相关论文: Rate Constants for Fine-Structure Excitations in O…
Data for inelastic processes due to hydrogen atom collisions with iron are needed for accurate modelling of the iron spectrum in late-type stars. Excitation and charge transfer in low-energy Fe+H collisions is studied theoretically using a…
The efficiency of water electrolysis in a photoelectrochemical cell is largely limited by the oxygen evolution reaction (OER) at its semiconductor photoanode. Reaction rate constants are key to investigating the slow kinetics of the…
Quantum scattering calculations for strongly interacting molecular systems are computationally demanding due to the large number of molecular states coupled by the anisotropy of atom - molecule interactions. We demonstrate that thermal rate…
Fusion reactions of heavy ions are investigated by employing a simple stochastic semi-classical model which includes the coupling between relative motion and low frequency collective surface modes of colliding ions similarly to the quantal…
Our ability to calculate rates of biochemical processes using molecular dynamics simulations is severely limited by the fact that the time scales for reactions, or changes in conformational state, scale exponentially with the relevant…
We present a treatment of cold hydrogen-antihydrogen collisions based on the asymptotic properties of atom-antiatom interactions. We derive general formulas for the elastic and inelastic cross sections and for the scattering lengths and…
Low-energy inelastic collisions with neutral hydrogen atoms are important processes in stellar atmospheres, and a persistent source of uncertainty in non-LTE modelling of stellar spectra. We have calculated and studied excitation and charge…
In this letter, we present the study of the role of octupole deformation in non-spherical nuclei in most-central Pb--Pb collisions at the LHC energy regime. The sensitivity of octupole deformation $\beta_3$ to the QGP observables is…
We present quantum mechanical and quasiclassical trajectory calculations of cross sections for rovibrational transitions in ortho- and para-H_2 induced by collisions with He atoms. Cross sections were obtained for kinetic energies between…
OH is a cornerstone molecule in the chemistry of interstellar and circumstellar media and is ubiquitously detected in warm gas thanks to its infrared rotational lines. However, the excitation processes of OH remain poorly characterized. We…
The reaction between atomic oxygen and molecular hydrogen is an important one in astrochemistry as it regulates the abundance of the hydroxyl radical and serves to open the chemistry of oxygen in diverse astronomical environments. However,…
A new method for examining the possible space-time variation of the fine structure constant ($\alpha$) is proposed. The technique uses a relatively simple measurement with an optical resonator to compare atom-stabilized optical frequency…
Heavy-ion experiments provide a new opportunity to gain a deeper understanding of the structure of nuclei. To achieve this, it is crucial to identify observables under circumstances that are minimally affected by the process that leads to…
A simple quantum defect model gives analytic expressions for the complex scattering length and threshold collision rates of ultracold molecules. If the probability of reaction in the short-range part of the collision is high, the model…
Improved constraints on current model parameters in a heavy-ion collision model are established using the latest measurements from three distinct collision systems. Various observables are utilized from Au--Au collisions at…
The prediction of atomistic fracture mechanisms in body-centred cubic (bcc) iron is essential for understanding its semi-brittle nature. Existing atomistic simulations of the crack-tip deformation mechanisms under mode-I loading based on…
In the context of the modified Becke-Johnson (mBJ) potential, we recently underlined that $\bar{g}$, the average of $\left\vert\nabla\rho\right\vert/\rho$ in the unit cell, has markedly different values in transition-metal oxides and pure…
High accuracy measurements in M\"ossbauer transitions open up the possibility to use them in the search for temporal and spatial variation of the fine-structure constant $\alpha$, quark mass $m_q$, and dark matter field which may lead to…
Methods for estimating heterogeneous treatment effect in observational data have largely focused on continuous or binary outcomes, and have been relatively less vetted with survival outcomes. Using flexible machine learning methods in the…
Molecular-orbital-based machine learning (MOB-ML) provides a general framework for the prediction of accurate correlation energies at the cost of obtaining molecular orbitals. We demonstrate the importance of preserving physical…