time-resolved two-fragment Coulomb explosion experiments. The model employs the potential energy curves of the neutral molecule and the doubly charged cation along a…
Understanding ion-matter interactions at the atomistic level is key to advancing materials for the semiconductor industry, space systems, and nuclear fusion technologies. However, most atomistic frameworks still rely on simplified…
Radiative decay processes at cold and ultra cold temperatures for Sulfur atoms colliding with protons are investigated. The MOLPRO quantum chemistry suite of codes was used to obtain accurate potential energies and transition dipole…
We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron spectra of strongly correlated systems (MR-ADC(2)). The…
The theoretical approach developed here treats uniformly the direct and indirect mechanisms of dissociative recombination (DR) in a diatomic ion. The present theory is based on electron scattering calculations performed at several…
High levels of deuterium fraction in N$_2$H$^+$ are observed in some pre-stellar cores. Single-zone chemical models find that the timescale required to reach observed values ($D_{\rm frac}^{{\rm N}_2{\rm H}^+} \equiv {\rm N}_2{\rm D}^+/{\rm…
We propose here a new model termed as the Differential Equation Model for the ground to first 2+ state excitation energy E2 of a given even-even nucleus, according to which the energy E2 is expressed in terms of its derivatives with respect…
The dynamical properties of a tracer or impurity particle immersed in a host gas of inelastic and rough hard spheres in the homogeneous cooling state is studied. Specifically, the breakdown of energy equipartition as characterized by the…
Our current understanding of interstellar carbon fractionation hinges on the interpretation of astrochemical kinetic models. Yet, the various reactions included carry large uncertainties in their (estimated) rate coefficients, notably those…
We present systematic temperature-quench Monte Carlo simulations on discrete-strain pseudospin model Hamiltonians to study microstructural evolutions in 2D ferroelastic transitions with two-component vector order parameters ($N_{OP}=2$).…
We introduce TRENTO, a new parametric initial condition model for high-energy nuclear collisions based on eikonal entropy deposition via a "reduced thickness" function. The model simultaneously describes experimental proton-proton,…