This roadmap reviews the new, highly interdisciplinary research field studying the behavior of condensed matter systems exposed to radiation. The Review highlights several recent advances in the field and provides a roadmap for the development of the field over the next decade. Condensed matter systems exposed to radiation can be inorganic, organic, or biological, finite or infinite, composed of different molecular species or materials, exist in different phases, and operate under different thermodynamic conditions. Many of the key phenomena related to the behavior of irradiated systems are very similar and can be understood based on the same fundamental theoretical principles and computational approaches. The multiscale nature of such phenomena requires the quantitative description of the radiation-induced effects occurring at different spatial and temporal scales, ranging from the atomic to the macroscopic, and the interlinks between such descriptions. The multiscale nature of the effects and the similarity of their manifestation in systems of different origins necessarily bring together different disciplines, such as physics, chemistry, biology, materials science, nanoscience, and biomedical research, demonstrating the numerous interlinks and commonalities between them. This research field is highly relevant to many novel and emerging technologies and medical applications.

• Publikační typ
• časopisecké články MeSH
• přehledy MeSH

Irradiation-driven fragmentation and chemical transformations of molecular systems play a key role in nanofabrication processes where organometallic compounds break up due to the irradiation with focused particle beams. In this study, reactive molecular dynamics simulations have been performed to analyze the role of the molecular environment on the irradiation-induced fragmentation of molecular systems. As a case study, we consider the dissociative ionization of iron pentacarbonyl, Fe(CO)5, a widely used precursor molecule for focused electron beam-induced deposition. In connection to recent experiments, the irradiation-induced fragmentation dynamics of an isolated Fe(CO)5+ molecule is studied and compared with that of Fe(CO)5+ embedded into an argon cluster. The appearance energies of different fragments of isolated Fe(CO)5+ agree with the recent experimental data. For Fe(CO)5+ embedded into an argon cluster, the simulations reproduce the experimentally observed suppression of Fe(CO)5+ fragmentation and provide an atomistic-level understanding of this effect. Understanding irradiation-driven fragmentation patterns for molecular systems in environments facilitates the advancement of atomistic models of irradiation-induced chemistry processes involving complex molecular systems.

• Publikační typ
• časopisecké články MeSH

We report experimental results of low-energy electron interactions with.

• Klíčová slova
• dissociative electron attachment, low-energy electrons, pyrimidine, radiosensitizer,
• MeSH
• chemické modely MeSH
• dlaždicobuněčné karcinomy hlavy a krku chemie   farmakoterapie   radioterapie   MeSH
• dusíkaté sloučeniny chemie   farmakologie   MeSH
• elektrony * MeSH
• ionizující záření MeSH
• lidé MeSH
• molekulární modely MeSH
• nádorové buněčné linie MeSH
• nádory hypofaryngu chemie   farmakoterapie   radioterapie   MeSH
• pyrimidiny chemie   farmakologie   MeSH
• radiosenzibilizující látky chemie   farmakologie   MeSH
• Check Tag
• lidé MeSH
• Publikační typ
• časopisecké články MeSH
• Názvy látek
• 2,4-dichloropyrimidine MeSH Prohlížeč
• dusíkaté sloučeniny MeSH
• pyrimidiny MeSH
• radiosenzibilizující látky MeSH

We study the reactivity of misonidazole with low-energy electrons in a water environment combining experiment and theoretical modelling. The environment is modelled by sequential hydration of misonidazole clusters in vacuum. The well-defined experimental conditions enable computational modeling of the observed reactions. While the NO 2 - dissociative electron attachment channel is suppressed, as also observed previously for other molecules, the OH - channel remains open. Such behavior is enabled by the high hydration energy of OH - and ring formation in the neutral radical co-fragment. These observations help to understand the mechanism of bio-reductive drug action. Electron-induced formation of covalent bonds is then important not only for biological processes but may find applications also in technology.

• Klíčová slova
• bond formation, clusters, electron attachment, low-energy electron, misonidazole,
• MeSH
• elektrony * MeSH
• misonidazol chemie   MeSH
• molekulární modely MeSH
• molekulární struktura MeSH
• rozpouštědla MeSH
• spektrální analýza MeSH
• teoretické modely MeSH
• voda MeSH
• Publikační typ
• časopisecké články MeSH
• Názvy látek
• misonidazol MeSH
• rozpouštědla MeSH
• voda MeSH