First-principles simulations of biological molecules subjected to ionizing radiation
KA Omar, K Hasnaoui… - Annual Review of Physical …, 2021 - annualreviews.org
Ionizing rays cause damage to genomes, proteins, and signaling pathways that normally
regulate cell activity, with harmful consequences such as accelerated aging, tumors, and …
regulate cell activity, with harmful consequences such as accelerated aging, tumors, and …
Quantum computation of stopping power for inertial fusion target design
Stopping power is the rate at which a material absorbs the kinetic energy of a charged
particle passing through it—one of many properties needed over a wide range of …
particle passing through it—one of many properties needed over a wide range of …
Trajectory sampling and finite-size effects in first-principles stopping power calculations
Real-time time-dependent density functional theory (TDDFT) is presently the most accurate
available method for computing electronic stopping powers from first principles. However …
available method for computing electronic stopping powers from first principles. However …
Use of Gaussian-Type Functions for Describing Fast Ion-Matter Irradiation with Time-Dependent Density Functional Theory
The electronic stopping power is an observable property that quantifies the ability of swift
ions to penetrate matter to transfer energy to the electron cloud. The recent literature has …
ions to penetrate matter to transfer energy to the electron cloud. The recent literature has …
A multi-GPU implementation of Real-Time Time-Dependent Auxiliary Density Functional Theory for the investigation of nanosystems irradiations
PA Martínez, T Vock, LR Kharchi… - Computer Physics …, 2024 - Elsevier
We report a new Multi-GPU (Graphical Processor Unit) implementation of real-time time-
dependent Auxiliary Density Functional Theory (DFT) for simulations of attosecond …
dependent Auxiliary Density Functional Theory (DFT) for simulations of attosecond …
[HTML][HTML] Reproducibility of real-time time-dependent density functional theory calculations of electronic stopping power in warm dense matter
Real-time time-dependent density functional theory (TDDFT) is widely considered to be the
most accurate available method for calculating electronic stopping powers from first …
most accurate available method for calculating electronic stopping powers from first …
Irradiation of Plutonium Tributyl Phosphate Complexes by Ionizing Alpha Particles: A Computational Study
D Tolu, D Guillaumont… - The Journal of Physical …, 2023 - ACS Publications
The PUREX solvent extraction process, widely used for recovering uranium and plutonium
from spent nuclear fuel, utilizes an organic solvent composed of tributyl phosphate (TBP) …
from spent nuclear fuel, utilizes an organic solvent composed of tributyl phosphate (TBP) …
The mystery of sub-picosecond charge transfer following irradiation of hydrated uridine monophosphate
The early mechanisms by which ionizing rays damage biological structures by so-called
direct effects are largely elusive. In a recent picosecond pulse radiolysis study of …
direct effects are largely elusive. In a recent picosecond pulse radiolysis study of …
Ab Initio Prediction of a Negative Barkas Coefficient for Slow Protons and Antiprotons in LiF
X Qi, F Bruneval, I Maliyov - Physical Review Letters, 2022 - APS
We report the ab initio prediction of a negative Barkas coefficient in lithium fluoride (LiF)
insulator at low velocity (v< 0.25 au, E kin∼ 2 keV). The electronic stopping power of protons …
insulator at low velocity (v< 0.25 au, E kin∼ 2 keV). The electronic stopping power of protons …
Efficient ab initio calculation of electronic stopping in disordered systems via geometry pre-sampling: Application to liquid water
Knowledge of the electronic stopping curve for swift ions, S e (v), particularly around the
Bragg peak, is important for understanding radiation damage. Experimentally, however, the …
Bragg peak, is important for understanding radiation damage. Experimentally, however, the …