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 [...]

Double and Triple Differential Cross Sections for Single Ionization of Benzene by Electron Impact

2022-04-05T17:41:08+02:00Tags: , |

Authors: Lozano, Ana I.; Costa, Filipe; Ren, Xueguang; Dorn, Alexander; Alvarez, Lidia; Blanco, Francisco; Limao-Vieira, Paulo; Garcia, Gustavo Journal: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES Publication date: 2021/05/01 DOI: 10.3390/ijms22094601 Abstract: Experimental results for the electron impact ionization of benzene, providing double (DDCS) and triple differential cross sections (TDCS) at the incident energy of 90 eV, [...]

On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds

2022-04-05T17:41:01+02:00Tags: , |

Authors: Manuel Guevara-Vela, Jose; Gallegos, Miguel; Valentin-Rodriguez, Monica A.; Costales, Aurora; Rocha-Rinza, Tomas; Martin Pendas, Angel Journal: MOLECULES Publication date: 2021/07/01 DOI: 10.3390/molecules26144196 Abstract: Resonance-assisted hydrogen bonds (RAHB) are intramolecular contacts that are characterised by being particularly energetic. This fact is often attributed to the delocalisation of pi electrons in the system. In the present [...]

Atom-Diatom Reactive Scattering Collisions in Protonated Rare Gas Systems

2022-04-05T17:41:00+02:00Tags: , |

Authors: Koner, Debasish; Barrios, Lizandra; Gonzalez-Lezana, Tomas; Panda, Aditya N. Journal: MOLECULES Publication date: 2021/07/01 DOI: 10.3390/molecules26144206 Abstract: The study of the dynamics of atom-diatom reactions involving two rare gas (Rg) atoms and protons is of crucial importance given the astrophysical relevance of these processes. In a series of previous studies, we have been investigating [...]

Ca+ Ions Solvated in Helium Clusters

2022-04-04T17:52:53+02:00Tags: , |

Authors: Bartolomei, Massimiliano; Martini, Paul; Perez de Tudela, Ricardo; Gonzalez-Lezana, Tomas; Hernandez, Marta I.; Campos-Martinez, Jose; Hernandez-Rojas, Javier; Breton, Jose; Scheier, Paul Journal: MOLECULES Publication date: 2021/06/01 DOI: 10.3390/molecules26123642 Abstract: We present a combined experimental and theoretical investigation on Ca+ ions in helium droplets, He N Ca+ . The clusters have been formed in the [...]

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