相关论文: Exploring the impacts of conformer selection metho…
Accurate modelling of the interaction between fast electrons and partially ionized atoms is important for evaluating tokamak disruption mitigation schemes based on material injection. This requires accounting for the effect of screening of…
Three software systems, ERCS08, ISICS 2011 and \v{S}mit's code, that implement theoretical calculations of inner shell ionization cross sections by proton impact, are validated with respect to experimental data. The accuracy of the cross…
This paper presents a tool for addressing a key component in many algorithms for planning robot trajectories under uncertainty: evaluation of the safety of a robot whose actions are governed by a closed-loop feedback policy near a nominal…
An overview of quantum-mechanical methods to generate cross-section data for electron collisions with atoms and molecules is presented. Particular emphasis is placed on the time-independent close-coupling approach, since it is particularly…
We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each…
The accuracy of Monte Carlo Glauber model descriptions of minimum-bias multiplicity frequency distributions is evaluated using data from the Relativistic Heavy Ion Collider (RHIC) within the context of a sensitive, power-law representation…
Amorphous molecular solids offer a promising alternative to inorganic semiconductors, owing to their mechanical flexibility and solution processability. The packing structure of these materials plays a crucial role in determining their…
The linearized collision operator of the Boltzmann equation can in a natural way be written as a sum of a positive multiplication operator, the collision frequency, and an integral operator. Compactness of the integral operator for…
Transport simulations are very valuable for extracting physics information from heavy-ion collision experiments. With the emergence of many different transport codes in recent years, it becomes important to estimate their robustness in…
A binary-pairing Monte Carlo collision method is presented here for screened Coulomb collisions in plasmas that is valid in the weakly and moderately coupled regimes. The method models the Fokker-Planck collision operator with first order…
The training of molecular models of quantum mechanical properties based on statistical machine learning requires large datasets which exemplify the map from chemical structure to molecular property. Intelligent a priori selection of…
The physical-chemical property of molecular collision cross section (CCS) is increasingly used to assist in small molecule identification; however, questions remain regarding the extent of its true utility in contributing to such…
We demonstrate high prediction accuracy of three important properties that determine the initial geometry of the heavy-ion collision (HIC) experiments by using supervised Machine Learning (ML) methods. These properties are the impact…
To introduce selection into a model of coalescence, I explore the use of modified integer partitions that allow the identification of a preferred lineage. I show that a partition-partition transition matrix, along with Monte Carlo discrete…
Machine learning (ML) outperforms traditional approaches in many molecular design tasks. ML models usually predict molecular properties from a 2D chemical graph or a single 3D structure, but neither of these representations accounts for the…
Irradiation-induced void swelling is a critical degradation mechanism for structural materials in nuclear reactors, dictating component operational lifespan and safety. While recent machine learning (ML) approaches have improved the…
A classical description of electron emission differential ionization cross sections for highly-charged high-velocity ions ($\sim$ 10 a.u.) impinging on water molecules is presented. We investigate the validity of the classical statistical…
Neutrino-matter interactions play an important role in the post-merger evolution of neutron star-neutron star and black hole-neutron star mergers. Most notably, they determine the properties of the bright optical/infrared transients…
We report an accessible and robust tool for evaluating the effects of Coulomb collisions on a test particle in a plasma that obeys Maxwell-J\"uttner statistics. The implementation is based on the Beliaev-Budker collision integral which…
We apply a recently introduced model for an independent-atom-like calculation of ion-impact electron transfer and ionization cross sections to proton collisions from water, neon, and carbon clusters. The model is based on a geometrical…