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 …

Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states

E Villaseco Arribas, NT Maitra, F Agostini - The Journal of Chemical …, 2024 - pubs.aip.org
Advances in coherent light sources and development of pump–probe techniques in recent
decades have opened the way to study electronic motion in its natural time scale. When an …

The role of the environment in the ion induced fragmentation of uracil

P Markush, P Bolognesi, A Cartoni… - Physical Chemistry …, 2016 - pubs.rsc.org
The fragmentation of uracil molecules and pure and nano-hydrated uracil clusters by 12C4+
ion impact is investigated. This work focuses on the fragmentation behavior of complex …

Time-dependent density-functional-theory investigation of the collisions of protons and particles with uracil and adenine

C Covington, K Hartig, A Russakoff, R Kulpins, K Varga - Physical Review A, 2017 - APS
Time-dependent density-functional theory was employed to study the effects of proton and α-
particle radiation on uracil and adenine. This method has the advantage of treating nuclear …

Ionization of ascorbic acid in the presence of the first coordination shell of water: The effects of the conformational change, hydrogen bonding, and electrostatic …

H Farrokhpour, M Ghorbani - Journal of Molecular Liquids, 2023 - Elsevier
In this work, the effect of the first coordination shell of water, as a solvent, on the first
ionization energy of the solvated ascorbic acid (AA) was investigated at different …

Strong-field ionization of polyatomic molecules: ultrafast H atom migration and bond formation in the photodissociation of CH 3 OH

R Das, DK Pandey, V Nimma, P Madhusudhan… - Faraday …, 2021 - pubs.rsc.org
Strong-field ionization induces various complex phenomena like bond breaking,
intramolecular hydrogen migration, and bond association in polyatomic molecules. The H …

[HTML][HTML] Ionization of vitamin C in gas phase: Theoretical study

F Abyar, H Farrokhpour - Journal of Photochemistry and Photobiology B …, 2016 - Elsevier
In this work, the gas phase ionization energies and photoelectron spectra of four important
conformers of vitamin C were calculated. Symmetry adapted cluster/configuration interaction …

Single and Multi-photon Induced Ionization in Atoms and Molecules

R Obaid - 2020 - digitalcommons.lib.uconn.edu
The response of atomic and molecular species to photoionization is being studied for
decades now. These atoms and molecules respond characteristically upon absorption of …