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

2022-09-19T15:57:16+02:00Tags: , |

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 [...]

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

2022-09-19T15:57:16+02:00Tags: , |

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

2022-09-19T15:57:14+02:00Tags: , |

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 [...]

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 [...]

Vibrational Energy Transfer in CO+N-2 Collisions: A Database for V-V and V-T/R Quantum-Classical Rate Coefficients

2021-12-01T20:21:00+01:00Tags: , |

Authors: Hong, Qizhen; Bartolomei, Massimiliano; Coletti, Cecilia; Lombardi, Andrea; Sun, Quanhua; Pirani, Fernando Journal: MOLECULES Publication date: 2021/12/01 DOI: 10.3390/molecules26237152 Abstract: Knowledge of energy exchange rate constants in inelastic collisions is critically required for accurate characterization and simulation of several processes in gaseous environments, including planetary atmospheres, plasma, combustion, etc. Determination of these rate constants [...]

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

2021-10-28T11:12:12+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, [...]

A Path Integral Molecular Dynamics Simulation of a Harpoon-Type Redox Reaction in a Helium Nanodroplet

2021-10-01T20:21:00+02:00Tags: , |

Authors: Castillo-Garcia, Alvaro; Hauser, Andreas W.; De Lara-Castells, Maria Pilar; Villarreal, Pablo Journal: MOLECULES Publication date: 2021/10/01 DOI: 10.3390/molecules26195783 Abstract: We present path integral molecular dynamics (PIMD) calculations of an electron transfer from a heliophobic Cs2 dimer in its (3 sigma u) state, located on the surface of a He droplet, to a heliophilic, fully [...]

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