An unrestricted approach for the accurate calculation of the interaction potentials of open-shell monomers: The case of O-2-O-2

2021-02-12T10:08:08+01:00Tags: , , , |

Authors: Valentin-Rodriguez, Monica A.; Bartolomei, Massimiliano; Hernandez, Marta I.; Campos-Martinez, Jose; Hernandez-Lamoneda, Ramon Contribution: Article Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2020/05/14 DOI: 10.1063/5.0005171 Abstract: The properties of molecular oxygen including its condensed phases continue to be of great relevance for the scientific community. The richness and complexity of its associated properties stem from the [...]

Chemical equilibrium in AGB atmospheres: successes, failures, and prospects for small molecules, clusters, and condensates

2021-02-12T10:08:08+01:00Tags: |

Authors: Agundez, M.; Martinez, J., I; de Andres, P. L.; Cernicharo, J.; Martin-Gago, J. A. Contribution: Article Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2020/05/14 DOI: 10.1051/0004-6361/202037496 Abstract: Chemical equilibrium has proven extremely useful for predicting the chemical composition of AGB atmospheres. Here we use a recently developed code and an updated thermochemical database that includes gaseous [...]

Gas phase Elemental abundances in Molecular cloudS (GEMS): II. On the quest for the sulphur reservoir in molecular clouds: the H2S case

2021-02-12T10:08:08+01:00Tags: |

Authors: Navarro-Almaida, D.; Le Gal, R.; Fuente, A.; Riviere-Marichalar, P.; Wakelam, V; Cazaux, S.; Caselli, P.; Laas, J. C.; Alonso-Albi, T.; Loison, J. C.; Gerin, M.; Kramer, C.; Roueff, E.; Bachillerl, R.; Commercon, B.; Friesen, R.; Garcia-Burillo, S.; Goicoechea, J. R.; Giuliano, B. M.; Jimenez-Serram, I; Kirk, J. M.; Lattanzi, V; Malinen, J.; Marcelino, N.; [...]

Inelastic rate coefficients based on an improved potential energy surface for N-2 + N-2 collisions in a wide temperature range

2021-02-12T10:08:08+01:00Tags: , , , |

Authors: Hong, Qizhen; Sun, Quanhua; Bartolomei, Massimiliano; Pirani, Fernando; Coletti, Cecilia Contribution: Article Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2020/05/07 DOI: 10.1039/d0cp00364f Abstract: A modification in the potential energy surface (PES) for N-2-N-2 interactions, reported in the literature [D. Cappelletti et al., Phys. Chem. Chem. Phys., 2008, 10, 4281], has been presented to improve its [...]

Electron impact ionization and fragmentation of biofuels

2021-02-12T10:08:08+01:00Tags: , , |

Authors: Lopes, M. Cristina A.; Pires, Wesley A. D.; Nixon, Kate L.; Amorim, Raony A. A.; da Silva, Daniel G. M.; Fernandes, Anne C. P.; Ghosh, Santunu; Jones, Darryl B.; Campbell, Laurence; Neves, Rafael F. C.; Duque, Humberto V.; Garcia, Gustavo; Blanco, Francisco; Brunger, Michael J. Contribution: Review Journal: EUROPEAN PHYSICAL JOURNAL D Publication date: 2020/05/05 [...]

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