Unraveling the Origin of Symmetry Breaking in H2O@C-60 Endofullerene Through Quantum Computations

2022-06-22T16:42:03+02:00Tags: , , , |

Authors: Carrillo-Bohorquez, Orlando; Valdes, Alvaro; Prosmiti, Rita Journal: CHEMPHYSCHEM Publication date: 2022/03/14 DOI: 10.1002/cphc.202200034 Abstract: We explore the origin of the anomalous splitting of the 1(01) levels reported experimentally for the H2O@C-60 endofullerene, in order to give some insight about the physical interpretations of the symmetry breaking observed. We performed fully-coupled quantum computations within the [...]

Helium structures around SF5+ and SF6+: novel intermolecular potential and mass spectrometry experiments

2022-04-19T10:18:59+02:00Tags: , , , |

Authors: Zunzunegui-Bru, Eva; Gruber, Elisabeth; Bergmeister, Stefan; Meyer, Miriam; Zappa, Fabio; Bartolomei, Massimiliano; Pirani, Fernando; Villarreal, Pablo; Gonzalez-Lezana, Tomas; Scheier, Paul Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2022/01/26 DOI: 10.1039/d1cp04725f Abstract: Helium clusters around the recently experimentally observed sulphur hexafluoride SF6+ and sulphur pentafluoride SF5+ ions are investigated using a combined experimental and theoretical [...]

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

2022-04-05T17:41:22+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 [...]

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

2022-04-05T17:41:19+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 [...]

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

2022-04-05T17:41:19+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 [...]

Site-specific hydrogen-atom elimination in photoexcited alkyl radicals

2022-04-05T17:41:19+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 [...]

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

2022-04-05T17:41:18+02:00Tags: , , , |

Authors: Gonzalez-Lezana, Tomas; Hily-Blant, Pierre; Faure, Alexandre Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2021/02/07 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 [...]

Recommended Cross Sections for Electron-Indium Scattering

2022-04-05T17:41:17+02:00Tags: , , , |

Authors: Hamilton, K. R.; Zatsarinny, O.; Bartschat, K.; Rabasovic, M. S.; Sevic, D.; Marinkovic, B. P.; Dujko, S.; Atic, J.; Fursa, D. V.; Bray, I.; McEachran, R. P.; Blanco, F.; Garcia, G.; Stokes, P. W.; White, R. D.; Jones, D. B.; Campbell, L.; Brunger, M. J. Journal: JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA Publication [...]

An unrestricted approach for the accurate calculation of the intermolecular potential of (O-2)(4): Implications for the solid epsilon phase

2022-04-05T17:41:14+02:00Tags: , , , |

Authors: Valentin-Rodriguez, Monica A.; Bartolomei, Massimiliano; Hernandez, Marta I.; Campos-Martinez, Jose; Hernandez-Lamoneda, Ramon Journal: JOURNAL OF CHEMICAL PHYSICS Publication date: 2021/03/14 DOI: 10.1063/5.0038926 Abstract: Oxygen in its elemental form shows a variety of magnetic properties in its condensed phases; in particular, the epsilon solid phase loses its magnetism. These phenomena reflect the nature of the [...]

The electron-phonon coupling constant for single-layer graphene on metal substrates determined from He atom scattering

2022-04-05T17:41:09+02:00Tags: , , , |

Authors: Benedek, Giorgio; Manson, Joseph R.; Miret-Artes, Salvador Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2021/04/07 DOI: 10.1039/d0cp04729e Abstract: Recent theory has demonstrated that the value of the electron-phonon coupling strength lambda can be extracted directly from the thermal attenuation (Debye-Waller factor) of helium atom scattering reflectivity. This theory is here extended to multivalley semimetal [...]

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