Confining He Atoms in Diverse Ice-Phases: Examining the Stability of He Hydrate Crystals through DFT Approaches

2024-03-27T13:58:34+01:00Tags: , |

Authors: Yanes-Rodriguez, Raquel; Prosmiti, Rita Journal: MOLECULES Publication date: 2023/12/01 DOI: 10.3390/molecules28237893 Abstract: In the realm of solid water hydrostructures, helium atoms have a tendency to occupy the interstitial spaces formed within the crystal lattice of ice structures. The primary objective of this study is to examine the stability of various ice crystals when influenced [...]

Graphene as Nanocarrier for Gold(I)-Monocarbene Complexes: Strength and Nature of Physisorption

2024-03-27T13:58:15+01:00Tags: , |

Authors: Orek, Cahit; Bartolomei, Massimiliano; Coletti, Cecilia; Bulut, Niyazi Journal: MOLECULES Publication date: 2023/05/07 DOI: 10.3390/molecules28093941 Abstract: Gold(I) metal complexes are finding increasing applications as therapeutic agents against a variety of diseases. As their potential use as effective metallodrugs is continuously confirmed, the issue of their administration, distribution and delivery to desired biological targets emerges. [...]

Electron Scattering from 1-Methyl-5-Nitroimidazole: Cross-Sections for Modeling Electron Transport through Potential Radiosensitizers

2024-03-27T13:58:02+01:00Tags: , |

Authors: Lozano, Ana I.; Alvarez, Lidia; Garcia-Abenza, Adrian; Guerra, Carlos; Kossoski, Fabris; Rosado, Jaime; Blanco, Francisco; Oller, Juan Carlos; Hasan, Mahmudul; Centurion, Martin; Weber, Thorsten; Slaughter, Daniel S.; Mootheril, Deepthy M.; Dorn, Alexander; Kumar, Sarvesh; Limao-Vieira, Paulo; Colmenares, Rafael; Garcia, Gustavo Journal: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES Publication date: 2023/08/01 DOI: 10.3390/ijms241512182 Abstract: In this [...]

Dependence of Induced Biological Damage on the Energy Distribution and Intensity of Clinical Intra-Operative Radiotherapy Electron Beams

2024-03-27T13:57:23+01:00Tags: , |

Authors: Colmenares, Rafael; Carrion-Marchante, Rebeca; Martin, M. Elena; Munoz, Laura Salinas; Garcia-Bermejo, Maria Laura; Oller, Juan C.; Munoz, Antonio; Blanco, Francisco; Rosado, Jaime; Lozano, Ana I.; alvarez, Sofia; Garcia-Vicente, Feliciano; Garcia, Gustavo Journal: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES Publication date: 2023/07/01 DOI: 10.3390/ijms241310816 Abstract: The survival fraction of epithelial HaCaT cells was analysed to assess [...]

Absolute Differential Cross-Sections for Elastic Electron Scattering from Sevoflurane Molecule in the Energy Range from 50-300 eV

2023-02-21T13:37:30+01:00Tags: , |

Authors: Vukalovic, Jelena; Maljkovic, Jelena B.; Blanco, Francisco; Garcia, Gustavo; Predojevic, Branko; Marinkovic, Bratislav P. Journal: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES Publication date: 2022/01/01 DOI: 10.3390/ijms23010021 Abstract: We report the results of the measurements and calculations of the absolute differential elastic electron scattering cross-sections (DCSs) from sevoflurane molecule (C4H3F7O). The experimental absolute DCSs for elastic [...]

Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O-2(-)) Collisions with Benzene (C6H6) Molecules

2023-02-21T13:37:16+01:00Tags: , |

Authors: Guerra, Carlos; Kumar, Sarvesh; Aguilar-Galindo, Fernando; Diaz-Tendero, Sergio; Lozano, Ana I.; Mendes, Monica; Oller, Juan C.; Limao-Vieira, Paulo; Garcia, Gustavo Journal: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES Publication date: 2022/02/01 DOI: 10.3390/ijms23031266 Abstract: In this study, novel experimental total electron detachment cross sections for O-2(-) collisions with benzene molecules are reported for the impact energy [...]

A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters

2023-02-21T13:37:12+01:00Tags: , |

Authors: Rodriguez-Segundo, Raul; Arismendi-Arrieta, Daniel J.; Prosmiti, Rita Journal: MOLECULES Publication date: 2022/03/01 DOI: 10.3390/molecules27051654 Abstract: Dissolved ions in aqueous media are ubiquitous in many physicochemical processes, with a direct impact on research fields, such as chemistry, climate, biology, and industry. Ions play a crucial role in the structure of the surrounding network of water [...]

Bound Electron Enhanced Radiosensitisation of Nimorazole upon Charge Transfer

2023-02-21T13:36:46+01:00Tags: , |

Authors: Kumar, Sarvesh; Ben Chouikha, Islem; Kerkeni, Boutheina; Garcia, Gustavo; Limao-Vieira, Paulo Journal: MOLECULES Publication date: 2022/07/01 DOI: 10.3390/molecules27134134 Abstract: This novel work reports nimorazole (NIMO) radiosensitizer reduction upon electron transfer in collisions with neutral potassium (K) atoms in the lab frame energy range of 10-400 eV. The negative ions formed in this energy range [...]

Sensing the ortho Positions in C6Cl6 and C6H4Cl2 from Cl-2(-) Formation upon Molecular Reduction

2023-02-21T13:36:29+01:00Tags: , |

Authors: Kumar, Sarvesh; Romero, Jose; Probst, Michael; Maihom, Thana; Garcia, Gustavo; Limao-Vieira, Paulo Journal: MOLECULES Publication date: 2022/08/01 DOI: 10.3390/molecules27154820 Abstract: The geometrical effect of chlorine atom positions in polyatomic molecules after capturing a low-energy electron is shown to be a prevalent mechanism yielding Cl-2(-). In this work, we investigated hexachlorobenzene reduction in electron transfer [...]

Multilayer Graphtriyne Membranes for Separation and Storage of CO2: Molecular Dynamics Simulations of Post-Combustion Model Mixtures

2023-02-21T13:36:25+01:00Tags: , |

Authors: Apriliyanto, Yusuf Bramastya; Faginas-Lago, Noelia; Evangelisti, Stefano; Bartolomei, Massimiliano; Leininger, Thierry; Pirani, Fernando; Pacifici, Leonardo; Lombardi, Andrea Journal: MOLECULES Publication date: 2022/09/01 DOI: 10.3390/molecules27185958 Abstract: The ability to remove carbon dioxide from gaseous mixtures is a necessary step toward the reduction of greenhouse gas emissions. As a contribution to this field of research, we [...]

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