Related papers: MOL-D: A Collisional Database and Web Service with…
Rate coefficients for inelastic Mg+H collisions are calculated for all transitions between the lowest seven levels and the ionic state (charge transfer). The rate coefficients are based on cross-sections from full quantum scattering…
Partition functions and dissociation equilibrium constants are presented for 291 diatomic molecules for temperatures in the range from near absolute zero to 10000 K, thus providing data for many diatomic molecules of astrophysical interest…
We present calculations of molecular, atomic and ionic line emission from simulations of giant molecular cloud (GMC) collisions. We post-process snapshots of the magneto-hydrodynamical simulations presented in an earlier paper in this…
We discuss the theory of coupled ionization--dissociation fronts produced when molecular clouds are exposed to $\lambda < 1110$\AA\ radiation from hot stars. A steady, composite structure is developed, which generally includes an ionized…
The photodissociation cross section of the molecular ion HeH$^+$ was calculated within the Born-Oppenheimer approximation for a parallel, a perpendicular, and an isotropic orientation of the molecular axis with respect to the field,…
Nuclear cross sections are basic inputs to any nuclear computation. Campaigns of experiments are fitted with the parametric R-matrix model of quantum nuclear interactions, and the resulting cross sections are documented - both point-wise…
The cross sections for exclusive $D^+D^-$ and $D^0 \bar {D^0}$ meson pair production in peripheral nucleus - nucleus collisions are calculated and several differential distributions are presented. The calculation of the elementary $\gamma…
Molecular dynamics calculations have been performed to study the ultraviolet photodissociation of D2O in an amorphous D2O ice surface at 10-90 K, in order to investigate the influence of isotope effects on the photodesorption processes. As…
The radiolysis of water is an important study in microdosimetry, one of the resulting and important molecules in this study is the $OH^-$. Theoretical quantum mechanics calculations are used to obtain the differential cross section for the…
Nonlinear spectroscopy provides a unique perspective to understand time-resolved molecular dynamics under vibrational strong coupling (VSC). Herein, equilibrium-nonequilibrium cavity molecular dynamics simulations are performed to compute…
A novel point cloud diffusion model for relativistic heavy-ion collisions, capable of ultra-fast generation of complete, event-by-event collision output, is introduced. When trained on UrQMD cascade simulations, the model generates…
One of the more promising observables to probe the high energy regime of the QCD dynamics in the future Electron-Ion Colliders (EIC) is the exclusive vector meson production cross section in coherent and incoherent interactions. Such…
Electromagnetic interactions of protons and alpha particles are modeled in a form that is suitable for Monte Carlo simulation of the transport of charged particles. The differential cross section (DCS) for elastic collisions with neutral…
Non-radiative decay in photoexcited molecular systems is driven by nuclear motion toward conical intersections (CIs), where electronic states become degenerate and nonadiabatic transitions occur. Identifying the nuclear degrees of freedom…
In this work we report ab initio calculations for the $H_2^+$ molecule interacting with ultrashort intense laser pulses. We analyse several observables that can, in principle, be available experimentally, in order to get a deeper…
Stellar, substellar, and planetary atmosphere models are all highly sensitive to the input opacities. Generational differences between various state-of-the-art stellar/planetary models are primarily because of incomplete and outdated…
Scattering phenomena between charged particles and highly excited Rydberg atoms are of critical importance in many processes in plasma physics and astrophysics. While a Maxwell-Boltzmann (MB) energy distribution for the charged particles is…
We present calculated cross sections and rate coefficients for the formation of the dicarbon cation (C$_2^+$) by the radiative association process in collisions of a C$(^3P)$ atom and a C$^+(^2P^o)$ ion. Molecular structure calculations for…
The vibrational quenching cross sections and corresponding low-temperature rate constants for the v = 1 and v = 2 states of CN- colliding with He and Ar atoms have been computed ab initio using new three dimensional potential energy…
Only a small fraction of the data generated in state-of-the-art all-atom multi-microsecond molecular dynamics (MD) simulations is typically analyzed. With femtosecond integration steps, microsecond simulations generate billions of time…