Statistical investigations of the S(D-1) plus HD reaction in the quantum regime

2021-10-27T10:46:59+02:00Tags: , , , |

Authors: Gonzalez-Lezana, Tomas; Larregaray, Pascal; Bonnet, Laurent Journal: CHEMICAL PHYSICS LETTERS Publication date: 2021/01/16 DOI: 10.1016/j.cplett.2020.138228 Abstract: The dynamics of the Se (D-1)+HD reaction has been investigated in the low energy regime by means of a statistical quantum method and mean potential phase space theory. Statistical predictions for cross sections down to 10(-4) eV and [...]

Aggregation of coronene: the effect of carboxyl and amine functional groups

2021-10-27T10:46:59+02:00Tags: , , , |

Authors: Correia, C. F. O.; Marques, J. M. C.; Bartolomei, M.; Pirani, F.; Macoas, E.; Martinho, J. M. G. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2021/01/14 DOI: 10.1039/d0cp05447j Abstract: The aggregation of coronene is relevant to understand the formation of carbon nanomaterials, including graphene quantum dots (GQDs) that show exceptional photophysical properties. This article [...]

Site-specific hydrogen-atom elimination in photoexcited alkyl radicals

2021-10-27T10:46:58+02:00Tags: , , , |

Authors: Chicharro, David, V; Zanchet, Alexandre; Bouallagui, Aymen; Rubio-Lago, Luis; Garcia-Vela, Alberto; Banares, Luis; Marggi Poullain, Sonia Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2021/01/21 DOI: 10.1039/d0cp05410k Abstract: A prompt site-specific hydrogen-atom elimination from the a-carbon atom (C-alpha) has been recently reported to occur in the photodissociation of ethyl radicals following excitation at 201 nm [...]

Computational density-functional approaches on finite-size and guest-lattice effects in CO2@sII clathrate hydrate

2021-10-27T10:46:58+02:00Tags: , , , |

Authors: Cabrera-Ramirez, Adriana; Yanes-Rodriguez, Raquel; Prosmiti, Rita Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2021/01/28 DOI: 10.1063/5.0039323 Abstract: We performed first-principles computations to investigate guest-host/host-host effects on the encapsulation of the CO2 molecule in sII clathrate hydrates from finite-size clusters up to periodic 3D crystal lattice systems. Structural and energetic properties were first computed for [...]

Exploring CO2@sI Clathrate Hydrates as CO2 Storage Agents by Computational Density Functional Approaches

2021-10-27T10:46:55+02:00Tags: , , , |

Authors: Cabrera-Ramirez, Adriana; Arismendi-Arrieta, Daniel J.; Valdes, Alvaro; Prosmiti, Rita Journal: CHEMPHYSCHEM Publication date: 2021/02/16 DOI: 10.1002/cphc.202001035 Abstract: The formation of specific clathrate hydrates and their transformation at given thermodynamic conditions depends on the interactions between the guest molecule/s and the host water lattice. Understanding their structural stability is essential to control structure-property relations involved [...]

Laboratory Observation of, Astrochemical Search for, and Structure of Elusive Erythrulose in the Interstellar Medium

2021-10-27T10:46:55+02:00Tags: , , , , |

Authors: Insausti, Aran; Alonso, Elena R.; Tercero, Belen; Santos, Jose, I; Calabrese, Camilla; Vogt, Natalja; Corzana, Francisco; Demaison, Jean; Cernicharo, Jose; Cocinero, Emilio J. Journal: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Publication date: 2021/02/04 DOI: 10.1021/acs.jpclett.0c03050 Abstract: Rotational spectroscopy provides the most powerful means of identifying molecules of biological interest in the interstellar medium (ISM), but [...]

An improved set of electron-THFA cross sections refined through a neural network-based analysis of swarm data

2021-10-27T10:46:55+02:00Tags: , , , |

Authors: Stokes, P. W.; Foster, S. P.; Casey, M. J. E.; Cocks, D. G.; Gonzalez-Magana, O.; de Urquijo, J.; Garcia, G.; Brunger, M. J.; White, R. D. Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2021/02/28 DOI: 10.1063/5.0043759 Abstract: We review experimental and theoretical cross sections for electron transport in alpha -tetrahydrofurfuryl alcohol (THFA) and, in [...]

Energy exchange rate coefficients from vibrational inelastic O-2(Sigma g-3) + O-2(Sigma g-3) collisions on a new spin-averaged potential energy surface

2021-10-27T10:46:55+02:00Tags: , , , |

Authors: Hong, Qizhen; Sun, Quanhua; Pirani, Fernando; Valentin-Rodriguez, Monica A.; Hernandez-Lamoneda, Ramon; Coletti, Cecilia; Hernandez, Marta I.; Bartolomei, Massimiliano Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2021/02/14 DOI: 10.1063/5.0041244 Abstract: A new spin-averaged potential energy surface (PES) for non-reactive O-2(Sigma g-3) + O-2(Sigma g-3) collisions is presented. The potential is formulated analytically according to the [...]

Rate constants for the H+ + H-2 reaction from 5 K to 3000 K with a statistical quantum method

2021-10-27T10:46:55+02:00Tags: , , , |

Authors: Gonzalez-Lezana, Tomas; Hily-Blant, Pierre; Faure, Alexandre Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2021/03/07 DOI: 10.1063/5.0039629 Abstract: An exhaustive investigation of state-to-state H+ + H-2(v, j) -> H+ + H-2(v ', j ') transitions for rovibrational levels of molecular hydrogen below 1.3 eV from the bottom of the H-2 well is carried out by [...]

Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H2CO + OH reaction

2021-10-27T10:46:54+02:00Tags: , , , |

Authors: del Mazo-Sevillano, Pablo; Aguado, Alfredo; Roncero, Octavio Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2021/03/07 DOI: 10.1063/5.0044009 Abstract: A new potential energy surface (PES) and dynamical study of the reactive process of H2CO + OH toward the formation of HCO + H2O and HCOOH + H are presented. In this work, a source of [...]

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