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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 …
Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states
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 …
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 …
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
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 …
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 …
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 …
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 …
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 …
decades now. These atoms and molecules respond characteristically upon absorption of …